LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 6.14384 6.14384 6.14384 Created orthogonal box = (0 0 0) to (7.52464 4.34435 205.735) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 10.0329 8.68871 10.6414 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 17.9 ghost atom cutoff = 17.9 binsize = 8.95, bins = 1 1 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -18.942292 -18.942292 406.02731 -32.045178 -32.045178 1282.1723 -18.942292 0 100 -19.232885 -19.232885 -22.148135 -25.277045 -25.292154 -15.875207 -19.232885 0 200 -19.236198 -19.236198 0.573385 0.29967528 0.78902766 0.63145205 -19.236198 0 300 -19.236667 -19.236667 0.2424348 0.16165404 0.34180938 0.22384097 -19.236667 0 400 -19.236828 -19.236828 -0.2711931 0.14570272 0.04734279 -1.0066248 -19.236828 0 500 -19.23691 -19.23691 0.043865976 0.045252449 0.045434016 0.040911463 -19.23691 0 600 -19.23691 -19.23691 0.0056224787 0.013018112 -0.0051462414 0.0089955655 -19.23691 0 700 -19.23691 -19.23691 -0.0003789121 -0.0055346979 -0.0063002193 0.010698181 -19.23691 0 800 -19.239122 -19.239122 54.61962 33.180741 116.25965 14.418465 -19.239122 0 900 -19.280933 -19.280933 2.2706425 3.7498035 15.741317 -12.679193 -19.280933 0 1000 -19.294928 -19.294928 -10.017037 -2.5783484 -12.733065 -14.739698 -19.294928 0 1100 -19.299413 -19.299413 -1.1212262 -0.99558754 -0.30528666 -2.0628045 -19.299413 0 1200 -19.303486 -19.303486 -0.18114348 -2.2137404 -0.96359085 2.6339009 -19.303486 0 1300 -19.304912 -19.304912 14.980129 42.59323 50.647879 -48.300721 -19.304912 0 1400 -19.306438 -19.306438 -4.2750028 -10.364614 0.97793428 -3.4383289 -19.306438 0 1500 -19.306612 -19.306612 -0.30147751 -0.22859295 -0.14885348 -0.52698609 -19.306612 0 1600 -19.306694 -19.306694 -0.093385871 -0.19848887 0.19867177 -0.28034051 -19.306694 0 1700 -19.306735 -19.306735 -0.077143456 -0.29021421 0.77664131 -0.71785747 -19.306735 0 1800 -19.306825 -19.306825 0.51741798 1.1959506 0.61375926 -0.25745593 -19.306825 0 1900 -19.306831 -19.306831 -0.37245052 0.18813966 -0.21543455 -1.0900567 -19.306831 0 2000 -19.306868 -19.306868 0.29366101 0.39035542 0.19056861 0.30005899 -19.306868 0 2100 -19.306877 -19.306877 -0.22199747 -0.11977602 -0.12462034 -0.42159605 -19.306877 0 2200 -19.306896 -19.306896 -0.075655491 1.2253678 -1.1853797 -0.26695463 -19.306896 0 2300 -19.30692 -19.30692 -0.2717895 -0.10827032 -0.51138481 -0.19571338 -19.30692 0 2400 -19.306921 -19.306921 -0.0097055434 0.044314182 -0.041369748 -0.032061064 -19.306921 0 2500 -19.306921 -19.306921 0.027673716 0.011287971 0.031235692 0.040497484 -19.306921 0 2600 -19.306922 -19.306922 -0.223717 -0.15885261 -0.35045633 -0.16184204 -19.306922 0 2700 -19.306922 -19.306922 0.018806185 0.013573817 0.03679331 0.0060514284 -19.306922 0 2800 -19.306922 -19.306922 -0.0028772023 -0.04558919 0.0037137706 0.033243812 -19.306922 0 2900 -19.306922 -19.306922 0.029670739 0.044437098 0.025766661 0.018808458 -19.306922 0 3000 -19.306922 -19.306922 -0.0038591155 -0.015461176 -0.0035178988 0.0074017285 -19.306922 0 3100 -19.306922 -19.306922 -0.0065349636 0.011516071 -0.0066029107 -0.024518051 -19.306922 0 3200 -19.306922 -19.306922 -0.00054895079 -0.00022933584 -0.00089931868 -0.00051819786 -19.306922 0 3300 -19.306922 -19.306922 0.0004937945 0.0012533371 -0.001992006 0.0022200524 -19.306922 0 3400 -19.306922 -19.306922 0.0030796516 0.0050731508 -0.00098106894 0.0051468729 -19.306922 0 3500 -19.306922 -19.306922 0.00016330383 0.00094830559 -0.00082879645 0.00037040235 -19.306922 0 3600 -19.306922 -19.306922 -0.0004438474 -0.00064123407 -0.00078082873 9.0520583e-05 -19.306922 0 3700 -19.306922 -19.306922 0.00021610699 0.00031006324 0.00011799953 0.00022025819 -19.306922 0 3800 -19.306922 -19.306922 -6.8070677e-06 -1.5403671e-07 -5.3154839e-06 -1.4951683e-05 -19.306922 0 3900 -19.306922 -19.306922 -4.7985968e-07 -1.2319225e-06 1.0021018e-06 -1.2097584e-06 -19.306922 0 4000 -19.306922 -19.306922 8.6104875e-07 8.5796898e-07 1.3128745e-06 4.1230273e-07 -19.306922 0 4087 -19.306922 -19.306922 6.6024467e-07 2.9859142e-07 1.1242643e-06 5.578783e-07 -19.306922 0 Loop time of 26.7259 on 1 procs for 4087 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -18.942292335 -19.3069219078 -19.3069219078 Force two-norm initial, final = 5.59482 5.41161e-09 Force max component initial, final = 5.38213 4.70937e-09 Final line search alpha, max atom move = 1 4.70937e-09 Iterations, force evaluations = 4087 8159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.004 | 25.004 | 25.004 | 0.0 | 93.56 Neigh | 0.87699 | 0.87699 | 0.87699 | 0.0 | 3.28 Comm | 0.25824 | 0.25824 | 0.25824 | 0.0 | 0.97 Output | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5855 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7474 ave 7474 max 7474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44810 ave 44810 max 44810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44810 Ave neighs/atom = 386.293 Neighbor list builds = 949 Dangerous builds = 638 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4087 -18.940144 -18.940144 403.99531 84.354406 -144.95175 1272.5833 -18.940144 0 4100 -19.196639 -19.196639 -44.873917 -221.47763 63.441725 23.414153 -19.196639 0 4200 -19.227835 -19.227835 0.97635249 1.6501068 -0.73592658 2.0148772 -19.227835 0 4300 -19.23056 -19.23056 -1.2020653 -2.5162245 0.13959281 -1.2295643 -19.23056 0 4400 -19.231112 -19.231112 -3.3348892 0.77721085 -8.365381 -2.4164974 -19.231112 0 4500 -19.260595 -19.260595 29.745106 47.817406 53.692185 -12.274271 -19.260595 0 4600 -19.284957 -19.284957 -6.2997628 12.697017 -32.13019 0.53388419 -19.284957 0 4700 -19.296145 -19.296145 -29.460808 -21.081719 -38.260847 -29.039859 -19.296145 0 4800 -19.300265 -19.300265 1.7400081 7.7830998 11.749269 -14.312345 -19.300265 0 4900 -19.303335 -19.303335 -1.169431 1.1991427 -1.3098078 -3.397628 -19.303335 0 5000 -19.305199 -19.305199 -8.7476987 -9.4952497 -8.9041515 -7.843695 -19.305199 0 5100 -19.30762 -19.30762 0.70036174 0.98489131 0.053158448 1.0630355 -19.30762 0 5200 -19.3085 -19.3085 -0.19346696 3.4403626 -1.3909517 -2.6298118 -19.3085 0 5300 -19.309392 -19.309392 -2.8845453 1.1218778 -7.8529032 -1.9226105 -19.309392 0 5400 -19.311022 -19.311022 -0.15996896 -0.76887018 2.3918989 -2.1029356 -19.311022 0 5500 -19.311085 -19.311085 -0.16937015 1.2850206 -1.0895362 -0.70359483 -19.311085 0 5600 -19.311189 -19.311189 -0.072538313 1.0504112 -1.3709516 0.10292543 -19.311189 0 5700 -19.311204 -19.311204 -0.17241152 -1.1298064 0.29896749 0.31360435 -19.311204 0 5800 -19.311222 -19.311222 0.38482601 0.79562704 0.23683503 0.12201596 -19.311222 0 5900 -19.311251 -19.311251 -0.30113572 -0.0080105049 0.40798851 -1.3033852 -19.311251 0 6000 -19.311278 -19.311278 0.0016824202 0.15726781 0.14831391 -0.30053446 -19.311278 0 6100 -19.311279 -19.311279 0.15302849 0.23018889 -0.00025586437 0.22915244 -19.311279 0 6200 -19.311282 -19.311282 -0.30619697 -0.23204134 -0.27693482 -0.40961474 -19.311282 0 6300 -19.311284 -19.311284 -0.18959377 -0.33360528 0.10172829 -0.33690431 -19.311284 0 6400 -19.311286 -19.311286 -0.2834381 0.73937858 -0.91920868 -0.6704842 -19.311286 0 6500 -19.311288 -19.311288 -0.0025981279 0.0030164397 -0.0021976805 -0.0086131427 -19.311288 0 6600 -19.311288 -19.311288 -0.0045737717 -0.0047314251 -0.0042972788 -0.0046926111 -19.311288 0 6700 -19.311288 -19.311288 0.0061816808 -0.0019962798 0.012125151 0.0084161709 -19.311288 0 6800 -19.311288 -19.311288 -0.019180279 -0.0094539085 -0.015757397 -0.03232953 -19.311288 0 6900 -19.311288 -19.311288 0.0013071936 0.010632412 -0.0041954149 -0.0025154161 -19.311288 0 7000 -19.311288 -19.311288 -0.0024229517 -0.00065431854 -0.0016604932 -0.0049540433 -19.311288 0 7100 -19.311288 -19.311288 -0.001146303 0.00078430126 -0.00068479435 -0.0035384158 -19.311288 0 7200 -19.311288 -19.311288 -0.00023915949 0.00069307196 0.00025431373 -0.0016648642 -19.311288 0 7300 -19.311288 -19.311288 0.00069683367 0.0016882966 -0.0010666936 0.001468898 -19.311288 0 7400 -19.311288 -19.311288 0.0013838454 0.0030321721 0.00040357183 0.00071579217 -19.311288 0 7500 -19.311288 -19.311288 0.00023187297 0.00035062538 4.1713017e-05 0.00030328052 -19.311288 0 7600 -19.311288 -19.311288 -1.452193e-06 -1.4551925e-06 -1.0311027e-06 -1.8702838e-06 -19.311288 0 7700 -19.311288 -19.311288 3.6340879e-05 -2.0457712e-05 -5.1879111e-05 0.00018135946 -19.311288 0 7800 -19.311288 -19.311288 -4.9141305e-05 -4.0656435e-05 -3.1940765e-05 -7.4826715e-05 -19.311288 0 7900 -19.311288 -19.311288 2.7022449e-05 3.0654331e-05 2.7133036e-05 2.3279982e-05 -19.311288 0 7952 -19.311288 -19.311288 -5.6684289e-08 -7.4512299e-06 7.388994e-06 -1.0781695e-07 -19.311288 0 Loop time of 25.6261 on 1 procs for 3865 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -18.9401439539 -19.3112878086 -19.3112878086 Force two-norm initial, final = 5.59223 5.54742e-08 Force max component initial, final = 5.34262 3.12082e-08 Final line search alpha, max atom move = 0.5 1.56041e-08 Iterations, force evaluations = 3865 7720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.783 | 23.783 | 23.783 | 0.0 | 92.81 Neigh | 1.0255 | 1.0255 | 1.0255 | 0.0 | 4.00 Comm | 0.25971 | 0.25971 | 0.25971 | 0.0 | 1.01 Output | 0.0010386 | 0.0010386 | 0.0010386 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5564 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43267 ave 43267 max 43267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43267 Ave neighs/atom = 372.991 Neighbor list builds = 1127 Dangerous builds = 739 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7952 -19.311288 -19.311288 -5.6684645e-08 -7.4512284e-06 7.3889937e-06 -1.0781925e-07 -19.311288 0 7959 -19.311288 -19.311288 9.0808432e-08 1.1327432e-06 1.0862501e-06 -1.946568e-06 -19.311288 0 Loop time of 0.0358341 on 1 procs for 7 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3112878086 -19.3112878086 -19.3112878086 Force two-norm initial, final = 5.00606e-08 1.34389e-08 Force max component initial, final = 3.12782e-08 8.17117e-09 Final line search alpha, max atom move = 0.5 4.08558e-09 Iterations, force evaluations = 7 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03477 | 0.03477 | 0.03477 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.03 Other | | 0.0007682 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7959 -19.309146 -19.309146 2.5066985 -12.705342 13.597283 6.6281543 -19.309146 0 8000 -19.309187 -19.309187 -0.15556557 -0.12515623 0.002082784 -0.34362327 -19.309187 0 8100 -19.30919 -19.30919 -0.17826994 -0.079585982 -0.19871007 -0.25651378 -19.30919 0 8200 -19.309191 -19.309191 -0.11449861 -0.27792581 -0.011914665 -0.053655352 -19.309191 0 8300 -19.309192 -19.309192 -0.085012017 -0.12920765 0.033233395 -0.1590618 -19.309192 0 8400 -19.309193 -19.309193 -0.019594587 -0.035394468 0.0048895842 -0.028278876 -19.309193 0 8500 -19.309193 -19.309193 -0.0098972299 -0.021727 0.0009021653 -0.0088668547 -19.309193 0 8600 -19.309193 -19.309193 -0.0064327416 0.0028701857 -0.0098553376 -0.012313073 -19.309193 0 8700 -19.309193 -19.309193 0.0051791543 0.0059513045 0.010083423 -0.00049726488 -19.309193 0 8800 -19.309193 -19.309193 -7.3533192e-06 -5.4421927e-06 0.00030914491 -0.00032576268 -19.309193 0 8900 -19.309193 -19.309193 -0.00051224648 -0.00054067081 -0.00026670846 -0.00072936018 -19.309193 0 8948 -19.309193 -19.309193 -0.00026433451 -0.0003525021 -0.00041857659 -2.1924855e-05 -19.309193 0 Loop time of 6.19877 on 1 procs for 989 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3091462506 -19.3091928376 -19.3091928376 Force two-norm initial, final = 0.0831097 2.33875e-06 Force max component initial, final = 0.0570777 1.75673e-06 Final line search alpha, max atom move = 1 1.75673e-06 Iterations, force evaluations = 989 1977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0007 | 6.0007 | 6.0007 | 0.0 | 96.80 Neigh | 0.0056212 | 0.0056212 | 0.0056212 | 0.0 | 0.09 Comm | 0.048032 | 0.048032 | 0.048032 | 0.0 | 0.77 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.0011172 | 0.0011172 | 0.0011172 | 0.0 | 0.02 Other | | 0.1431 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43452 ave 43452 max 43452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43452 Ave neighs/atom = 374.586 Neighbor list builds = 7 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8948 -19.303863 -19.303863 6.340048 -11.210048 13.717679 16.512513 -19.303863 0 9000 -19.304061 -19.304061 0.94824521 0.63623986 0.74935815 1.4591376 -19.304061 0 9100 -19.304066 -19.304066 -0.028307272 -0.024530274 0.014374419 -0.074765961 -19.304066 0 9200 -19.304067 -19.304067 -0.018132687 -0.032277404 -0.012482759 -0.0096378974 -19.304067 0 9300 -19.304067 -19.304067 0.0094539683 0.0023810619 0.01942244 0.0065584032 -19.304067 0 9400 -19.304067 -19.304067 -0.0011156107 0.00040129877 -0.0025791136 -0.0011690173 -19.304067 0 9500 -19.304067 -19.304067 -0.00074075751 -0.0025497409 0.00058077826 -0.00025330991 -19.304067 0 9600 -19.304067 -19.304067 -0.00014257009 0.0003059048 -0.00045996758 -0.00027364748 -19.304067 0 9700 -19.304067 -19.304067 5.56159e-05 3.1134306e-05 0.00010080312 3.4910277e-05 -19.304067 0 9723 -19.304067 -19.304067 2.6370032e-06 3.8720666e-06 6.4299601e-06 -2.391017e-06 -19.304067 0 Loop time of 5.00779 on 1 procs for 775 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3038633319 -19.3040669018 -19.3040669018 Force two-norm initial, final = 0.102597 3.62581e-08 Force max component initial, final = 0.0693196 2.69923e-08 Final line search alpha, max atom move = 1 2.69923e-08 Iterations, force evaluations = 775 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8334 | 4.8334 | 4.8334 | 0.0 | 96.52 Neigh | 0.021241 | 0.021241 | 0.021241 | 0.0 | 0.42 Comm | 0.039069 | 0.039069 | 0.039069 | 0.0 | 0.78 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.02 Other | | 0.113 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43452 ave 43452 max 43452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43452 Ave neighs/atom = 374.586 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9723 -19.297311 -19.297311 8.3946157 -9.2716009 12.957875 21.497573 -19.297311 0 9800 -19.297626 -19.297626 -0.10689927 -0.21123438 -0.029923377 -0.079540051 -19.297626 0 9900 -19.29763 -19.29763 -0.0007914904 0.023529891 0.0027947596 -0.028699122 -19.29763 0 10000 -19.297631 -19.297631 -0.020043785 -0.03338581 -0.04383058 0.017085034 -19.297631 0 10100 -19.297631 -19.297631 0.0013143298 0.00099945085 -0.001594912 0.0045384505 -19.297631 0 10199 -19.297631 -19.297631 5.5797924e-05 0.00032853901 9.6644269e-05 -0.00025778951 -19.297631 0 Loop time of 3.03768 on 1 procs for 476 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2973113012 -19.2976306452 -19.2976306452 Force two-norm initial, final = 0.113719 2.51352e-06 Force max component initial, final = 0.0902624 1.38003e-06 Final line search alpha, max atom move = 1 1.38003e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9167 | 2.9167 | 2.9167 | 0.0 | 96.02 Neigh | 0.026923 | 0.026923 | 0.026923 | 0.0 | 0.89 Comm | 0.024663 | 0.024663 | 0.024663 | 0.0 | 0.81 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.02 Other | | 0.0688 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10199 -19.290867 -19.290867 8.2652261 -7.5971822 10.941708 21.451152 -19.290867 0 10200 -19.290886 -19.290886 -5.4768331 -8.7754691 -3.4875524 -4.1674779 -19.290886 0 10300 -19.291179 -19.291179 0.072463528 0.060472653 0.0825459 0.074372031 -19.291179 0 10400 -19.291184 -19.291184 -0.1757048 -0.23415 -0.18980253 -0.10316187 -19.291184 0 10500 -19.291184 -19.291184 -0.0060770742 -0.0070111885 0.083572282 -0.094792316 -19.291184 0 10600 -19.291184 -19.291184 0.0051685907 0.0071135374 0.0063670964 0.0020251383 -19.291184 0 10700 -19.291184 -19.291184 0.0035162283 0.00038217852 0.0099097599 0.00025674634 -19.291184 0 10800 -19.291184 -19.291184 0.0017134932 0.0010942517 0.0012708377 0.0027753901 -19.291184 0 10900 -19.291184 -19.291184 0.00024182342 0.0011728809 -0.00085003612 0.00040262546 -19.291184 0 11000 -19.291184 -19.291184 0.00026663402 0.00040596193 0.00014120689 0.00025273324 -19.291184 0 11100 -19.291184 -19.291184 -9.3578684e-08 1.2120899e-06 -2.1490768e-06 6.5625083e-07 -19.291184 0 11200 -19.291184 -19.291184 -3.8006905e-07 -4.4641587e-07 -3.8926252e-07 -3.0452876e-07 -19.291184 0 11260 -19.291184 -19.291184 9.8899619e-11 5.9136807e-09 -1.4323407e-09 -4.1846412e-09 -19.291184 0 Loop time of 6.48976 on 1 procs for 1061 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2908670756 -19.2911842234 -19.2911842234 Force two-norm initial, final = 0.107507 5.80904e-11 Force max component initial, final = 0.0900882 2.48447e-11 Final line search alpha, max atom move = 0.5 1.24223e-11 Iterations, force evaluations = 1061 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2694 | 6.2694 | 6.2694 | 0.0 | 96.61 Neigh | 0.020747 | 0.020747 | 0.020747 | 0.0 | 0.32 Comm | 0.050864 | 0.050864 | 0.050864 | 0.0 | 0.78 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.00 Modify | 0.0011852 | 0.0011852 | 0.0011852 | 0.0 | 0.02 Other | | 0.1473 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43874 ave 43874 max 43874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43874 Ave neighs/atom = 378.224 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11260 -19.285301 -19.285301 7.3478195 -5.7412874 8.7066915 19.078054 -19.285301 0 11300 -19.285532 -19.285532 -1.0121359 -1.7208202 -0.83650921 -0.47907813 -19.285532 0 11400 -19.285545 -19.285545 0.22267854 0.35481104 -0.069198007 0.3824226 -19.285545 0 11500 -19.285545 -19.285545 -0.0031172825 -0.00013348515 -0.0046161709 -0.0046021913 -19.285545 0 11600 -19.285545 -19.285545 -0.00087763732 -0.0014748335 -4.1525083e-05 -0.0011165534 -19.285545 0 11700 -19.285545 -19.285545 -0.00026884723 -0.00039374279 -0.00035426866 -5.8530238e-05 -19.285545 0 11709 -19.285545 -19.285545 -0.00017300246 0.00035818748 -0.00047272209 -0.00040447277 -19.285545 0 Loop time of 2.86937 on 1 procs for 449 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2853005438 -19.2855452828 -19.2855452828 Force two-norm initial, final = 0.0926289 3.01905e-06 Force max component initial, final = 0.0801398 1.98602e-06 Final line search alpha, max atom move = 1 1.98602e-06 Iterations, force evaluations = 449 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7572 | 2.7572 | 2.7572 | 0.0 | 96.09 Neigh | 0.023867 | 0.023867 | 0.023867 | 0.0 | 0.83 Comm | 0.023276 | 0.023276 | 0.023276 | 0.0 | 0.81 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.02 Other | | 0.06435 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44090 ave 44090 max 44090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44090 Ave neighs/atom = 380.086 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11709 -19.28105 -19.28105 5.4841301 -4.0562297 6.0434006 14.465219 -19.28105 0 11800 -19.281187 -19.281187 -0.081338359 0.33571619 -0.048122588 -0.53160868 -19.281187 0 11900 -19.281191 -19.281191 0.10411977 -0.078228571 0.011168719 0.37941915 -19.281191 0 12000 -19.281193 -19.281193 -0.087771246 0.018697421 -0.12420015 -0.15781101 -19.281193 0 12100 -19.281194 -19.281194 -0.023947969 0.00033744897 -0.087583582 0.015402227 -19.281194 0 12200 -19.281194 -19.281194 -0.013566319 -8.5781321e-05 -0.0063205415 -0.034292634 -19.281194 0 12300 -19.281194 -19.281194 -0.0047272484 -0.0094904158 -0.0056706715 0.00097934216 -19.281194 0 12400 -19.281194 -19.281194 -0.0032642808 -0.009543629 -0.0066937733 0.0064445597 -19.281194 0 12500 -19.281194 -19.281194 0.00043135927 0.00016083098 0.00050123045 0.00063201637 -19.281194 0 12600 -19.281194 -19.281194 9.1994929e-05 0.00010252596 0.00026125868 -8.779986e-05 -19.281194 0 12700 -19.281194 -19.281194 5.9791579e-06 6.0827308e-05 -6.6163121e-06 -3.6273522e-05 -19.281194 0 12800 -19.281194 -19.281194 7.2042946e-06 5.0358933e-06 7.1344066e-07 1.586355e-05 -19.281194 0 12900 -19.281194 -19.281194 1.1573216e-06 -4.0144158e-06 -1.1826872e-06 8.6690677e-06 -19.281194 0 12944 -19.281194 -19.281194 -1.5507724e-06 -2.2924026e-06 -1.5810036e-06 -7.7891094e-07 -19.281194 0 Loop time of 7.90638 on 1 procs for 1235 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2810500855 -19.2811940148 -19.2811940148 Force two-norm initial, final = 0.0690535 1.21613e-08 Force max component initial, final = 0.0607753 9.63354e-09 Final line search alpha, max atom move = 1 9.63354e-09 Iterations, force evaluations = 1235 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6436 | 7.6436 | 7.6436 | 0.0 | 96.68 Neigh | 0.021294 | 0.021294 | 0.021294 | 0.0 | 0.27 Comm | 0.061181 | 0.061181 | 0.061181 | 0.0 | 0.77 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.00 Modify | 0.0013845 | 0.0013845 | 0.0013845 | 0.0 | 0.02 Other | | 0.1786 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44490 ave 44490 max 44490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44490 Ave neighs/atom = 383.534 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12944 -19.278348 -19.278348 3.5814992 -2.3470303 3.7467336 9.3447942 -19.278348 0 13000 -19.278407 -19.278407 0.079554937 0.76006631 0.76074347 -1.282145 -19.278407 0 13100 -19.278408 -19.278408 0.011079504 0.028283458 -0.010126127 0.01508118 -19.278408 0 13200 -19.278408 -19.278408 -0.0078723255 -0.02018439 -0.018669963 0.015237377 -19.278408 0 13300 -19.278408 -19.278408 4.2844902e-05 0.021050897 -0.022116356 0.0011939933 -19.278408 0 13400 -19.278408 -19.278408 0.00057691145 -0.00034392514 0.00018387761 0.0018907819 -19.278408 0 13500 -19.278408 -19.278408 0.00021130639 0.00027380748 0.00020405624 0.00015605544 -19.278408 0 13600 -19.278408 -19.278408 2.2341594e-05 4.7488284e-05 4.9450646e-05 -2.9914149e-05 -19.278408 0 13650 -19.278408 -19.278408 -1.4698022e-08 -1.918553e-07 2.6613871e-07 -1.1837747e-07 -19.278408 0 Loop time of 4.35335 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2783483756 -19.2784083862 -19.2784083862 Force two-norm initial, final = 0.0440929 4.7344e-08 Force max component initial, final = 0.039268 9.27765e-09 Final line search alpha, max atom move = 0.5 4.63882e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2145 | 4.2145 | 4.2145 | 0.0 | 96.81 Neigh | 0.0052104 | 0.0052104 | 0.0052104 | 0.0 | 0.12 Comm | 0.03361 | 0.03361 | 0.03361 | 0.0 | 0.77 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.02 Other | | 0.09909 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44522 ave 44522 max 44522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44522 Ave neighs/atom = 383.81 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13650 -19.277294 -19.277294 1.2450318 -1.2324976 1.3775483 3.5900449 -19.277294 0 13700 -19.277303 -19.277303 -0.14692227 0.065093967 -0.40826224 -0.097598537 -19.277303 0 13800 -19.277303 -19.277303 -0.059052472 -0.062848506 -0.077010588 -0.037298322 -19.277303 0 13900 -19.277304 -19.277304 -0.013550217 -0.053088873 -0.0028008427 0.015239065 -19.277304 0 14000 -19.277304 -19.277304 -0.0010873418 -0.0025764201 0.0065996813 -0.0072852866 -19.277304 0 14100 -19.277304 -19.277304 -0.0012368514 -0.0011328511 -0.00013609402 -0.0024416093 -19.277304 0 14200 -19.277304 -19.277304 0.0012297953 -0.00065905209 0.00040274837 0.0039456896 -19.277304 0 14300 -19.277304 -19.277304 -0.00028140156 -2.383756e-05 -0.00028186393 -0.0005385032 -19.277304 0 14362 -19.277304 -19.277304 4.2713789e-06 1.8988385e-05 -7.6398895e-06 1.4656407e-06 -19.277304 0 Loop time of 4.47515 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2772942104 -19.2773035747 -19.2773035747 Force two-norm initial, final = 0.0172311 8.79591e-08 Force max component initial, final = 0.0150874 7.98041e-08 Final line search alpha, max atom move = 1 7.98041e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3343 | 4.3343 | 4.3343 | 0.0 | 96.85 Neigh | 0.0039213 | 0.0039213 | 0.0039213 | 0.0 | 0.09 Comm | 0.034441 | 0.034441 | 0.034441 | 0.0 | 0.77 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.00 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.02 Other | | 0.1015 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14362 -19.277925 -19.277925 -0.73312242 0.49405546 -0.74763474 -1.945788 -19.277925 0 14400 -19.277928 -19.277928 0.078877212 0.16038202 -0.068638754 0.14488837 -19.277928 0 14500 -19.277928 -19.277928 0.0014426952 0.00186097 0.0019117029 0.00055541274 -19.277928 0 14600 -19.277928 -19.277928 0.0001307976 0.00017546241 4.177498e-05 0.00017515541 -19.277928 0 14682 -19.277928 -19.277928 1.859175e-05 -4.5808855e-05 0.00011001709 -8.4329794e-06 -19.277928 0 Loop time of 1.96828 on 1 procs for 320 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2779254537 -19.2779280643 -19.2779280643 Force two-norm initial, final = 0.009134 5.03087e-07 Force max component initial, final = 0.0081776 4.62362e-07 Final line search alpha, max atom move = 1 4.62362e-07 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.905 | 1.905 | 1.905 | 0.0 | 96.78 Neigh | 0.0019269 | 0.0019269 | 0.0019269 | 0.0 | 0.10 Comm | 0.015126 | 0.015126 | 0.015126 | 0.0 | 0.77 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.02 Other | | 0.04582 | | | 2.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44506 ave 44506 max 44506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44506 Ave neighs/atom = 383.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14682 -19.28021 -19.28021 -2.7014047 2.1307528 -2.8870141 -7.3479528 -19.28021 0 14700 -19.280242 -19.280242 0.33789485 0.31778862 0.84621258 -0.15031666 -19.280242 0 14800 -19.280245 -19.280245 0.16222772 0.13041525 0.061724427 0.29454348 -19.280245 0 14900 -19.280248 -19.280248 -0.16311603 0.074532775 -0.13369582 -0.43018505 -19.280248 0 15000 -19.280248 -19.280248 0.038927569 0.021545038 -0.083961933 0.1791996 -19.280248 0 15100 -19.280248 -19.280248 -0.027147192 -0.021582015 -0.038519083 -0.02134048 -19.280248 0 15200 -19.280248 -19.280248 -0.0014107476 -0.0031547267 -0.034102473 0.033024956 -19.280248 0 15300 -19.280248 -19.280248 -0.013058928 -0.022581081 -0.01343268 -0.0031630247 -19.280248 0 15400 -19.280248 -19.280248 0.002133334 0.023955695 -0.011702529 -0.0058531634 -19.280248 0 15500 -19.280248 -19.280248 -0.00069364854 0.0015710402 -0.0014292629 -0.0022227229 -19.280248 0 15526 -19.280248 -19.280248 -0.00064626126 -0.00012392807 -0.0018280804 1.3224732e-05 -19.280248 0 Loop time of 5.25554 on 1 procs for 844 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2802096459 -19.280248346 -19.280248346 Force two-norm initial, final = 0.0348704 8.35864e-06 Force max component initial, final = 0.0308807 7.6822e-06 Final line search alpha, max atom move = 1 7.6822e-06 Iterations, force evaluations = 844 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0848 | 5.0848 | 5.0848 | 0.0 | 96.75 Neigh | 0.0098689 | 0.0098689 | 0.0098689 | 0.0 | 0.19 Comm | 0.040851 | 0.040851 | 0.040851 | 0.0 | 0.78 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.02 Other | | 0.1188 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44492 ave 44492 max 44492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44492 Ave neighs/atom = 383.552 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15526 -19.284083 -19.284083 -4.732063 3.4820637 -5.1101623 -12.56809 -19.284083 0 15600 -19.284191 -19.284191 0.039486944 0.26415837 0.11765575 -0.26335328 -19.284191 0 15700 -19.284193 -19.284193 0.16190631 0.27161054 -0.04531506 0.25942345 -19.284193 0 15800 -19.284194 -19.284194 -0.12786444 -0.16681938 -0.20657975 -0.010194199 -19.284194 0 15900 -19.284195 -19.284195 0.12168256 0.098252784 0.14355552 0.12323937 -19.284195 0 16000 -19.284196 -19.284196 0.00070739171 0.0026933409 -0.00061531605 4.4150281e-05 -19.284196 0 16100 -19.284196 -19.284196 0.00028413037 -0.00048440484 0.00076314982 0.00057364613 -19.284196 0 16200 -19.284196 -19.284196 -0.00027106442 -0.00022076389 -0.00028353488 -0.00030889449 -19.284196 0 16238 -19.284196 -19.284196 2.8553325e-07 4.5616371e-07 2.4753761e-07 1.5289844e-07 -19.284196 0 Loop time of 4.60741 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2840834867 -19.2841955829 -19.2841955829 Force two-norm initial, final = 0.0596968 2.71608e-08 Force max component initial, final = 0.0528146 8.15712e-09 Final line search alpha, max atom move = 0.5 4.07856e-09 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4415 | 4.4415 | 4.4415 | 0.0 | 96.40 Neigh | 0.025825 | 0.025825 | 0.025825 | 0.0 | 0.56 Comm | 0.036188 | 0.036188 | 0.036188 | 0.0 | 0.79 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.00 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.02 Other | | 0.103 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44561 ave 44561 max 44561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44561 Ave neighs/atom = 384.147 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16238 -19.28934 -19.28934 -6.2255579 4.8387376 -7.0637447 -16.451667 -19.28934 0 16300 -19.289535 -19.289535 -1.716586 -3.8825642 -2.3733677 1.1061738 -19.289535 0 16400 -19.289542 -19.289542 -0.0029492328 -0.017933413 -0.030188177 0.039273891 -19.289542 0 16500 -19.289542 -19.289542 -0.00059938345 0.0018678447 0.0010761684 -0.0047421634 -19.289542 0 16600 -19.289542 -19.289542 -0.00044644799 -0.0021277611 -0.0018233996 0.0026118167 -19.289542 0 16700 -19.289542 -19.289542 -4.3744479e-06 5.0536211e-05 3.9371967e-05 -0.00010303152 -19.289542 0 16721 -19.289542 -19.289542 0.00051122818 0.00079557687 0.00073966042 -1.5527313e-06 -19.289542 0 Loop time of 3.08 on 1 procs for 483 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2893399584 -19.2895418478 -19.2895418478 Force two-norm initial, final = 0.079061 4.57712e-06 Force max component initial, final = 0.0691247 3.34187e-06 Final line search alpha, max atom move = 1 3.34187e-06 Iterations, force evaluations = 483 963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9611 | 2.9611 | 2.9611 | 0.0 | 96.14 Neigh | 0.025063 | 0.025063 | 0.025063 | 0.0 | 0.81 Comm | 0.024652 | 0.024652 | 0.024652 | 0.0 | 0.80 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.02 Other | | 0.06856 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44177 ave 44177 max 44177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44177 Ave neighs/atom = 380.836 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16721 -19.295591 -19.295591 -7.2810137 6.4336865 -9.0478557 -19.228872 -19.295591 0 16800 -19.295865 -19.295865 -0.22513673 0.1066506 -0.10102461 -0.68103617 -19.295865 0 16900 -19.295873 -19.295873 -0.11035396 -0.093183459 -0.41173797 0.17385954 -19.295873 0 17000 -19.295873 -19.295873 -0.036188417 0.053659193 -0.09231251 -0.069911934 -19.295873 0 17100 -19.295873 -19.295873 0.0065235629 0.017775401 0.0017162541 7.9033955e-05 -19.295873 0 17200 -19.295873 -19.295873 0.00047265282 -0.00017209598 0.00076633618 0.00082371826 -19.295873 0 17300 -19.295873 -19.295873 2.3304858e-05 5.0193132e-05 2.3090674e-05 -3.3692328e-06 -19.295873 0 17400 -19.295873 -19.295873 4.7029221e-06 4.9361893e-06 -2.7511051e-07 9.4476874e-06 -19.295873 0 17500 -19.295873 -19.295873 -6.7811098e-07 -4.640321e-07 -2.0987848e-06 5.284839e-07 -19.295873 0 17537 -19.295873 -19.295873 1.7406695e-07 -5.2854878e-07 1.0299713e-06 2.0778299e-08 -19.295873 0 Loop time of 5.21363 on 1 procs for 816 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2955909204 -19.2958728174 -19.2958728174 Force two-norm initial, final = 0.094588 5.21796e-09 Force max component initial, final = 0.0807786 4.32621e-09 Final line search alpha, max atom move = 1 4.32621e-09 Iterations, force evaluations = 816 1629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0182 | 5.0182 | 5.0182 | 0.0 | 96.25 Neigh | 0.035644 | 0.035644 | 0.035644 | 0.0 | 0.68 Comm | 0.041614 | 0.041614 | 0.041614 | 0.0 | 0.80 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.02 Other | | 0.117 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43841 ave 43841 max 43841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43841 Ave neighs/atom = 377.94 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17537 -19.302172 -19.302172 -7.8215911 7.9952449 -10.877969 -20.582049 -19.302172 0 17600 -19.302472 -19.302472 -0.18883541 -0.19890163 0.33010107 -0.69770566 -19.302472 0 17700 -19.302485 -19.302485 0.0032258772 0.0020281367 0.0082556398 -0.00060614488 -19.302485 0 17800 -19.302485 -19.302485 -0.0074915289 0.0055651765 -0.020319028 -0.0077207351 -19.302485 0 17900 -19.302485 -19.302485 0.0003079946 0.0043610894 -0.0012719233 -0.0021651823 -19.302485 0 18000 -19.302485 -19.302485 0.00015879912 0.0013049514 -0.00037762706 -0.00045092697 -19.302485 0 18100 -19.302485 -19.302485 -0.001183706 0.0019516666 -0.003058571 -0.0024442137 -19.302485 0 18200 -19.302485 -19.302485 0.00045783666 0.0017367886 -0.00081966817 0.00045638954 -19.302485 0 18273 -19.302485 -19.302485 8.0955151e-05 0.0003955373 -0.00014654541 -6.1264444e-06 -19.302485 0 Loop time of 4.62247 on 1 procs for 736 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3021720429 -19.3024848852 -19.3024848852 Force two-norm initial, final = 0.104668 2.69588e-06 Force max component initial, final = 0.0864446 1.66059e-06 Final line search alpha, max atom move = 1 1.66059e-06 Iterations, force evaluations = 736 1469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4572 | 4.4572 | 4.4572 | 0.0 | 96.42 Neigh | 0.020874 | 0.020874 | 0.020874 | 0.0 | 0.45 Comm | 0.037091 | 0.037091 | 0.037091 | 0.0 | 0.80 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.02 Other | | 0.1063 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43617 ave 43617 max 43617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43617 Ave neighs/atom = 376.009 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18273 -19.307987 -19.307987 -6.5842528 9.8192399 -12.361938 -17.21006 -19.307987 0 18300 -19.3082 -19.3082 1.5919758 2.4265199 1.1302746 1.219133 -19.3082 0 18400 -19.308223 -19.308223 -0.035182824 -0.0006792384 -0.1361524 0.031283163 -19.308223 0 18500 -19.308224 -19.308224 -0.043700512 -0.065774166 0.013723165 -0.079050534 -19.308224 0 18600 -19.308224 -19.308224 0.036394435 0.058513721 0.056431583 -0.0057619975 -19.308224 0 18700 -19.308224 -19.308224 -0.002512607 -0.0019207379 -0.00048645418 -0.005130629 -19.308224 0 18800 -19.308224 -19.308224 -0.00020858487 -0.00050003992 -0.00077537611 0.00064966141 -19.308224 0 18900 -19.308224 -19.308224 5.3479687e-05 5.4953148e-05 5.6141782e-05 4.934413e-05 -19.308224 0 18977 -19.308224 -19.308224 -4.1955053e-05 -3.7173817e-05 -4.5774903e-05 -4.2916439e-05 -19.308224 0 Loop time of 4.5274 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3079871458 -19.3082239499 -19.3082239499 Force two-norm initial, final = 0.0990945 3.07726e-07 Force max component initial, final = 0.0722658 1.9221e-07 Final line search alpha, max atom move = 1 1.9221e-07 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3706 | 4.3706 | 4.3706 | 0.0 | 96.54 Neigh | 0.016443 | 0.016443 | 0.016443 | 0.0 | 0.36 Comm | 0.035605 | 0.035605 | 0.035605 | 0.0 | 0.79 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.02 Other | | 0.1038 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43617 ave 43617 max 43617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43617 Ave neighs/atom = 376.009 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18977 -19.311404 -19.311404 -3.7301285 11.803342 -13.114374 -9.8793533 -19.311404 0 19000 -19.311482 -19.311482 0.28345918 0.041264915 0.36740957 0.44170306 -19.311482 0 19100 -19.311491 -19.311491 -0.16316515 -0.20183818 0.0047844967 -0.29244177 -19.311491 0 19200 -19.311491 -19.311491 -0.09891361 -0.11853166 -0.12002774 -0.058181433 -19.311491 0 19300 -19.311492 -19.311492 -0.015536129 0.002490153 -0.05350905 0.0044105116 -19.311492 0 19400 -19.311492 -19.311492 0.053753683 0.073670241 0.048352375 0.039238432 -19.311492 0 19500 -19.311492 -19.311492 0.026466919 0.048599658 0.026925215 0.003875884 -19.311492 0 19600 -19.311492 -19.311492 0.0035601758 -0.0021913799 0.0042131665 0.0086587408 -19.311492 0 19700 -19.311492 -19.311492 0.00035600018 0.0019398529 -0.0019117407 0.0010398883 -19.311492 0 19800 -19.311492 -19.311492 -0.00032569059 -0.00058767649 -0.00075508802 0.00036569273 -19.311492 0 19830 -19.311492 -19.311492 0.00040442559 0.00032694242 0.00048208695 0.00040424739 -19.311492 0 Loop time of 5.44647 on 1 procs for 853 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3114044911 -19.3114923559 -19.3114923559 Force two-norm initial, final = 0.0852928 2.98194e-06 Force max component initial, final = 0.0550576 2.02421e-06 Final line search alpha, max atom move = 1 2.02421e-06 Iterations, force evaluations = 853 1705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2715 | 5.2715 | 5.2715 | 0.0 | 96.79 Neigh | 0.0091536 | 0.0091536 | 0.0091536 | 0.0 | 0.17 Comm | 0.042001 | 0.042001 | 0.042001 | 0.0 | 0.77 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.00 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.02 Other | | 0.1227 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43617 ave 43617 max 43617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43617 Ave neighs/atom = 376.009 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19830 -19.310559 -19.310559 1.0879102 13.244432 -12.889496 2.9087946 -19.310559 0 19900 -19.31058 -19.31058 -0.014673138 -0.076511601 0.0054136175 0.027078569 -19.31058 0 20000 -19.31058 -19.31058 0.036854402 0.069185877 0.029995572 0.011381757 -19.31058 0 20100 -19.31058 -19.31058 0.0087203776 0.056545481 -0.011134554 -0.019249794 -19.31058 0 20200 -19.31058 -19.31058 0.0071126409 0.014471753 -0.001663455 0.0085296249 -19.31058 0 20300 -19.31058 -19.31058 -0.0053563193 -0.0069665831 -0.004055176 -0.0050471988 -19.31058 0 20331 -19.31058 -19.31058 0.00083299178 0.0020683088 -9.4290208e-05 0.0005249567 -19.31058 0 Loop time of 3.07472 on 1 procs for 501 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3105588321 -19.3105799172 -19.3105799172 Force two-norm initial, final = 0.0785736 1.11346e-05 Force max component initial, final = 0.0555979 8.68034e-06 Final line search alpha, max atom move = 1 8.68034e-06 Iterations, force evaluations = 501 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9759 | 2.9759 | 2.9759 | 0.0 | 96.79 Neigh | 0.0037699 | 0.0037699 | 0.0037699 | 0.0 | 0.12 Comm | 0.024 | 0.024 | 0.024 | 0.0 | 0.78 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.02 Other | | 0.07035 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43622 ave 43622 max 43622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43622 Ave neighs/atom = 376.052 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20331 -19.304115 -19.304115 7.5042553 13.735313 -11.476362 20.253815 -19.304115 0 20400 -19.304408 -19.304408 1.216068 0.85465554 2.1554841 0.63806441 -19.304408 0 20500 -19.304413 -19.304413 0.017434292 0.046138711 0.022639544 -0.016475379 -19.304413 0 20600 -19.304413 -19.304413 0.0051309682 0.010539846 0.024353355 -0.019500296 -19.304413 0 20700 -19.304413 -19.304413 0.0052108148 -0.006020015 0.019135065 0.0025173944 -19.304413 0 20800 -19.304413 -19.304413 0.00059573105 0.00018801163 0.0010591252 0.00054005627 -19.304413 0 20828 -19.304413 -19.304413 0.001224463 0.00085875224 0.00035654058 0.0024580961 -19.304413 0 Loop time of 3.09629 on 1 procs for 497 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3041152696 -19.3044131162 -19.3044131162 Force two-norm initial, final = 0.114721 1.12224e-05 Force max component initial, final = 0.0850245 1.03183e-05 Final line search alpha, max atom move = 1 1.03183e-05 Iterations, force evaluations = 497 993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9765 | 2.9765 | 2.9765 | 0.0 | 96.13 Neigh | 0.022997 | 0.022997 | 0.022997 | 0.0 | 0.74 Comm | 0.025226 | 0.025226 | 0.025226 | 0.0 | 0.81 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.00 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.02 Other | | 0.07089 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43622 ave 43622 max 43622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43622 Ave neighs/atom = 376.052 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20828 -19.292257 -19.292257 14.19399 12.904205 -9.0709596 38.748726 -19.292257 0 20900 -19.293221 -19.293221 -0.17141655 -0.2319545 -0.41681129 0.13451614 -19.293221 0 21000 -19.293242 -19.293242 -0.24725881 -0.52808933 0.67233209 -0.88601918 -19.293242 0 21100 -19.293246 -19.293246 0.0040992293 0.028678698 0.027298473 -0.043679483 -19.293246 0 21200 -19.293246 -19.293246 0.0016012457 0.0017202867 0.0029018292 0.00018162105 -19.293246 0 21300 -19.293246 -19.293246 0.00087589888 0.00018794251 0.011650605 -0.009210851 -19.293246 0 21400 -19.293246 -19.293246 -0.00034111478 0.00035210374 -0.00038208673 -0.00099336135 -19.293246 0 21500 -19.293246 -19.293246 -7.1223881e-05 -4.8875461e-05 -9.884476e-05 -6.5951422e-05 -19.293246 0 21534 -19.293246 -19.293246 -1.0201907e-09 3.2317084e-08 -4.9273936e-08 1.389628e-08 -19.293246 0 Loop time of 4.47255 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2922568696 -19.2932456603 -19.2932456603 Force two-norm initial, final = 0.178578 1.7179e-08 Force max component initial, final = 0.162697 3.92197e-09 Final line search alpha, max atom move = 0.5 1.96099e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2902 | 4.2902 | 4.2902 | 0.0 | 95.92 Neigh | 0.045347 | 0.045347 | 0.045347 | 0.0 | 1.01 Comm | 0.036571 | 0.036571 | 0.036571 | 0.0 | 0.82 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.02 Other | | 0.09944 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43574 ave 43574 max 43574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43574 Ave neighs/atom = 375.638 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21534 -19.276757 -19.276757 19.53839 10.482133 -6.4504741 54.583511 -19.276757 0 21600 -19.278518 -19.278518 -0.17064148 0.55707235 -0.022083678 -1.0469131 -19.278518 0 21700 -19.278554 -19.278554 4.9402599e-05 -0.0093598656 -0.011187217 0.02069529 -19.278554 0 21800 -19.278555 -19.278555 0.018831143 0.048052063 0.033151683 -0.024710316 -19.278555 0 21900 -19.278555 -19.278555 0.23644041 0.37436118 0.26154517 0.073414862 -19.278555 0 22000 -19.278555 -19.278555 0.0079136899 0.0012082056 0.0091762169 0.013356647 -19.278555 0 22100 -19.278555 -19.278555 -0.015987902 -0.05250835 -0.023715283 0.028259927 -19.278555 0 22200 -19.278555 -19.278555 0.00034883535 -0.00088813483 0.0033744402 -0.0014397993 -19.278555 0 22300 -19.278555 -19.278555 -0.0049339878 0.00078989592 -0.011054506 -0.0045373528 -19.278555 0 22400 -19.278555 -19.278555 -5.3023249e-05 -0.0004385873 -0.00065450949 0.00093402704 -19.278555 0 22500 -19.278555 -19.278555 -0.0004518715 -0.00045299513 -0.0015336116 0.00063099229 -19.278555 0 22591 -19.278555 -19.278555 -1.4529076e-07 1.2915911e-07 -1.878152e-07 -3.7721618e-07 -19.278555 0 Loop time of 6.75265 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2767571959 -19.2785549099 -19.2785549099 Force two-norm initial, final = 0.239144 1.46309e-07 Force max component initial, final = 0.229267 2.72712e-08 Final line search alpha, max atom move = 0.5 1.36356e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4924 | 6.4924 | 6.4924 | 0.0 | 96.15 Neigh | 0.053826 | 0.053826 | 0.053826 | 0.0 | 0.80 Comm | 0.054157 | 0.054157 | 0.054157 | 0.0 | 0.80 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.0012348 | 0.0012348 | 0.0012348 | 0.0 | 0.02 Other | | 0.1508 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43606 ave 43606 max 43606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43606 Ave neighs/atom = 375.914 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22591 -19.259899 -19.259899 21.950931 7.2460143 -4.2211686 62.827947 -19.259899 0 22600 -19.261515 -19.261515 0.90014156 3.267027 5.5116068 -6.0782091 -19.261515 0 22700 -19.262207 -19.262207 0.13689069 0.008813871 -0.066604797 0.468463 -19.262207 0 22800 -19.262211 -19.262211 -0.036280438 -0.11604752 -0.049479008 0.056685209 -19.262211 0 22900 -19.262212 -19.262212 0.025818348 -0.027705222 0.076574872 0.028585395 -19.262212 0 23000 -19.262212 -19.262212 -0.0050949359 0.0024055456 0.0018438922 -0.019534245 -19.262212 0 23100 -19.262212 -19.262212 0.0060104159 -0.0029124041 0.050255739 -0.029312087 -19.262212 0 23200 -19.262212 -19.262212 0.0002477508 -0.0022615176 -0.0016918699 0.0046966399 -19.262212 0 23300 -19.262212 -19.262212 -0.00095636045 -0.0024411657 0.0066937477 -0.0071216633 -19.262212 0 23400 -19.262212 -19.262212 0.0023601755 0.0026190436 0.00062336035 0.0038381226 -19.262212 0 23500 -19.262212 -19.262212 0.00065253275 0.00072602128 0.00034626188 0.00088531509 -19.262212 0 23600 -19.262212 -19.262212 0.0019897957 0.0020411834 0.0021003607 0.0018278428 -19.262212 0 23651 -19.262212 -19.262212 2.3932877e-06 -1.960119e-05 -3.7909636e-05 6.469069e-05 -19.262212 0 Loop time of 6.71482 on 1 procs for 1060 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.259899323 -19.2622122881 -19.2622122881 Force two-norm initial, final = 0.271158 1.18388e-06 Force max component initial, final = 0.264032 2.71829e-07 Final line search alpha, max atom move = 0.5 1.35914e-07 Iterations, force evaluations = 1060 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4516 | 6.4516 | 6.4516 | 0.0 | 96.08 Neigh | 0.055972 | 0.055972 | 0.055972 | 0.0 | 0.83 Comm | 0.054464 | 0.054464 | 0.054464 | 0.0 | 0.81 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.001173 | 0.001173 | 0.001173 | 0.0 | 0.02 Other | | 0.1514 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43538 ave 43538 max 43538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43538 Ave neighs/atom = 375.328 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23651 -19.243371 -19.243371 22.650574 4.4811728 -2.4727862 65.943336 -19.243371 0 23700 -19.245693 -19.245693 -1.9983819 -2.0314825 -6.0826187 2.1189556 -19.245693 0 23800 -19.245811 -19.245811 -0.014509164 -0.25664266 0.054621834 0.15849333 -19.245811 0 23900 -19.245812 -19.245812 0.048907652 0.12964277 0.025697401 -0.0086172146 -19.245812 0 24000 -19.245812 -19.245812 0.025338269 0.055293877 0.06767857 -0.04695764 -19.245812 0 24100 -19.245812 -19.245812 0.000171067 0.00071459025 7.5796083e-05 -0.00027718534 -19.245812 0 24200 -19.245812 -19.245812 -2.7648326e-05 4.1874012e-05 -1.5932775e-05 -0.00010888621 -19.245812 0 24241 -19.245812 -19.245812 0.00013379818 0.0002171243 0.00016927113 1.4999106e-05 -19.245812 0 Loop time of 3.76081 on 1 procs for 590 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2433710225 -19.2458122513 -19.2458122513 Force two-norm initial, final = 0.282961 1.33065e-06 Force max component initial, final = 0.277291 9.13697e-07 Final line search alpha, max atom move = 1 9.13697e-07 Iterations, force evaluations = 590 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5671 | 3.5671 | 3.5671 | 0.0 | 94.85 Neigh | 0.07549 | 0.07549 | 0.07549 | 0.0 | 2.01 Comm | 0.033388 | 0.033388 | 0.033388 | 0.0 | 0.89 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.02 Other | | 0.08396 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43538 ave 43538 max 43538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43538 Ave neighs/atom = 375.328 Neighbor list builds = 80 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24241 -19.22809 -19.22809 21.180316 1.2942346 -1.3912633 63.637977 -19.22809 0 24300 -19.230224 -19.230224 0.54042812 0.67339011 -1.3268167 2.274711 -19.230224 0 24400 -19.230341 -19.230341 -0.018384212 0.12889363 -0.1898759 0.0058296263 -19.230341 0 24500 -19.230342 -19.230342 0.0042376666 0.0047528636 0.029771395 -0.021811258 -19.230342 0 24600 -19.230342 -19.230342 -0.0047882597 -0.0017145332 -0.0052231524 -0.0074270935 -19.230342 0 24700 -19.230342 -19.230342 0.051661443 0.068986123 0.034868438 0.051129766 -19.230342 0 24800 -19.230342 -19.230342 -0.011264696 0.0037610922 -0.0059160931 -0.031639087 -19.230342 0 24900 -19.230342 -19.230342 -0.00028438127 -0.0013967933 -0.00010284418 0.00064649368 -19.230342 0 24955 -19.230342 -19.230342 -1.9622533e-06 -4.8267263e-06 2.5702088e-06 -3.6302425e-06 -19.230342 0 Loop time of 4.54727 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2280899953 -19.2303421347 -19.2303421347 Force two-norm initial, final = 0.272466 3.40654e-07 Force max component initial, final = 0.267769 6.9783e-08 Final line search alpha, max atom move = 0.5 3.48915e-08 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3344 | 4.3344 | 4.3344 | 0.0 | 95.32 Neigh | 0.069488 | 0.069488 | 0.069488 | 0.0 | 1.53 Comm | 0.039097 | 0.039097 | 0.039097 | 0.0 | 0.86 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.02 Other | | 0.1033 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 72 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24955 -19.214434 -19.214434 19.483993 -0.077514084 -0.61494595 59.144439 -19.214434 0 25000 -19.216246 -19.216246 0.65319494 1.5450881 1.5859021 -1.1714054 -19.216246 0 25100 -19.216352 -19.216352 0.070547585 0.0045485268 0.14581858 0.061275648 -19.216352 0 25200 -19.216356 -19.216356 0.020253836 0.078759873 -0.013982673 -0.0040156926 -19.216356 0 25300 -19.216356 -19.216356 0.024359609 0.015374265 -0.010673854 0.068378416 -19.216356 0 25400 -19.216356 -19.216356 0.016627246 0.0084145065 0.02007703 0.021390202 -19.216356 0 25500 -19.216356 -19.216356 0.0037869023 0.0045141327 -0.0017198747 0.0085664489 -19.216356 0 25600 -19.216356 -19.216356 0.00099850206 -0.005017147 0.0015498728 0.0064627803 -19.216356 0 25700 -19.216356 -19.216356 -4.6664337e-05 -7.0724564e-05 -7.4107533e-05 4.8390868e-06 -19.216356 0 25800 -19.216356 -19.216356 -3.4957761e-06 -3.8440936e-06 -3.3680641e-06 -3.2751706e-06 -19.216356 0 25900 -19.216356 -19.216356 -5.8007509e-08 -1.6415756e-08 -4.3503121e-08 -1.1410365e-07 -19.216356 0 26000 -19.216356 -19.216356 -4.9051376e-10 -7.6508587e-10 1.7529612e-10 -8.8175153e-10 -19.216356 0 26035 -19.216356 -19.216356 3.409716e-10 4.7953835e-10 3.7453087e-10 1.6884559e-10 -19.216356 0 Loop time of 6.88201 on 1 procs for 1080 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2144341503 -19.2163562964 -19.2163562964 Force two-norm initial, final = 0.253133 3.68031e-12 Force max component initial, final = 0.249019 2.02044e-12 Final line search alpha, max atom move = 1 2.02044e-12 Iterations, force evaluations = 1080 2157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5807 | 6.5807 | 6.5807 | 0.0 | 95.62 Neigh | 0.084675 | 0.084675 | 0.084675 | 0.0 | 1.23 Comm | 0.0583 | 0.0583 | 0.0583 | 0.0 | 0.85 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.00 Modify | 0.0011644 | 0.0011644 | 0.0011644 | 0.0 | 0.02 Other | | 0.1569 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26035 -19.202546 -19.202546 17.349826 -1.2738712 -0.077765368 53.401114 -19.202546 0 26100 -19.20405 -19.20405 -4.3453862 0.090031127 -8.9249417 -4.2012479 -19.20405 0 26200 -19.204092 -19.204092 0.016252442 0.022135203 0.035396138 -0.0087740142 -19.204092 0 26300 -19.204093 -19.204093 0.075689568 0.12255807 0.045329899 0.059180741 -19.204093 0 26400 -19.204093 -19.204093 0.0257959 0.022940011 0.015745789 0.038701902 -19.204093 0 26500 -19.204093 -19.204093 -0.00015961883 -0.00043928321 -0.00037764488 0.00033807159 -19.204093 0 26600 -19.204093 -19.204093 -0.00032541954 -0.00030839019 -0.00093776776 0.00026989931 -19.204093 0 26700 -19.204093 -19.204093 -1.5443021e-05 -4.3154438e-05 -6.18742e-06 3.0127965e-06 -19.204093 0 26741 -19.204093 -19.204093 -1.7607467e-07 4.3143839e-07 -5.8223058e-07 -3.7743184e-07 -19.204093 0 Loop time of 4.41662 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2025460009 -19.2040930067 -19.2040930067 Force two-norm initial, final = 0.228572 1.07669e-07 Force max component initial, final = 0.224974 2.34099e-08 Final line search alpha, max atom move = 0.5 1.17049e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2206 | 4.2206 | 4.2206 | 0.0 | 95.56 Neigh | 0.056535 | 0.056535 | 0.056535 | 0.0 | 1.28 Comm | 0.037661 | 0.037661 | 0.037661 | 0.0 | 0.85 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.02 Other | | 0.1009 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 61 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26741 -19.192414 -19.192414 14.798646 -1.8138106 -0.053536691 46.263284 -19.192414 0 26800 -19.193521 -19.193521 -0.69298193 -1.3033523 -0.23105478 -0.54453875 -19.193521 0 26900 -19.193587 -19.193587 -0.0099224657 -0.36102779 0.34689722 -0.01563682 -19.193587 0 27000 -19.193588 -19.193588 -0.0050338681 -0.0095486301 0.00076836752 -0.0063213418 -19.193588 0 27100 -19.193588 -19.193588 -0.00076687722 -0.0037646207 -0.0093173665 0.010781355 -19.193588 0 27200 -19.193588 -19.193588 -0.0062615168 -0.0042721314 -0.0036084102 -0.010904009 -19.193588 0 27300 -19.193588 -19.193588 -4.565351e-05 -0.0001177626 -5.919904e-05 4.0001112e-05 -19.193588 0 27358 -19.193588 -19.193588 -3.8285609e-05 2.5966411e-06 4.3121436e-05 -0.00016057491 -19.193588 0 Loop time of 3.99435 on 1 procs for 617 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1924136839 -19.1935878865 -19.1935878865 Force two-norm initial, final = 0.19816 7.89212e-07 Force max component initial, final = 0.195012 6.76864e-07 Final line search alpha, max atom move = 1 6.76864e-07 Iterations, force evaluations = 617 1231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8203 | 3.8203 | 3.8203 | 0.0 | 95.64 Neigh | 0.048994 | 0.048994 | 0.048994 | 0.0 | 1.23 Comm | 0.033412 | 0.033412 | 0.033412 | 0.0 | 0.84 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.00 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.02 Other | | 0.0908 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27358 -19.183929 -19.183929 12.296813 -2.2192775 0.064553694 39.045162 -19.183929 0 27400 -19.184712 -19.184712 1.0687188 -0.30211243 3.5444768 -0.036208061 -19.184712 0 27500 -19.184776 -19.184776 0.19892129 -0.36584443 0.12055697 0.84205132 -19.184776 0 27600 -19.184777 -19.184777 -0.20713535 -0.15493416 -0.32427758 -0.14219431 -19.184777 0 27700 -19.184777 -19.184777 0.0027704394 0.016365054 0.05227019 -0.060323927 -19.184777 0 27800 -19.184777 -19.184777 -0.0064100946 0.014495579 -0.0069697637 -0.026756099 -19.184777 0 27900 -19.184777 -19.184777 -0.0011083525 -0.0031692521 0.0023729057 -0.0025287112 -19.184777 0 28000 -19.184777 -19.184777 -0.0014186968 -0.0015735468 -0.0019286582 -0.00075388545 -19.184777 0 28100 -19.184777 -19.184777 -0.0003897795 -0.0009080765 -0.00088947678 0.00062821478 -19.184777 0 28200 -19.184777 -19.184777 0.00043443145 0.00063725348 0.00076223886 -9.6197981e-05 -19.184777 0 28300 -19.184777 -19.184777 -7.1196103e-05 -0.00010212709 -0.00011392066 2.4594405e-06 -19.184777 0 28400 -19.184777 -19.184777 1.3432706e-07 1.9123321e-07 1.7339748e-07 3.835051e-08 -19.184777 0 28418 -19.184777 -19.184777 -9.4909094e-10 -6.5876514e-09 -5.2467045e-09 8.9870831e-09 -19.184777 0 Loop time of 6.62578 on 1 procs for 1060 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1839291884 -19.1847768155 -19.1847768155 Force two-norm initial, final = 0.167417 3.03011e-10 Force max component initial, final = 0.164668 8.29026e-11 Final line search alpha, max atom move = 0.5 4.14513e-11 Iterations, force evaluations = 1060 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3821 | 6.3821 | 6.3821 | 0.0 | 96.32 Neigh | 0.040553 | 0.040553 | 0.040553 | 0.0 | 0.61 Comm | 0.052606 | 0.052606 | 0.052606 | 0.0 | 0.79 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.00 Modify | 0.0011833 | 0.0011833 | 0.0011833 | 0.0 | 0.02 Other | | 0.1491 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28418 -19.176996 -19.176996 10.014789 -2.166202 0.11576706 32.094801 -19.176996 0 28500 -19.177566 -19.177566 0.67624702 0.10840367 0.98828854 0.93204885 -19.177566 0 28600 -19.177574 -19.177574 0.017858829 0.092976486 -0.086190853 0.046790853 -19.177574 0 28700 -19.177574 -19.177574 0.047873702 0.083195475 0.045997879 0.014427751 -19.177574 0 28800 -19.177575 -19.177575 0.0023043854 -0.012662171 0.012525214 0.0070501136 -19.177575 0 28900 -19.177575 -19.177575 0.00052421529 0.012013191 -0.012581211 0.0021406657 -19.177575 0 29000 -19.177575 -19.177575 0.00060089844 0.00509854 -0.0039059918 0.00061014719 -19.177575 0 29100 -19.177575 -19.177575 0.0010413885 0.00045611206 0.0018036866 0.00086436699 -19.177575 0 Loop time of 4.33489 on 1 procs for 682 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1769959301 -19.1775751744 -19.1775751744 Force two-norm initial, final = 0.137721 1.13658e-05 Force max component initial, final = 0.135415 7.6126e-06 Final line search alpha, max atom move = 1 7.6126e-06 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1679 | 4.1679 | 4.1679 | 0.0 | 96.15 Neigh | 0.032876 | 0.032876 | 0.032876 | 0.0 | 0.76 Comm | 0.035041 | 0.035041 | 0.035041 | 0.0 | 0.81 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.02 Other | | 0.09816 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29100 -19.171538 -19.171538 7.6288675 -2.2915763 -0.056953317 25.235132 -19.171538 0 29200 -19.1719 -19.1719 0.073470812 -0.083808496 0.17787684 0.1263441 -19.1719 0 29300 -19.171902 -19.171902 0.038234335 -0.044928323 0.14063448 0.018996851 -19.171902 0 29400 -19.171902 -19.171902 0.0020820644 0.015902395 -0.00999339 0.00033718845 -19.171902 0 29500 -19.171902 -19.171902 -0.00057146321 -0.00092758147 0.0011255542 -0.0019123623 -19.171902 0 29600 -19.171902 -19.171902 -3.5075056e-05 8.8057436e-05 0.00033017426 -0.00052345687 -19.171902 0 29700 -19.171902 -19.171902 -0.00046298471 -0.00048733391 -0.00069486086 -0.00020675935 -19.171902 0 29800 -19.171902 -19.171902 1.5457172e-06 -1.4545e-06 4.2581795e-07 5.6658338e-06 -19.171902 0 29804 -19.171902 -19.171902 6.9481194e-07 -4.4299179e-07 -5.8398066e-07 3.1114083e-06 -19.171902 0 Loop time of 4.45924 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1715381463 -19.1719022399 -19.1719022399 Force two-norm initial, final = 0.1085 1.88605e-08 Force max component initial, final = 0.106511 1.31325e-08 Final line search alpha, max atom move = 0.5 6.56623e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2906 | 4.2906 | 4.2906 | 0.0 | 96.22 Neigh | 0.030857 | 0.030857 | 0.030857 | 0.0 | 0.69 Comm | 0.035776 | 0.035776 | 0.035776 | 0.0 | 0.80 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.02 Other | | 0.1011 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29804 -19.167466 -19.167466 5.8907824 -1.441054 0.2129647 18.900437 -19.167466 0 29900 -19.167672 -19.167672 0.0065146557 -0.020753229 -0.0088006831 0.04909788 -19.167672 0 30000 -19.167672 -19.167672 0.0068078852 0.050878219 0.011619402 -0.042073966 -19.167672 0 30100 -19.167672 -19.167672 0.046365692 0.074865573 0.059296493 0.0049350085 -19.167672 0 30200 -19.167672 -19.167672 0.003887315 0.0021913547 0.0084790999 0.00099149031 -19.167672 0 30300 -19.167672 -19.167672 -0.0028090909 -0.0028645559 -0.0028516662 -0.0027110505 -19.167672 0 30400 -19.167672 -19.167672 0.00080641894 0.00096186063 0.00026895146 0.0011884447 -19.167672 0 30452 -19.167672 -19.167672 0.00015693356 0.00014934707 0.00019548509 0.00012596852 -19.167672 0 Loop time of 4.04892 on 1 procs for 648 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1674658409 -19.1676723591 -19.1676723591 Force two-norm initial, final = 0.081173 1.3404e-06 Force max component initial, final = 0.0797968 8.25496e-07 Final line search alpha, max atom move = 1 8.25496e-07 Iterations, force evaluations = 648 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9054 | 3.9054 | 3.9054 | 0.0 | 96.45 Neigh | 0.02065 | 0.02065 | 0.02065 | 0.0 | 0.51 Comm | 0.031872 | 0.031872 | 0.031872 | 0.0 | 0.79 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.00 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.02 Other | | 0.09019 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30452 -19.164729 -19.164729 3.6985646 -1.2845452 0.047895891 12.332343 -19.164729 0 30500 -19.164817 -19.164817 0.24174452 0.098045197 0.7778601 -0.15067173 -19.164817 0 30600 -19.164821 -19.164821 0.011015501 0.0065749498 -0.058840497 0.085312049 -19.164821 0 30700 -19.164821 -19.164821 -0.038064065 -0.012574955 -0.078105436 -0.023511806 -19.164821 0 30800 -19.164821 -19.164821 0.0072733425 0.050266719 0.021859526 -0.050306218 -19.164821 0 30900 -19.164821 -19.164821 -6.1059339e-06 9.9022102e-05 -0.00027562506 0.00015828516 -19.164821 0 31000 -19.164821 -19.164821 5.6885955e-08 -3.1301682e-06 5.7483527e-05 -5.4182701e-05 -19.164821 0 31100 -19.164821 -19.164821 9.1322714e-07 8.5612811e-07 -4.6242921e-06 6.5078454e-06 -19.164821 0 31158 -19.164821 -19.164821 1.7094736e-09 -5.2639469e-07 5.1899535e-07 1.2527767e-08 -19.164821 0 Loop time of 4.43743 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1647288274 -19.1648212117 -19.1648212117 Force two-norm initial, final = 0.0531297 9.454e-09 Force max component initial, final = 0.0520784 2.22327e-09 Final line search alpha, max atom move = 0.5 1.11164e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2844 | 4.2844 | 4.2844 | 0.0 | 96.55 Neigh | 0.015082 | 0.015082 | 0.015082 | 0.0 | 0.34 Comm | 0.035128 | 0.035128 | 0.035128 | 0.0 | 0.79 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.02 Other | | 0.1019 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31158 -19.163285 -19.163285 2.0413636 -0.59711245 0.050005228 6.671198 -19.163285 0 31200 -19.163311 -19.163311 -0.1995274 -0.38289645 0.64806032 -0.86374609 -19.163311 0 31300 -19.163312 -19.163312 0.010957157 0.027492409 0.032870439 -0.027491377 -19.163312 0 31400 -19.163312 -19.163312 -0.0029176955 0.0041566603 -0.006780854 -0.0061288929 -19.163312 0 31500 -19.163312 -19.163312 0.001448697 -0.0071135471 0.00068952613 0.010770112 -19.163312 0 31600 -19.163312 -19.163312 0.00044695656 -0.0015016563 0.00104151 0.001801016 -19.163312 0 31700 -19.163312 -19.163312 6.2456938e-05 -0.00027505955 0.00068774416 -0.0002253138 -19.163312 0 31800 -19.163312 -19.163312 -6.4704061e-07 -7.0508522e-06 -1.3366275e-05 1.8476005e-05 -19.163312 0 31900 -19.163312 -19.163312 7.2330084e-07 6.0365082e-06 -3.6110349e-06 -2.5557078e-07 -19.163312 0 31968 -19.163312 -19.163312 -1.64265e-08 -3.657793e-08 -6.9847222e-09 -5.716848e-09 -19.163312 0 Loop time of 5.14855 on 1 procs for 810 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1632853536 -19.1633119431 -19.1633119431 Force two-norm initial, final = 0.0286847 3.38605e-10 Force max component initial, final = 0.028176 1.54501e-10 Final line search alpha, max atom move = 1 1.54501e-10 Iterations, force evaluations = 810 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9815 | 4.9815 | 4.9815 | 0.0 | 96.76 Neigh | 0.0071793 | 0.0071793 | 0.0071793 | 0.0 | 0.14 Comm | 0.040033 | 0.040033 | 0.040033 | 0.0 | 0.78 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.02 Other | | 0.1187 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31968 -19.163111 -19.163111 0.41819119 0.24014877 0.026676928 0.98774789 -19.163111 0 32000 -19.163111 -19.163111 0.049696679 -0.091387768 0.0092504423 0.23122736 -19.163111 0 32100 -19.163111 -19.163111 0.0092927515 0.0090465288 0.016023845 0.0028078805 -19.163111 0 32200 -19.163111 -19.163111 0.00065663649 0.0014881651 -0.00068885371 0.0011705981 -19.163111 0 32300 -19.163111 -19.163111 2.1958557e-05 -1.3068397e-05 0.0001014499 -2.2505831e-05 -19.163111 0 32400 -19.163111 -19.163111 -1.9701072e-05 -3.0921819e-05 -3.0339824e-05 2.1584261e-06 -19.163111 0 32500 -19.163111 -19.163111 -1.4544256e-05 -1.9133412e-06 -1.3052051e-05 -2.8667376e-05 -19.163111 0 32600 -19.163111 -19.163111 -6.5076188e-06 -1.4382256e-05 -2.4285195e-06 -2.7120809e-06 -19.163111 0 32674 -19.163111 -19.163111 4.4327556e-09 2.347609e-08 1.6594905e-08 -2.6772727e-08 -19.163111 0 Loop time of 4.41753 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1631106634 -19.1631112039 -19.1631112039 Force two-norm initial, final = 0.00434354 7.53693e-09 Force max component initial, final = 0.00417212 1.27236e-09 Final line search alpha, max atom move = 0.5 6.36181e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2814 | 4.2814 | 4.2814 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033977 | 0.033977 | 0.033977 | 0.0 | 0.77 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.02 Other | | 0.1012 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32674 -19.164192 -19.164192 -1.5983272 0.27873261 -0.22536648 -4.8483476 -19.164192 0 32700 -19.164205 -19.164205 -0.040505451 -0.0080683261 -0.055838708 -0.057609318 -19.164205 0 32800 -19.164206 -19.164206 0.011051989 -0.0097088313 0.005993735 0.036871063 -19.164206 0 32900 -19.164206 -19.164206 -0.0010590657 -0.0015318589 -0.0060102085 0.0043648702 -19.164206 0 33000 -19.164206 -19.164206 -0.0084188116 -0.0099969622 -0.012200622 -0.0030588503 -19.164206 0 33100 -19.164206 -19.164206 0.00075344084 -0.002314563 0.0048486518 -0.00027376618 -19.164206 0 33169 -19.164206 -19.164206 -2.3880209e-05 0.00017736097 -0.00019870815 -5.0293446e-05 -19.164206 0 Loop time of 3.11954 on 1 procs for 495 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1641917342 -19.1642060225 -19.1642060225 Force two-norm initial, final = 0.0208127 1.87584e-06 Force max component initial, final = 0.0204791 8.39284e-07 Final line search alpha, max atom move = 1 8.39284e-07 Iterations, force evaluations = 495 987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0173 | 3.0173 | 3.0173 | 0.0 | 96.72 Neigh | 0.0055265 | 0.0055265 | 0.0055265 | 0.0 | 0.18 Comm | 0.024333 | 0.024333 | 0.024333 | 0.0 | 0.78 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.02 Other | | 0.07161 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33169 -19.166563 -19.166563 -3.1088774 0.96352569 -0.26368377 -10.026474 -19.166563 0 33200 -19.16662 -19.16662 -0.10742205 -0.15878159 0.061404687 -0.22488925 -19.16662 0 33300 -19.166626 -19.166626 -0.25746279 -0.12439726 -0.23889027 -0.40910083 -19.166626 0 33400 -19.166628 -19.166628 0.043147602 0.021688942 0.21175405 -0.10400019 -19.166628 0 33500 -19.166628 -19.166628 -0.0012814885 -0.051340784 -0.073912152 0.12140847 -19.166628 0 33600 -19.166629 -19.166629 -0.0067638789 -0.010776924 -0.0097990701 0.00028435682 -19.166629 0 33700 -19.166629 -19.166629 -7.5379041e-05 -0.00045334225 -0.00026863913 0.00049584426 -19.166629 0 33800 -19.166629 -19.166629 -1.6618355e-05 2.4018702e-05 -4.3005349e-05 -3.0868417e-05 -19.166629 0 33875 -19.166629 -19.166629 -3.5428753e-09 6.0445703e-08 4.5090548e-09 -7.5583384e-08 -19.166629 0 Loop time of 4.47192 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1665629886 -19.1666285502 -19.1666285502 Force two-norm initial, final = 0.0431768 2.54335e-08 Force max component initial, final = 0.0423485 6.69759e-09 Final line search alpha, max atom move = 0.5 3.3488e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3253 | 4.3253 | 4.3253 | 0.0 | 96.72 Neigh | 0.0087461 | 0.0087461 | 0.0087461 | 0.0 | 0.20 Comm | 0.034739 | 0.034739 | 0.034739 | 0.0 | 0.78 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.02 Other | | 0.1022 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33875 -19.170265 -19.170265 -4.9062277 1.1582035 -0.19624501 -15.680641 -19.170265 0 33900 -19.170401 -19.170401 0.45946707 0.27330054 0.534498 0.57060266 -19.170401 0 34000 -19.170423 -19.170423 -0.078598824 0.033246539 -0.18813378 -0.080909237 -19.170423 0 34100 -19.170424 -19.170424 -0.012370988 -0.0078254215 0.02295455 -0.052242093 -19.170424 0 34200 -19.170424 -19.170424 0.0099363469 -0.0017662896 0.0061583037 0.025417027 -19.170424 0 34300 -19.170424 -19.170424 0.00068046583 0.00017261688 0.0011200771 0.00074870352 -19.170424 0 34400 -19.170424 -19.170424 2.843424e-07 -1.1694269e-06 1.7039239e-06 3.1853029e-07 -19.170424 0 34500 -19.170424 -19.170424 -7.2600016e-08 1.8030725e-07 -4.2278963e-08 -3.5582834e-07 -19.170424 0 34580 -19.170424 -19.170424 9.9997168e-10 -1.6519604e-10 1.1718832e-12 3.1639392e-09 -19.170424 0 Loop time of 4.33189 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1702652633 -19.1704235381 -19.1704235381 Force two-norm initial, final = 0.0673406 9.48176e-11 Force max component initial, final = 0.0662213 2.44374e-11 Final line search alpha, max atom move = 1 2.44374e-11 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1749 | 4.1749 | 4.1749 | 0.0 | 96.37 Neigh | 0.023172 | 0.023172 | 0.023172 | 0.0 | 0.53 Comm | 0.034936 | 0.034936 | 0.034936 | 0.0 | 0.81 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.00 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.02 Other | | 0.09801 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34580 -19.175346 -19.175346 -6.4409426 1.6335533 0.03509714 -20.991478 -19.175346 0 34600 -19.175583 -19.175583 -0.8410197 0.045823745 -1.1893475 -1.3795353 -19.175583 0 34700 -19.175635 -19.175635 -0.04159917 0.074854506 -0.051070289 -0.14858173 -19.175635 0 34800 -19.175636 -19.175636 0.0517722 0.049244342 0.05602111 0.050051148 -19.175636 0 34900 -19.175636 -19.175636 0.021920775 0.029972213 0.026861365 0.0089287465 -19.175636 0 35000 -19.175636 -19.175636 -0.0071082992 0.013753549 0.013094517 -0.048172964 -19.175636 0 35100 -19.175636 -19.175636 0.016537423 0.0096892324 0.012992092 0.026930945 -19.175636 0 35200 -19.175636 -19.175636 -0.0034335081 -0.0058011211 -0.0067005571 0.0022011538 -19.175636 0 35300 -19.175636 -19.175636 0.00021093579 0.00098695666 0.00096715839 -0.0013213077 -19.175636 0 35343 -19.175636 -19.175636 -0.00023664208 -0.00016512103 -9.1303428e-05 -0.00045350178 -19.175636 0 Loop time of 4.77339 on 1 procs for 763 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1753461057 -19.175635723 -19.175635723 Force two-norm initial, final = 0.0901618 2.24191e-06 Force max component initial, final = 0.0886316 1.9148e-06 Final line search alpha, max atom move = 1 1.9148e-06 Iterations, force evaluations = 763 1523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5897 | 4.5897 | 4.5897 | 0.0 | 96.15 Neigh | 0.035923 | 0.035923 | 0.035923 | 0.0 | 0.75 Comm | 0.038747 | 0.038747 | 0.038747 | 0.0 | 0.81 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.02 Other | | 0.108 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35343 -19.181876 -19.181876 -8.2119548 1.7709965 -0.11893022 -26.287931 -19.181876 0 35400 -19.182308 -19.182308 0.07755276 0.025322773 -0.080230019 0.28756552 -19.182308 0 35500 -19.182337 -19.182337 -0.00017516615 0.13557433 0.56201149 -0.69811132 -19.182337 0 35600 -19.18234 -19.18234 -0.022350579 -0.16032868 0.056951488 0.036325457 -19.18234 0 35700 -19.18234 -19.18234 -0.30826909 -0.35925872 -0.3180214 -0.24752714 -19.18234 0 35800 -19.18234 -19.18234 0.0050211082 0.011004407 0.0045362842 -0.00047736615 -19.18234 0 35900 -19.18234 -19.18234 9.9881604e-05 -4.9696221e-05 5.5002618e-05 0.00029433842 -19.18234 0 35938 -19.18234 -19.18234 1.5914551e-05 -6.0470123e-05 5.6535717e-06 0.0001025602 -19.18234 0 Loop time of 3.72607 on 1 procs for 595 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1818763366 -19.1823404715 -19.1823404715 Force two-norm initial, final = 0.11282 9.93935e-07 Force max component initial, final = 0.110965 4.32917e-07 Final line search alpha, max atom move = 1 4.32917e-07 Iterations, force evaluations = 595 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5722 | 3.5722 | 3.5722 | 0.0 | 95.87 Neigh | 0.037354 | 0.037354 | 0.037354 | 0.0 | 1.00 Comm | 0.030949 | 0.030949 | 0.030949 | 0.0 | 0.83 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.02 Other | | 0.0848 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35938 -19.189954 -19.189954 -9.7815456 2.0162665 0.034632146 -31.395535 -19.189954 0 36000 -19.190575 -19.190575 -0.63711788 -3.5902547 2.6768761 -0.99797506 -19.190575 0 36100 -19.190625 -19.190625 0.043495926 0.65703052 -0.10268509 -0.42385765 -19.190625 0 36200 -19.190632 -19.190632 0.031493812 -0.11618681 0.028480194 0.18218806 -19.190632 0 36300 -19.190633 -19.190633 -0.00081647546 0.0042946653 -0.0070416159 0.00029752417 -19.190633 0 36400 -19.190633 -19.190633 -0.018968889 -0.0051190998 0.022976867 -0.074764434 -19.190633 0 36500 -19.190633 -19.190633 0.0064703038 -0.02825578 0.02223086 0.025435832 -19.190633 0 36600 -19.190633 -19.190633 -0.015554308 -0.0092797332 -0.014662953 -0.022720236 -19.190633 0 36700 -19.190633 -19.190633 0.010737969 0.012891622 0.007723058 0.011599228 -19.190633 0 36753 -19.190633 -19.190633 2.2056775e-05 -3.7137718e-05 0.00010531815 -2.0101121e-06 -19.190633 0 Loop time of 5.15419 on 1 procs for 815 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1899539931 -19.1906330683 -19.1906330683 Force two-norm initial, final = 0.134707 8.62659e-07 Force max component initial, final = 0.132479 4.44248e-07 Final line search alpha, max atom move = 0.5 2.22124e-07 Iterations, force evaluations = 815 1629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9113 | 4.9113 | 4.9113 | 0.0 | 95.29 Neigh | 0.078537 | 0.078537 | 0.078537 | 0.0 | 1.52 Comm | 0.045041 | 0.045041 | 0.045041 | 0.0 | 0.87 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.00 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.02 Other | | 0.1182 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36753 -19.199657 -19.199657 -11.653364 1.6387832 -0.030955079 -36.567921 -19.199657 0 36800 -19.20051 -19.20051 -0.58640824 -0.83977996 -0.8739035 -0.045541246 -19.20051 0 36900 -19.200596 -19.200596 0.030692136 0.042903763 0.022286813 0.026885833 -19.200596 0 37000 -19.200597 -19.200597 -0.040082032 -0.00030622817 -0.078271335 -0.041668532 -19.200597 0 37100 -19.200597 -19.200597 -0.011928135 -0.0078328045 -0.012677272 -0.01527433 -19.200597 0 37200 -19.200598 -19.200598 -0.011331942 -0.0095532216 -0.032263502 0.0078208972 -19.200598 0 37300 -19.200598 -19.200598 0.01248175 0.0047320275 0.019862324 0.012850898 -19.200598 0 37400 -19.200598 -19.200598 -3.8093745e-07 -0.00022143751 0.0003070968 -8.6802104e-05 -19.200598 0 37433 -19.200598 -19.200598 0.0001026859 -0.00075210062 0.0011016189 -4.1460544e-05 -19.200598 0 Loop time of 4.27164 on 1 procs for 680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1996574317 -19.2005976104 -19.2005976104 Force two-norm initial, final = 0.15671 5.6962e-06 Force max component initial, final = 0.154242 4.64462e-06 Final line search alpha, max atom move = 1 4.64462e-06 Iterations, force evaluations = 680 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0747 | 4.0747 | 4.0747 | 0.0 | 95.39 Neigh | 0.062125 | 0.062125 | 0.062125 | 0.0 | 1.45 Comm | 0.036955 | 0.036955 | 0.036955 | 0.0 | 0.87 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.02 Other | | 0.097 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 70 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37433 -19.211059 -19.211059 -13.355019 1.2068726 0.11294478 -41.384874 -19.211059 0 37500 -19.212268 -19.212268 -0.25089727 1.363435 -2.1670685 0.05094173 -19.212268 0 37600 -19.212293 -19.212293 -0.014095243 0.0049638334 -0.016792197 -0.030457364 -19.212293 0 37700 -19.212293 -19.212293 0.02454926 0.034705941 0.020843224 0.018098614 -19.212293 0 37800 -19.212293 -19.212293 -0.0056785734 -0.008997869 -0.0024879685 -0.0055498826 -19.212293 0 37900 -19.212293 -19.212293 -0.0020535055 -0.004442385 0.0081775014 -0.0098956331 -19.212293 0 38000 -19.212293 -19.212293 -0.0023432766 -0.0059313349 -0.0040764462 0.0029779514 -19.212293 0 38100 -19.212293 -19.212293 -0.00070466274 -0.0022104496 -0.0023318416 0.002428303 -19.212293 0 38150 -19.212293 -19.212293 -0.00041388814 0.0002516244 -0.00012479042 -0.0013684984 -19.212293 0 Loop time of 4.59599 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2110594735 -19.2122933379 -19.2122933379 Force two-norm initial, final = 0.177232 6.19417e-06 Force max component initial, final = 0.174477 5.7696e-06 Final line search alpha, max atom move = 1 5.7696e-06 Iterations, force evaluations = 717 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4025 | 4.4025 | 4.4025 | 0.0 | 95.79 Neigh | 0.049477 | 0.049477 | 0.049477 | 0.0 | 1.08 Comm | 0.038823 | 0.038823 | 0.038823 | 0.0 | 0.84 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.00 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.02 Other | | 0.1042 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38150 -19.224179 -19.224179 -15.122007 0.39899892 0.16725172 -45.932272 -19.224179 0 38200 -19.22566 -19.22566 3.4211245 5.0697241 2.8366289 2.3570206 -19.22566 0 38300 -19.225724 -19.225724 0.23431944 0.073939356 0.3113294 0.31768956 -19.225724 0 38400 -19.225725 -19.225725 0.078591792 0.065764714 0.098952363 0.071058298 -19.225725 0 38500 -19.225726 -19.225726 -0.054867103 -0.024736013 -0.038229325 -0.10163597 -19.225726 0 38600 -19.225726 -19.225726 -0.020641241 -0.057200854 0.075332611 -0.080055479 -19.225726 0 38700 -19.225726 -19.225726 -0.0055223877 0.029385707 -0.046093105 0.00014023502 -19.225726 0 38800 -19.225726 -19.225726 -0.0006460337 -0.0042693179 0.0053294613 -0.0029982445 -19.225726 0 38900 -19.225726 -19.225726 0.00023135749 0.001323684 0.0015513476 -0.0021809591 -19.225726 0 39000 -19.225726 -19.225726 -0.00010565509 -0.00029691174 -0.00010848219 8.8428644e-05 -19.225726 0 39100 -19.225726 -19.225726 1.4009688e-06 7.9358012e-07 1.7072369e-06 1.7020895e-06 -19.225726 0 39194 -19.225726 -19.225726 -3.8301818e-08 2.2251697e-08 -3.8264549e-08 -9.8892601e-08 -19.225726 0 Loop time of 6.58925 on 1 procs for 1044 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2241785734 -19.2257264062 -19.2257264062 Force two-norm initial, final = 0.196583 4.58939e-10 Force max component initial, final = 0.193543 4.16712e-10 Final line search alpha, max atom move = 1 4.16712e-10 Iterations, force evaluations = 1044 2087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3145 | 6.3145 | 6.3145 | 0.0 | 95.83 Neigh | 0.067181 | 0.067181 | 0.067181 | 0.0 | 1.02 Comm | 0.055536 | 0.055536 | 0.055536 | 0.0 | 0.84 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0011442 | 0.0011442 | 0.0011442 | 0.0 | 0.02 Other | | 0.1507 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 Neighbor list builds = 74 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39194 -19.238901 -19.238901 -16.51574 -0.97460555 0.68876574 -49.261381 -19.238901 0 39200 -19.240112 -19.240112 3.0806118 4.1558786 4.1332223 0.9527344 -19.240112 0 39300 -19.240718 -19.240718 -0.45212928 1.6383203 0.5697634 -3.5644715 -19.240718 0 39400 -19.240733 -19.240733 -0.021866325 -0.040401422 -0.0098442582 -0.015353295 -19.240733 0 39500 -19.240733 -19.240733 0.022831456 0.0086088077 0.036142504 0.023743055 -19.240733 0 39600 -19.240733 -19.240733 -0.0084982078 -0.012645772 -0.0097895564 -0.0030592947 -19.240733 0 39700 -19.240733 -19.240733 -0.0014144564 -0.0014079506 -0.0017807118 -0.0010547068 -19.240733 0 39800 -19.240733 -19.240733 -0.0012648547 -0.0015849116 -0.0012437476 -0.00096590489 -19.240733 0 39900 -19.240733 -19.240733 1.7708425e-06 3.0274326e-06 1.8386632e-06 4.4643177e-07 -19.240733 0 39905 -19.240733 -19.240733 5.3057706e-08 3.6900698e-06 -5.6820826e-06 2.1511859e-06 -19.240733 0 Loop time of 4.43239 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2389009142 -19.2407334483 -19.2407334483 Force two-norm initial, final = 0.210876 8.84799e-08 Force max component initial, final = 0.207448 2.39146e-08 Final line search alpha, max atom move = 0.5 1.19573e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2417 | 4.2417 | 4.2417 | 0.0 | 95.70 Neigh | 0.053029 | 0.053029 | 0.053029 | 0.0 | 1.20 Comm | 0.037129 | 0.037129 | 0.037129 | 0.0 | 0.84 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.02 Other | | 0.09956 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 60 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39905 -19.254862 -19.254862 -17.304511 -2.4530574 1.570256 -51.030732 -19.254862 0 40000 -19.256833 -19.256833 0.59817839 -1.6434253 4.0124162 -0.57445569 -19.256833 0 40100 -19.256879 -19.256879 0.051075564 -0.12953486 0.23781204 0.044949515 -19.256879 0 40200 -19.25688 -19.25688 0.031405264 0.0077316878 -0.11237667 0.19886077 -19.25688 0 40300 -19.25688 -19.25688 -0.04076699 -0.064586491 -0.031177881 -0.026536597 -19.25688 0 40400 -19.25688 -19.25688 0.039751684 0.043586421 0.038103909 0.037564722 -19.25688 0 40500 -19.25688 -19.25688 -0.013461308 -0.0030862528 -0.016545741 -0.02075193 -19.25688 0 40600 -19.25688 -19.25688 0.0023977793 -0.019249915 0.0010964587 0.025346794 -19.25688 0 40700 -19.25688 -19.25688 0.0026662335 0.005236743 0.0033409681 -0.00057901046 -19.25688 0 40800 -19.25688 -19.25688 0.0047121373 0.0050172564 0.0049603502 0.0041588052 -19.25688 0 40900 -19.25688 -19.25688 0.0019223337 0.00092778482 0.0018347615 0.0030044549 -19.25688 0 40920 -19.25688 -19.25688 0.00054300128 0.0007020178 0.0012479922 -0.00032100612 -19.25688 0 Loop time of 6.57852 on 1 procs for 1015 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2548617618 -19.2568800429 -19.2568800429 Force two-norm initial, final = 0.218726 6.24634e-06 Force max component initial, final = 0.214763 5.24906e-06 Final line search alpha, max atom move = 1 5.24906e-06 Iterations, force evaluations = 1015 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2763 | 6.2763 | 6.2763 | 0.0 | 95.41 Neigh | 0.098666 | 0.098666 | 0.098666 | 0.0 | 1.50 Comm | 0.055781 | 0.055781 | 0.055781 | 0.0 | 0.85 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.00 Modify | 0.0011697 | 0.0011697 | 0.0011697 | 0.0 | 0.02 Other | | 0.1463 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 108 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40920 -19.271295 -19.271295 -17.419451 -4.6599827 2.7587185 -50.357089 -19.271295 0 41000 -19.27329 -19.27329 -1.9731607 -2.5182034 1.2796141 -4.6808928 -19.27329 0 41100 -19.273308 -19.273308 0.1836551 0.13634803 0.21061788 0.20399937 -19.273308 0 41200 -19.273308 -19.273308 -0.11900324 -0.17137786 -0.06924701 -0.11638484 -19.273308 0 41300 -19.273309 -19.273309 -0.037574756 -0.017921206 -0.053200324 -0.041602738 -19.273309 0 41400 -19.273309 -19.273309 -0.0044951474 -0.0067795411 -0.0039595396 -0.0027463616 -19.273309 0 41500 -19.273309 -19.273309 -0.00058086342 -0.0028193722 -0.00050107987 0.0015778618 -19.273309 0 41600 -19.273309 -19.273309 -0.0013406955 -0.0026959456 -0.00096738428 -0.00035875673 -19.273309 0 41626 -19.273309 -19.273309 -1.5914515e-06 -3.3388687e-06 -1.1110911e-06 -3.2439453e-07 -19.273309 0 Loop time of 4.59229 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2712948271 -19.2733089787 -19.2733089787 Force two-norm initial, final = 0.216694 5.75469e-07 Force max component initial, final = 0.211793 1.13947e-07 Final line search alpha, max atom move = 0.5 5.69733e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3975 | 4.3975 | 4.3975 | 0.0 | 95.76 Neigh | 0.053905 | 0.053905 | 0.053905 | 0.0 | 1.17 Comm | 0.037692 | 0.037692 | 0.037692 | 0.0 | 0.82 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.02 Other | | 0.1022 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45162 ave 45162 max 45162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45162 Ave neighs/atom = 389.328 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41626 -19.286926 -19.286926 -16.477512 -7.3198201 4.2085217 -46.321238 -19.286926 0 41700 -19.288586 -19.288586 -0.37518808 -0.77131034 0.18792872 -0.54218264 -19.288586 0 41800 -19.288628 -19.288628 -0.023155029 -0.20423664 0.25293707 -0.11816552 -19.288628 0 41900 -19.288629 -19.288629 0.019459743 0.10397701 -0.013568212 -0.032029571 -19.288629 0 42000 -19.288629 -19.288629 -0.21227845 -0.09139906 -0.26296161 -0.28247468 -19.288629 0 42100 -19.28863 -19.28863 -0.0011029132 -0.00058962427 -0.0013825894 -0.0013365258 -19.28863 0 42200 -19.28863 -19.28863 -0.0001737753 -0.00025092404 -0.00012131198 -0.00014908988 -19.28863 0 42300 -19.28863 -19.28863 -3.305769e-05 -2.2451144e-05 -5.9603232e-05 -1.7118695e-05 -19.28863 0 42360 -19.28863 -19.28863 4.0412055e-09 2.2547215e-08 5.1093862e-08 -6.151746e-08 -19.28863 0 Loop time of 4.67261 on 1 procs for 734 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2869258736 -19.288629654 -19.288629654 Force two-norm initial, final = 0.201337 4.6696e-09 Force max component initial, final = 0.194698 1.22407e-09 Final line search alpha, max atom move = 0.5 6.12036e-10 Iterations, force evaluations = 734 1465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.457 | 4.457 | 4.457 | 0.0 | 95.38 Neigh | 0.070396 | 0.070396 | 0.070396 | 0.0 | 1.51 Comm | 0.03979 | 0.03979 | 0.03979 | 0.0 | 0.85 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.02 Other | | 0.1045 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 77 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42360 -19.299911 -19.299911 -13.849253 -10.195714 6.6328847 -37.984929 -19.299911 0 42400 -19.300927 -19.300927 -1.234492 -0.94956775 -2.010179 -0.74372929 -19.300927 0 42500 -19.301019 -19.301019 0.54306069 0.38435222 0.89719313 0.3476367 -19.301019 0 42600 -19.301023 -19.301023 0.024035385 0.10700388 -0.030634776 -0.0042629482 -19.301023 0 42700 -19.301023 -19.301023 -0.0094350532 0.03534615 -0.018411225 -0.045240085 -19.301023 0 42800 -19.301024 -19.301024 0.0027329721 -0.01581434 0.026312162 -0.0022989049 -19.301024 0 42900 -19.301024 -19.301024 0.0031364022 0.0016147275 0.025687718 -0.017893239 -19.301024 0 43000 -19.301024 -19.301024 0.00011562307 -0.00047639755 -0.00027082836 0.0010940951 -19.301024 0 43100 -19.301024 -19.301024 -0.0027393856 -0.0034597631 -0.0022427612 -0.0025156326 -19.301024 0 43200 -19.301024 -19.301024 -0.00053732309 -0.0020947881 0.00062692528 -0.00014410645 -19.301024 0 43300 -19.301024 -19.301024 0.00024888944 -9.3380979e-05 0.0025954613 -0.001755412 -19.301024 0 43400 -19.301024 -19.301024 0.00079261576 0.0011525149 0.00049636042 0.00072897199 -19.301024 0 43500 -19.301024 -19.301024 1.9840933e-06 -1.3553703e-06 1.2856232e-05 -5.5485817e-06 -19.301024 0 43600 -19.301024 -19.301024 2.9057563e-07 2.1357462e-07 2.7985661e-07 3.7829565e-07 -19.301024 0 43700 -19.301024 -19.301024 -7.0538518e-10 -1.2013446e-08 -1.2428049e-08 2.232534e-08 -19.301024 0 43800 -19.301024 -19.301024 -6.0090596e-11 -1.3038937e-10 -1.1044352e-10 6.0561105e-11 -19.301024 0 43900 -19.301024 -19.301024 -2.803735e-11 -2.1624275e-11 -5.0588417e-11 -1.1899358e-11 -19.301024 0 43906 -19.301024 -19.301024 -5.8512282e-12 2.8664867e-11 -3.0249424e-11 -1.5969127e-11 -19.301024 0 Loop time of 9.83979 on 1 procs for 1546 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2999111463 -19.3010236071 -19.3010236071 Force two-norm initial, final = 0.170263 2.47704e-13 Force max component initial, final = 0.159572 1.27002e-13 Final line search alpha, max atom move = 1 1.27002e-13 Iterations, force evaluations = 1546 3089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4631 | 9.4631 | 9.4631 | 0.0 | 96.17 Neigh | 0.071546 | 0.071546 | 0.071546 | 0.0 | 0.73 Comm | 0.079824 | 0.079824 | 0.079824 | 0.0 | 0.81 Output | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.00 Modify | 0.0017581 | 0.0017581 | 0.0017581 | 0.0 | 0.02 Other | | 0.2231 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43906 -19.30837 -19.30837 -9.0501932 -12.917717 9.5687407 -23.801603 -19.30837 0 44000 -19.308799 -19.308799 0.52881269 0.50017984 0.888967 0.19729123 -19.308799 0 44100 -19.30881 -19.30881 -0.18273796 -0.23322476 0.048238852 -0.36322797 -19.30881 0 44200 -19.308814 -19.308814 -0.024755469 -0.099384699 0.010174961 0.014943331 -19.308814 0 44300 -19.308814 -19.308814 -0.00074358286 0.0006589555 -0.0011256735 -0.0017640306 -19.308814 0 44400 -19.308814 -19.308814 5.9226322e-06 -2.8987055e-05 -2.287511e-05 6.9630062e-05 -19.308814 0 44500 -19.308814 -19.308814 -4.7946119e-06 -1.5244506e-05 -1.9284415e-06 2.7891115e-06 -19.308814 0 44538 -19.308814 -19.308814 -6.592658e-07 -2.9676791e-07 -6.1301337e-07 -1.0680161e-06 -19.308814 0 Loop time of 4.11124 on 1 procs for 632 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3083697315 -19.308814197 -19.308814197 Force two-norm initial, final = 0.12216 8.4872e-09 Force max component initial, final = 0.0999464 4.4851e-09 Final line search alpha, max atom move = 1 4.4851e-09 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9393 | 3.9393 | 3.9393 | 0.0 | 95.82 Neigh | 0.044187 | 0.044187 | 0.044187 | 0.0 | 1.07 Comm | 0.033969 | 0.033969 | 0.033969 | 0.0 | 0.83 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.02 Other | | 0.09292 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44538 -19.31123 -19.31123 -2.8159679 -13.044704 12.149301 -7.5525011 -19.31123 0 44600 -19.311287 -19.311287 -0.10169649 -0.14049779 -0.15396091 -0.010630764 -19.311287 0 44700 -19.311287 -19.311287 -0.0071757512 -0.013770451 -0.046422711 0.038665909 -19.311287 0 44800 -19.311287 -19.311287 -0.0086372116 -0.094864008 -0.02159261 0.090544983 -19.311287 0 44900 -19.311287 -19.311287 -0.098056065 -0.17115631 -0.031066965 -0.09194492 -19.311287 0 45000 -19.311287 -19.311287 0.0012818602 0.0019496374 0.0018312462 6.4697067e-05 -19.311287 0 45054 -19.311287 -19.311287 -0.00091230009 -0.0013216588 -0.00065144066 -0.00076380084 -19.311287 0 Loop time of 3.27699 on 1 procs for 516 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3112300946 -19.3112874876 -19.3112874876 Force two-norm initial, final = 0.0815184 7.04543e-06 Force max component initial, final = 0.0547624 5.54936e-06 Final line search alpha, max atom move = 1 5.54936e-06 Iterations, force evaluations = 516 1031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1633 | 3.1633 | 3.1633 | 0.0 | 96.53 Neigh | 0.011965 | 0.011965 | 0.011965 | 0.0 | 0.37 Comm | 0.025843 | 0.025843 | 0.025843 | 0.0 | 0.79 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.02 Other | | 0.07519 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45054 -19.310495 -19.310495 0.92408145 0.17228831 0.1400436 2.4599125 -19.310495 0 45100 -19.310499 -19.310499 -0.0065577524 -0.049499173 -0.0076481976 0.037474114 -19.310499 0 45200 -19.3105 -19.3105 0.00049457393 0.0042491719 -0.0049221104 0.0021566603 -19.3105 0 45300 -19.3105 -19.3105 0.0019879785 0.0010672239 0.0022430716 0.00265364 -19.3105 0 45363 -19.3105 -19.3105 -0.00050254448 -0.0010395686 -0.0027665217 0.0022984568 -19.3105 0 Loop time of 1.95504 on 1 procs for 309 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3104950563 -19.3104995432 -19.3104995432 Force two-norm initial, final = 0.0105705 1.61627e-05 Force max component initial, final = 0.0103261 1.16135e-05 Final line search alpha, max atom move = 1 1.16135e-05 Iterations, force evaluations = 309 617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8887 | 1.8887 | 1.8887 | 0.0 | 96.60 Neigh | 0.00545 | 0.00545 | 0.00545 | 0.0 | 0.28 Comm | 0.015313 | 0.015313 | 0.015313 | 0.0 | 0.78 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.02 Other | | 0.04521 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45363 -19.308111 -19.308111 2.7884341 -12.527697 13.458175 7.4348244 -19.308111 0 45400 -19.308163 -19.308163 0.040174082 0.040157178 0.039611992 0.040753076 -19.308163 0 45500 -19.308165 -19.308165 -0.046676723 -0.015101252 -0.095784923 -0.029143995 -19.308165 0 45600 -19.308165 -19.308165 -0.018751804 -0.021117384 -0.022016287 -0.01312174 -19.308165 0 45700 -19.308165 -19.308165 0.0063847001 0.0082616161 0.003578191 0.0073142931 -19.308165 0 45800 -19.308165 -19.308165 -0.00090984926 -0.0032837596 0.0046352596 -0.0040810478 -19.308165 0 45900 -19.308165 -19.308165 -0.00068971493 -0.0024436471 0.00076495529 -0.00039045294 -19.308165 0 45932 -19.308165 -19.308165 -0.00025865566 -0.00032195082 -0.000192682 -0.00026133414 -19.308165 0 Loop time of 3.57446 on 1 procs for 569 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3081107359 -19.3081650158 -19.3081650158 Force two-norm initial, final = 0.0834866 2.11305e-06 Force max component initial, final = 0.0564952 1.35197e-06 Final line search alpha, max atom move = 1 1.35197e-06 Iterations, force evaluations = 569 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4468 | 3.4468 | 3.4468 | 0.0 | 96.43 Neigh | 0.016455 | 0.016455 | 0.016455 | 0.0 | 0.46 Comm | 0.028479 | 0.028479 | 0.028479 | 0.0 | 0.80 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.02 Other | | 0.0819 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45932 -19.302671 -19.302671 6.7169179 -10.779825 13.644812 17.285767 -19.302671 0 46000 -19.302884 -19.302884 0.028900008 -0.086562776 0.20302542 -0.029762617 -19.302884 0 46100 -19.302888 -19.302888 -0.053407153 -0.082228116 -0.0094943833 -0.068498959 -19.302888 0 46200 -19.302888 -19.302888 -0.062437921 -0.085764404 -0.056452674 -0.045096685 -19.302888 0 46300 -19.302888 -19.302888 -0.00080168535 -0.00095398333 -0.00083091487 -0.00062015785 -19.302888 0 46400 -19.302888 -19.302888 1.1445793e-06 6.9311947e-05 -3.6333878e-05 -2.9544331e-05 -19.302888 0 46424 -19.302888 -19.302888 -0.0001594793 -0.00024899089 -0.00016031546 -6.9131537e-05 -19.302888 0 Loop time of 3.12519 on 1 procs for 492 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3026709006 -19.3028882495 -19.3028882495 Force two-norm initial, final = 0.10392 1.28126e-06 Force max component initial, final = 0.0725681 1.04574e-06 Final line search alpha, max atom move = 1 1.04574e-06 Iterations, force evaluations = 492 983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0061 | 3.0061 | 3.0061 | 0.0 | 96.19 Neigh | 0.021233 | 0.021233 | 0.021233 | 0.0 | 0.68 Comm | 0.025265 | 0.025265 | 0.025265 | 0.0 | 0.81 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.02 Other | | 0.07194 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46424 -19.296048 -19.296048 8.4203505 -9.1471907 12.601203 21.807039 -19.296048 0 46500 -19.296358 -19.296358 -0.1953532 -0.82702113 0.43565761 -0.19469609 -19.296358 0 46600 -19.296377 -19.296377 -0.0090127845 -0.010679821 0.0021484429 -0.018506976 -19.296377 0 46700 -19.296377 -19.296377 -0.050239386 -0.051044356 -0.045777004 -0.053896799 -19.296377 0 46800 -19.296377 -19.296377 0.058173015 0.083208378 0.015744255 0.075566411 -19.296377 0 46900 -19.296377 -19.296377 -0.025633058 -0.031383905 -0.014720269 -0.030795 -19.296377 0 47000 -19.296377 -19.296377 0.017114595 0.024897374 0.0096888648 0.016757548 -19.296377 0 47100 -19.296377 -19.296377 -0.0077966404 -0.011532434 -0.0050617895 -0.0067956975 -19.296377 0 47200 -19.296377 -19.296377 -0.0013489185 -0.0012355493 -0.0013130491 -0.0014981572 -19.296377 0 47300 -19.296377 -19.296377 0.00034391996 0.00025547681 0.00028441477 0.00049186831 -19.296377 0 47400 -19.296377 -19.296377 -0.0005407333 -0.0005753007 -0.00056331326 -0.00048358595 -19.296377 0 47481 -19.296377 -19.296377 6.4603196e-09 2.3859386e-06 -2.7334777e-06 3.6692002e-07 -19.296377 0 Loop time of 6.7248 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2960477373 -19.2963770613 -19.2963770613 Force two-norm initial, final = 0.113919 2.22522e-07 Force max component initial, final = 0.0915651 4.34276e-08 Final line search alpha, max atom move = 0.5 2.17138e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4907 | 6.4907 | 6.4907 | 0.0 | 96.52 Neigh | 0.02792 | 0.02792 | 0.02792 | 0.0 | 0.42 Comm | 0.052525 | 0.052525 | 0.052525 | 0.0 | 0.78 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 0.02 Other | | 0.1522 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43614 ave 43614 max 43614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43614 Ave neighs/atom = 375.983 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47481 -19.289579 -19.289579 8.6073012 -7.265392 10.815958 22.271338 -19.289579 0 47500 -19.289852 -19.289852 0.84641691 0.40079536 0.24837659 1.8900788 -19.289852 0 47600 -19.2899 -19.2899 0.2269924 0.26457657 0.20813166 0.20826898 -19.2899 0 47700 -19.289905 -19.289905 0.064965546 0.069880352 0.081006109 0.044010178 -19.289905 0 47800 -19.289905 -19.289905 -0.010394486 -0.014253757 -0.0041233564 -0.012806346 -19.289905 0 47900 -19.289905 -19.289905 0.0008466824 0.0012919622 -0.0081756121 0.0094236971 -19.289905 0 48000 -19.289905 -19.289905 2.2764469e-06 -1.7454843e-05 2.1192567e-05 3.0916167e-06 -19.289905 0 48100 -19.289905 -19.289905 5.2854044e-06 7.0564094e-06 2.0451153e-05 -1.1651349e-05 -19.289905 0 48200 -19.289905 -19.289905 -4.8585643e-08 2.5193403e-07 1.3790789e-07 -5.3559885e-07 -19.289905 0 48300 -19.289905 -19.289905 -1.8443284e-07 -2.0699187e-07 -4.5840864e-07 1.1210199e-07 -19.289905 0 48400 -19.289905 -19.289905 -4.3158839e-08 1.5730727e-07 2.0243036e-07 -4.8921414e-07 -19.289905 0 48500 -19.289905 -19.289905 -3.4188461e-08 -3.1318799e-08 -9.5497137e-08 2.4250553e-08 -19.289905 0 48538 -19.289905 -19.289905 4.1345294e-10 -3.4900577e-10 4.1835093e-10 1.1710136e-09 -19.289905 0 Loop time of 6.67838 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2895787175 -19.2899054694 -19.2899054694 Force two-norm initial, final = 0.109828 3.16558e-10 Force max component initial, final = 0.0935359 6.01146e-11 Final line search alpha, max atom move = 0.5 3.00573e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4487 | 6.4487 | 6.4487 | 0.0 | 96.56 Neigh | 0.02556 | 0.02556 | 0.02556 | 0.0 | 0.38 Comm | 0.051872 | 0.051872 | 0.051872 | 0.0 | 0.78 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.0011492 | 0.0011492 | 0.0011492 | 0.0 | 0.02 Other | | 0.1508 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43866 ave 43866 max 43866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43866 Ave neighs/atom = 378.155 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48538 -19.284017 -19.284017 7.1255093 -5.6984552 8.2274428 18.84754 -19.284017 0 48600 -19.284248 -19.284248 0.0123904 0.10622096 -0.20965966 0.1406099 -19.284248 0 48700 -19.284259 -19.284259 0.13680798 0.015235195 0.14257532 0.25261343 -19.284259 0 48800 -19.284261 -19.284261 -0.0052999123 -0.010909933 0.0050138224 -0.010003626 -19.284261 0 48900 -19.284261 -19.284261 -0.00043470131 -0.00033902501 -0.00073498772 -0.00023009119 -19.284261 0 49000 -19.284261 -19.284261 0.002448282 0.00060787648 0.0043602648 0.0023767048 -19.284261 0 49042 -19.284261 -19.284261 2.170718e-05 -3.4026261e-05 8.3885926e-05 1.5261875e-05 -19.284261 0 Loop time of 3.1647 on 1 procs for 504 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2840170237 -19.2842605699 -19.2842605699 Force two-norm initial, final = 0.0909672 6.94329e-07 Force max component initial, final = 0.079175 3.5244e-07 Final line search alpha, max atom move = 0.5 1.7622e-07 Iterations, force evaluations = 504 1007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0455 | 3.0455 | 3.0455 | 0.0 | 96.23 Neigh | 0.022166 | 0.022166 | 0.022166 | 0.0 | 0.70 Comm | 0.025358 | 0.025358 | 0.025358 | 0.0 | 0.80 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.02 Other | | 0.07102 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44258 ave 44258 max 44258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44258 Ave neighs/atom = 381.534 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49042 -19.279777 -19.279777 5.5809735 -3.9606137 6.0702512 14.633283 -19.279777 0 49100 -19.279915 -19.279915 -0.56534089 -0.75651559 -0.61728699 -0.32222009 -19.279915 0 49200 -19.27992 -19.27992 0.23822726 0.26270927 0.18900323 0.26296929 -19.27992 0 49300 -19.279921 -19.279921 -0.051396281 -0.092343186 0.031755089 -0.093600746 -19.279921 0 49400 -19.279922 -19.279922 0.010935518 -0.038913501 0.024859082 0.046860973 -19.279922 0 49500 -19.279922 -19.279922 0.00083875134 -0.056585579 0.023204629 0.035897204 -19.279922 0 49600 -19.279922 -19.279922 0.00021455921 -0.0073965884 -0.0011877929 0.0092280589 -19.279922 0 49700 -19.279922 -19.279922 0.00042014333 0.00087018467 0.00013263995 0.00025760536 -19.279922 0 49800 -19.279922 -19.279922 -1.4062288e-06 -6.0993175e-07 -1.2406987e-06 -2.368056e-06 -19.279922 0 49849 -19.279922 -19.279922 1.0016448e-07 -6.0352199e-06 2.1919524e-05 -1.5583811e-05 -19.279922 0 Loop time of 5.1932 on 1 procs for 807 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2797773225 -19.2799220821 -19.2799220821 Force two-norm initial, final = 0.0696239 1.1624e-07 Force max component initial, final = 0.0614839 9.21097e-08 Final line search alpha, max atom move = 1 9.21097e-08 Iterations, force evaluations = 807 1611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0098 | 5.0098 | 5.0098 | 0.0 | 96.47 Neigh | 0.022998 | 0.022998 | 0.022998 | 0.0 | 0.44 Comm | 0.041233 | 0.041233 | 0.041233 | 0.0 | 0.79 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.02 Other | | 0.1181 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44514 ave 44514 max 44514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44514 Ave neighs/atom = 383.741 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49849 -19.277097 -19.277097 3.5563208 -2.3002193 3.6551045 9.3140771 -19.277097 0 49900 -19.277154 -19.277154 -0.29222438 -0.41890092 0.10738882 -0.56516105 -19.277154 0 50000 -19.277156 -19.277156 -0.12686637 -0.030865356 -0.27738125 -0.072352507 -19.277156 0 50100 -19.277156 -19.277156 -0.097842486 -0.25798655 -0.0008741129 -0.034666795 -19.277156 0 50200 -19.277157 -19.277157 -0.014046265 -0.0042121954 -0.021648317 -0.016278283 -19.277157 0 50300 -19.277157 -19.277157 4.4654482e-05 0.0012455554 0.00017936961 -0.0012909616 -19.277157 0 50400 -19.277157 -19.277157 -8.5712415e-07 -2.5542734e-05 -6.3516827e-06 2.9323044e-05 -19.277157 0 50500 -19.277157 -19.277157 -5.7848813e-06 1.1419365e-08 -6.6629301e-06 -1.0703133e-05 -19.277157 0 50508 -19.277157 -19.277157 1.7782683e-07 2.7561841e-07 1.8210711e-07 7.5754982e-08 -19.277157 0 Loop time of 4.08479 on 1 procs for 659 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2770972511 -19.2771566816 -19.2771566816 Force two-norm initial, final = 0.0437935 2.02735e-09 Force max component initial, final = 0.0391407 1.15839e-09 Final line search alpha, max atom move = 1 1.15839e-09 Iterations, force evaluations = 659 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9521 | 3.9521 | 3.9521 | 0.0 | 96.75 Neigh | 0.007247 | 0.007247 | 0.007247 | 0.0 | 0.18 Comm | 0.031677 | 0.031677 | 0.031677 | 0.0 | 0.78 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.02 Other | | 0.09288 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44522 ave 44522 max 44522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44522 Ave neighs/atom = 383.81 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50508 -19.276065 -19.276065 1.2935264 -1.0657294 1.3646379 3.5816706 -19.276065 0 50600 -19.276074 -19.276074 0.095272695 0.055748591 0.15656748 0.073502018 -19.276074 0 50700 -19.276074 -19.276074 -0.020658518 -0.0055079753 -0.064418312 0.0079507328 -19.276074 0 50800 -19.276074 -19.276074 -0.038607762 -0.079607793 -0.022994281 -0.013221212 -19.276074 0 50900 -19.276074 -19.276074 -0.02143945 0.0038182148 -0.024101842 -0.044034723 -19.276074 0 51000 -19.276074 -19.276074 -0.0019798513 -0.0022345133 0.00103158 -0.0047366204 -19.276074 0 51100 -19.276074 -19.276074 -0.0016547412 0.0029740529 -0.0027236901 -0.0052145864 -19.276074 0 51200 -19.276074 -19.276074 -0.00028668001 -0.00023619932 0.00060297791 -0.0012268186 -19.276074 0 51300 -19.276074 -19.276074 -1.5382063e-05 -6.803799e-05 -6.3211034e-05 8.5102835e-05 -19.276074 0 51400 -19.276074 -19.276074 1.1919991e-05 -5.7517751e-05 -3.4976925e-05 0.00012825465 -19.276074 0 51500 -19.276074 -19.276074 3.7091632e-05 -1.7172637e-05 3.5296672e-05 9.315086e-05 -19.276074 0 51600 -19.276074 -19.276074 -2.0354981e-06 -3.8157284e-06 -2.5598709e-07 -2.0347787e-06 -19.276074 0 51700 -19.276074 -19.276074 -3.7990677e-08 -2.3560578e-07 2.2094079e-07 -9.9307041e-08 -19.276074 0 51800 -19.276074 -19.276074 3.667865e-09 3.9014681e-09 5.0751219e-09 2.0270052e-09 -19.276074 0 51890 -19.276074 -19.276074 5.2051706e-10 7.9897909e-10 5.0961673e-10 2.5295537e-10 -19.276074 0 Loop time of 8.73987 on 1 procs for 1382 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.276064625 -19.2760737974 -19.2760737974 Force two-norm initial, final = 0.0169779 4.66797e-12 Force max component initial, final = 0.0150529 3.35808e-12 Final line search alpha, max atom move = 1 3.35808e-12 Iterations, force evaluations = 1382 2761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4679 | 8.4679 | 8.4679 | 0.0 | 96.89 Neigh | 0.003644 | 0.003644 | 0.003644 | 0.0 | 0.04 Comm | 0.067057 | 0.067057 | 0.067057 | 0.0 | 0.77 Output | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.00 Modify | 0.0015566 | 0.0015566 | 0.0015566 | 0.0 | 0.02 Other | | 0.1994 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51890 -19.276713 -19.276713 -0.83097575 0.36640791 -0.79775082 -2.0615843 -19.276713 0 51900 -19.276715 -19.276715 0.10601976 -0.46139865 0.37693944 0.40251848 -19.276715 0 52000 -19.276716 -19.276716 -0.0038015314 -0.015143706 0.00065043282 0.0030886791 -19.276716 0 52100 -19.276716 -19.276716 0.0020894745 0.0021883899 0.0030936968 0.00098633672 -19.276716 0 52185 -19.276716 -19.276716 -0.00010749168 -5.1207332e-05 0.00012891809 -0.0004001858 -19.276716 0 Loop time of 1.87854 on 1 procs for 295 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.276713261 -19.2767161232 -19.2767161232 Force two-norm initial, final = 0.00955319 1.7843e-06 Force max component initial, final = 0.00866465 1.68195e-06 Final line search alpha, max atom move = 1 1.68195e-06 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8179 | 1.8179 | 1.8179 | 0.0 | 96.77 Neigh | 0.0022962 | 0.0022962 | 0.0022962 | 0.0 | 0.12 Comm | 0.014464 | 0.014464 | 0.014464 | 0.0 | 0.77 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.00 Modify | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.02 Other | | 0.04353 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44522 ave 44522 max 44522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44522 Ave neighs/atom = 383.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52185 -19.279016 -19.279016 -2.8732144 1.892085 -2.9177778 -7.5939504 -19.279016 0 52200 -19.279049 -19.279049 0.046071927 -0.25484378 0.32233018 0.070729382 -19.279049 0 52300 -19.279056 -19.279056 -0.12067983 -0.12588476 -0.13644222 -0.099712502 -19.279056 0 52400 -19.279056 -19.279056 -0.020111769 -0.020129323 0.011229634 -0.05143562 -19.279056 0 52500 -19.279056 -19.279056 -0.0094396456 0.037657088 -0.012424924 -0.0535511 -19.279056 0 52600 -19.279056 -19.279056 0.00056910686 -0.037667724 -0.024147161 0.063522206 -19.279056 0 52700 -19.279056 -19.279056 0.0007937609 0.00056702753 -0.00012795481 0.00194221 -19.279056 0 52800 -19.279056 -19.279056 5.2604348e-06 5.7132889e-06 5.5496533e-06 4.5183622e-06 -19.279056 0 52891 -19.279056 -19.279056 -3.9829824e-09 -2.5349758e-08 7.0525658e-09 6.3482446e-09 -19.279056 0 Loop time of 4.50842 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2790161974 -19.2790562603 -19.2790562603 Force two-norm initial, final = 0.0356105 5.41171e-09 Force max component initial, final = 0.0319159 1.04893e-09 Final line search alpha, max atom move = 0.5 5.24465e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3592 | 4.3592 | 4.3592 | 0.0 | 96.69 Neigh | 0.011288 | 0.011288 | 0.011288 | 0.0 | 0.25 Comm | 0.035017 | 0.035017 | 0.035017 | 0.0 | 0.78 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.02 Other | | 0.1019 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44523 ave 44523 max 44523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44523 Ave neighs/atom = 383.819 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52891 -19.282907 -19.282907 -4.6772705 3.4813012 -4.9920278 -12.521085 -19.282907 0 52900 -19.282983 -19.282983 -0.35979009 -0.33970304 -0.25995456 -0.47971268 -19.282983 0 53000 -19.283017 -19.283017 0.25766061 0.52995381 0.14166701 0.10136103 -19.283017 0 53100 -19.283019 -19.283019 0.070875213 0.28161469 -0.22297314 0.15398408 -19.283019 0 53200 -19.283019 -19.283019 0.14718205 0.178707 0.0814735 0.18136567 -19.283019 0 53300 -19.28302 -19.28302 0.12045948 0.080419483 0.097878802 0.18308015 -19.28302 0 53400 -19.28302 -19.28302 0.0014552287 0.015102492 0.0035735879 -0.014310394 -19.28302 0 53500 -19.28302 -19.28302 -0.002157817 0.0018720082 -0.001506402 -0.0068390572 -19.28302 0 53600 -19.28302 -19.28302 -0.0015406892 -0.0002544541 -0.00027100329 -0.0040966101 -19.28302 0 53700 -19.28302 -19.28302 -0.00048333699 -0.00044018379 -0.00049298758 -0.0005168396 -19.28302 0 53752 -19.28302 -19.28302 0.00022142272 0.00029309263 0.00026361086 0.00010756467 -19.28302 0 Loop time of 5.38347 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2829073493 -19.283020163 -19.283020163 Force two-norm initial, final = 0.0593566 1.73017e-06 Force max component initial, final = 0.0526191 1.23147e-06 Final line search alpha, max atom move = 1 1.23147e-06 Iterations, force evaluations = 861 1719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2004 | 5.2004 | 5.2004 | 0.0 | 96.60 Neigh | 0.019036 | 0.019036 | 0.019036 | 0.0 | 0.35 Comm | 0.041874 | 0.041874 | 0.041874 | 0.0 | 0.78 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.00 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.02 Other | | 0.121 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44481 ave 44481 max 44481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44481 Ave neighs/atom = 383.457 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53752 -19.288185 -19.288185 -6.2496408 4.7923486 -6.9637408 -16.57753 -19.288185 0 53800 -19.288381 -19.288381 -0.74233975 -0.64096712 -2.0546506 0.46859845 -19.288381 0 53900 -19.288388 -19.288388 -0.048538702 -0.23957021 0.17198209 -0.078027989 -19.288388 0 54000 -19.288388 -19.288388 -0.050411662 -0.17196875 -0.063529437 0.084263199 -19.288388 0 54100 -19.288389 -19.288389 0.06651758 0.020842007 0.20588381 -0.027173081 -19.288389 0 54200 -19.288389 -19.288389 -0.0052736523 -0.0084069283 -0.0074404198 2.6391021e-05 -19.288389 0 54300 -19.288389 -19.288389 0.0018092787 0.0013243001 0.0020739484 0.0020295877 -19.288389 0 54400 -19.288389 -19.288389 -0.00036244548 -0.00031744848 -0.00041770849 -0.00035217949 -19.288389 0 54500 -19.288389 -19.288389 -0.00014127135 -9.1290035e-05 -0.0002054878 -0.0001270362 -19.288389 0 54600 -19.288389 -19.288389 -7.6657234e-05 -0.00010351715 -8.1810875e-06 -0.00011827347 -19.288389 0 54630 -19.288389 -19.288389 -0.00047152523 -0.00046176619 -0.00049562086 -0.00045718864 -19.288389 0 Loop time of 5.60052 on 1 procs for 878 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2881848976 -19.2883893587 -19.2883893587 Force two-norm initial, final = 0.0793358 3.43761e-06 Force max component initial, final = 0.0696563 2.08223e-06 Final line search alpha, max atom move = 1 2.08223e-06 Iterations, force evaluations = 878 1753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4086 | 5.4086 | 5.4086 | 0.0 | 96.57 Neigh | 0.020582 | 0.020582 | 0.020582 | 0.0 | 0.37 Comm | 0.043398 | 0.043398 | 0.043398 | 0.0 | 0.77 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.02 Other | | 0.1267 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44113 ave 44113 max 44113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44113 Ave neighs/atom = 380.284 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54630 -19.294469 -19.294469 -7.3172104 6.3601283 -8.9161403 -19.395619 -19.294469 0 54700 -19.294744 -19.294744 -0.51550332 -1.539256 0.52159121 -0.52884514 -19.294744 0 54800 -19.294752 -19.294752 -0.12175851 0.33261671 -0.30400222 -0.39389001 -19.294752 0 54900 -19.294753 -19.294753 0.094800697 0.18201058 -0.021536331 0.12392784 -19.294753 0 55000 -19.294754 -19.294754 -0.21667981 -0.24734759 -0.18655873 -0.21613312 -19.294754 0 55100 -19.294755 -19.294755 -0.0027980072 5.1575994e-05 -0.0059900518 -0.0024555458 -19.294755 0 55200 -19.294755 -19.294755 0.0017675409 0.0031566688 0.0008099984 0.0013359555 -19.294755 0 55300 -19.294755 -19.294755 -7.6752402e-05 2.9689145e-05 -0.00012837045 -0.0001315759 -19.294755 0 55400 -19.294755 -19.294755 -8.5730365e-06 -1.5971406e-05 6.1568769e-06 -1.590458e-05 -19.294755 0 55437 -19.294755 -19.294755 -2.0970868e-06 -7.7890832e-06 -8.5763682e-06 1.0074191e-05 -19.294755 0 Loop time of 5.14506 on 1 procs for 807 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2944685821 -19.2947546246 -19.2947546246 Force two-norm initial, final = 0.0949027 9.90947e-08 Force max component initial, final = 0.0814822 4.23243e-08 Final line search alpha, max atom move = 0.5 2.11622e-08 Iterations, force evaluations = 807 1613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9547 | 4.9547 | 4.9547 | 0.0 | 96.30 Neigh | 0.032315 | 0.032315 | 0.032315 | 0.0 | 0.63 Comm | 0.040772 | 0.040772 | 0.040772 | 0.0 | 0.79 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.02 Other | | 0.1161 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43849 ave 43849 max 43849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43849 Ave neighs/atom = 378.009 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55437 -19.301103 -19.301103 -7.8784245 7.8925789 -10.716933 -20.81092 -19.301103 0 55500 -19.301414 -19.301414 0.19645601 1.4051963 0.75557524 -1.5714035 -19.301414 0 55600 -19.301419 -19.301419 0.2103956 0.47902947 0.19012985 -0.037972524 -19.301419 0 55700 -19.30142 -19.30142 0.075923262 0.078853378 -0.086402569 0.23531898 -19.30142 0 55800 -19.301421 -19.301421 0.018964423 -0.014735407 0.033756433 0.037872242 -19.301421 0 55900 -19.301422 -19.301422 -0.015857196 -0.04189001 0.013697932 -0.019379509 -19.301422 0 56000 -19.301422 -19.301422 -0.0016528833 0.0035021589 -0.013295376 0.004834567 -19.301422 0 56100 -19.301422 -19.301422 6.7897441e-05 -0.0003589961 0.0009856747 -0.00042298627 -19.301422 0 56200 -19.301422 -19.301422 -1.5589699e-05 -3.4436297e-05 -4.3277122e-05 3.0944322e-05 -19.301422 0 56204 -19.301422 -19.301422 -2.2587082e-05 -1.4702063e-05 -1.2712229e-05 -4.0346954e-05 -19.301422 0 Loop time of 4.79782 on 1 procs for 767 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3011027252 -19.3014218886 -19.3014218886 Force two-norm initial, final = 0.105065 2.40672e-07 Force max component initial, final = 0.087409 1.69473e-07 Final line search alpha, max atom move = 1 1.69473e-07 Iterations, force evaluations = 767 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6194 | 4.6194 | 4.6194 | 0.0 | 96.28 Neigh | 0.028739 | 0.028739 | 0.028739 | 0.0 | 0.60 Comm | 0.038933 | 0.038933 | 0.038933 | 0.0 | 0.81 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.02 Other | | 0.1098 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43657 ave 43657 max 43657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43657 Ave neighs/atom = 376.353 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56204 -19.307007 -19.307007 -6.6785727 9.6806479 -12.182068 -17.534298 -19.307007 0 56300 -19.307251 -19.307251 0.37059983 -0.48615791 1.9452507 -0.34729334 -19.307251 0 56400 -19.307252 -19.307252 -0.008530125 -0.010126246 -0.0065711008 -0.0088930277 -19.307252 0 56500 -19.307252 -19.307252 -0.00064103976 -0.0023273967 -0.005220625 0.0056249024 -19.307252 0 56600 -19.307252 -19.307252 -0.0085338137 -0.011508163 -0.00051275367 -0.013580524 -19.307252 0 56700 -19.307252 -19.307252 -0.010265628 -0.015472951 -0.0037103484 -0.011613584 -19.307252 0 56800 -19.307252 -19.307252 -0.00085063683 -0.0017388776 0.00037906173 -0.0011920946 -19.307252 0 56900 -19.307252 -19.307252 -0.0010446754 -0.0012951449 -0.00012568644 -0.0017131949 -19.307252 0 57000 -19.307252 -19.307252 0.0015590581 0.00075200496 0.0025684603 0.0013567092 -19.307252 0 57100 -19.307252 -19.307252 5.1942295e-05 0.00018157788 -0.00020961698 0.00018386599 -19.307252 0 57200 -19.307252 -19.307252 -4.8098497e-05 -0.00012330088 -7.7098284e-06 -1.3284777e-05 -19.307252 0 57212 -19.307252 -19.307252 -8.0926022e-06 -9.3298209e-06 2.2651248e-06 -1.721311e-05 -19.307252 0 Loop time of 6.41342 on 1 procs for 1008 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3070068925 -19.3072517151 -19.3072517151 Force two-norm initial, final = 0.0995026 8.54197e-08 Force max component initial, final = 0.0736298 7.2285e-08 Final line search alpha, max atom move = 1 7.2285e-08 Iterations, force evaluations = 1008 2013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.184 | 6.184 | 6.184 | 0.0 | 96.42 Neigh | 0.030002 | 0.030002 | 0.030002 | 0.0 | 0.47 Comm | 0.051356 | 0.051356 | 0.051356 | 0.0 | 0.80 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 0.02 Other | | 0.1467 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43657 ave 43657 max 43657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43657 Ave neighs/atom = 376.353 Neighbor list builds = 32 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57212 -19.310561 -19.310561 -3.8758041 11.630742 -12.931195 -10.326959 -19.310561 0 57300 -19.310655 -19.310655 -0.0041785175 -0.01612302 -0.0055966778 0.0091841456 -19.310655 0 57400 -19.310655 -19.310655 -0.040196083 -0.050089651 -0.0044967172 -0.066001881 -19.310655 0 57500 -19.310655 -19.310655 0.0089572316 0.0092013069 0.0027265822 0.014943806 -19.310655 0 57567 -19.310655 -19.310655 -1.1495215e-06 3.6201913e-06 -2.6971184e-06 -4.3716374e-06 -19.310655 0 Loop time of 2.3034 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3105611565 -19.3106554704 -19.3106554704 Force two-norm initial, final = 0.0853549 7.98191e-07 Force max component initial, final = 0.0542902 1.4949e-07 Final line search alpha, max atom move = 0.5 7.47448e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2172 | 2.2172 | 2.2172 | 0.0 | 96.26 Neigh | 0.014748 | 0.014748 | 0.014748 | 0.0 | 0.64 Comm | 0.018527 | 0.018527 | 0.018527 | 0.0 | 0.80 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.02 Other | | 0.05247 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43617 ave 43617 max 43617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43617 Ave neighs/atom = 376.009 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57567 -19.309901 -19.309901 0.88613681 13.048265 -12.722373 2.3325187 -19.309901 0 57600 -19.309919 -19.309919 -0.0058228887 -0.0029971747 -0.010391773 -0.0040797187 -19.309919 0 57700 -19.309919 -19.309919 -0.0014137858 -0.0017616582 0.0030302883 -0.0055099874 -19.309919 0 57800 -19.309919 -19.309919 -0.0013679635 -0.0017281687 -0.0017090915 -0.00066663041 -19.309919 0 57900 -19.309919 -19.309919 0.00014597825 0.00016471566 2.1634466e-05 0.00025158461 -19.309919 0 57922 -19.309919 -19.309919 -3.8706149e-08 -4.745416e-07 5.5968957e-07 -2.0126642e-07 -19.309919 0 Loop time of 2.28448 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3099009399 -19.3099194256 -19.3099194256 Force two-norm initial, final = 0.0771522 1.2306e-07 Force max component initial, final = 0.0547759 3.4191e-08 Final line search alpha, max atom move = 0.5 1.70955e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2101 | 2.2101 | 2.2101 | 0.0 | 96.74 Neigh | 0.003341 | 0.003341 | 0.003341 | 0.0 | 0.15 Comm | 0.017805 | 0.017805 | 0.017805 | 0.0 | 0.78 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.02 Other | | 0.05277 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43654 ave 43654 max 43654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43654 Ave neighs/atom = 376.328 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57922 -19.303667 -19.303667 7.3027575 13.610218 -11.305607 19.603662 -19.303667 0 58000 -19.303945 -19.303945 0.020192117 -0.14607817 0.21456293 -0.007908412 -19.303945 0 58100 -19.303946 -19.303946 0.040219526 0.086446411 -0.039346141 0.073558307 -19.303946 0 58200 -19.303947 -19.303947 -0.036238267 -0.015011132 -0.0080763012 -0.085627369 -19.303947 0 58300 -19.303947 -19.303947 -0.035132983 -0.071738872 0.0090470605 -0.042707137 -19.303947 0 58400 -19.303947 -19.303947 -0.0022539868 -0.00051151182 -0.0043314251 -0.0019190233 -19.303947 0 58500 -19.303947 -19.303947 -0.00043344349 -0.00082037044 -0.00041136254 -6.8597493e-05 -19.303947 0 58600 -19.303947 -19.303947 -0.00041691669 0.00010508428 -0.00067297755 -0.00068285679 -19.303947 0 58700 -19.303947 -19.303947 -1.5036658e-05 -1.5151576e-05 -1.8201686e-05 -1.1756711e-05 -19.303947 0 58800 -19.303947 -19.303947 -1.508337e-06 -1.7136168e-06 -2.7208907e-06 -9.0503608e-08 -19.303947 0 58900 -19.303947 -19.303947 -5.5421483e-09 -1.3206469e-08 -3.1224446e-08 2.780447e-08 -19.303947 0 59000 -19.303947 -19.303947 1.9723013e-08 4.7005228e-08 4.4263883e-08 -3.2100071e-08 -19.303947 0 59100 -19.303947 -19.303947 3.7137206e-09 2.3955256e-09 1.6604629e-09 7.0851732e-09 -19.303947 0 59178 -19.303947 -19.303947 5.3498968e-11 -3.9128578e-10 -5.0085754e-10 1.0526402e-09 -19.303947 0 Loop time of 7.85927 on 1 procs for 1256 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3036670285 -19.3039467695 -19.3039467695 Force two-norm initial, final = 0.112061 5.57922e-12 Force max component initial, final = 0.0822969 4.41874e-12 Final line search alpha, max atom move = 1 4.41874e-12 Iterations, force evaluations = 1256 2509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5933 | 7.5933 | 7.5933 | 0.0 | 96.62 Neigh | 0.022116 | 0.022116 | 0.022116 | 0.0 | 0.28 Comm | 0.061748 | 0.061748 | 0.061748 | 0.0 | 0.79 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.00 Modify | 0.001411 | 0.001411 | 0.001411 | 0.0 | 0.02 Other | | 0.1804 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43614 ave 43614 max 43614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43614 Ave neighs/atom = 375.983 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59178 -19.291998 -19.291998 13.920397 12.661953 -9.0012651 38.100503 -19.291998 0 59200 -19.292823 -19.292823 0.12934212 0.43296016 -0.58619845 0.54126465 -19.292823 0 59300 -19.292953 -19.292953 -0.024991135 -0.018052063 -0.035711251 -0.021210089 -19.292953 0 59400 -19.292954 -19.292954 0.088316236 0.073259031 0.086105652 0.10558403 -19.292954 0 59500 -19.292955 -19.292955 -0.072417748 -0.057836738 -0.07234134 -0.087075167 -19.292955 0 59600 -19.292955 -19.292955 0.0066131574 0.0078636412 0.005618319 0.006357512 -19.292955 0 59700 -19.292955 -19.292955 0.0027414603 0.0037125099 0.0022470255 0.0022648456 -19.292955 0 59800 -19.292955 -19.292955 0.00093685852 0.0023075423 0.00050219461 8.3866795e-07 -19.292955 0 59900 -19.292955 -19.292955 0.0027715583 -0.00053529102 0.0050353968 0.0038145691 -19.292955 0 59939 -19.292955 -19.292955 0.00050419373 0.0014875514 0.00073388143 -0.00070885162 -19.292955 0 Loop time of 4.7663 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2919980236 -19.2929549896 -19.2929549896 Force two-norm initial, final = 0.175631 8.32226e-06 Force max component initial, final = 0.159978 6.24777e-06 Final line search alpha, max atom move = 1 6.24777e-06 Iterations, force evaluations = 761 1521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5828 | 4.5828 | 4.5828 | 0.0 | 96.15 Neigh | 0.035515 | 0.035515 | 0.035515 | 0.0 | 0.75 Comm | 0.03865 | 0.03865 | 0.03865 | 0.0 | 0.81 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.00 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.02 Other | | 0.1083 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43566 ave 43566 max 43566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43566 Ave neighs/atom = 375.569 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59939 -19.276639 -19.276639 19.267686 10.326029 -6.3884954 53.865526 -19.276639 0 60000 -19.278358 -19.278358 0.084552365 2.399568 -0.33282374 -1.8130872 -19.278358 0 60100 -19.2784 -19.2784 -0.075469281 -0.0064028939 -0.044416935 -0.17558801 -19.2784 0 60200 -19.278401 -19.278401 -0.10035318 -0.2479297 -0.054057718 0.00092789159 -19.278401 0 60300 -19.278402 -19.278402 0.037699409 -0.3023821 0.72202801 -0.30654768 -19.278402 0 60400 -19.278403 -19.278403 0.0013960864 0.0053228587 -0.00041724335 -0.00071735616 -19.278403 0 60500 -19.278403 -19.278403 0.0019314857 0.0020146099 0.0035137117 0.00026613568 -19.278403 0 60529 -19.278403 -19.278403 0.0017440671 0.00093000416 0.0026169221 0.001685275 -19.278403 0 Loop time of 3.87758 on 1 procs for 590 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2766385429 -19.2784025652 -19.2784025652 Force two-norm initial, final = 0.236017 1.48755e-05 Force max component initial, final = 0.226254 1.09986e-05 Final line search alpha, max atom move = 1 1.09986e-05 Iterations, force evaluations = 590 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.71 | 3.71 | 3.71 | 0.0 | 95.68 Neigh | 0.046665 | 0.046665 | 0.046665 | 0.0 | 1.20 Comm | 0.032518 | 0.032518 | 0.032518 | 0.0 | 0.84 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.02 Other | | 0.08745 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43566 ave 43566 max 43566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43566 Ave neighs/atom = 375.569 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60529 -19.259872 -19.259872 21.807315 7.1539654 -4.1584049 62.426386 -19.259872 0 60600 -19.262116 -19.262116 0.65659713 -0.030136851 1.6187214 0.38120686 -19.262116 0 60700 -19.262158 -19.262158 -0.20936431 0.056409621 -0.81906317 0.13456061 -19.262158 0 60800 -19.262159 -19.262159 0.059761549 0.048498187 0.11844769 0.012338766 -19.262159 0 60900 -19.262159 -19.262159 -0.0073925354 -0.0089849081 -0.0056544238 -0.0075382744 -19.262159 0 61000 -19.262159 -19.262159 -0.0079052685 -0.0073228839 -0.0072075166 -0.0091854051 -19.262159 0 61100 -19.262159 -19.262159 -0.0025861183 -0.0029789899 0.0072957204 -0.012075085 -19.262159 0 61200 -19.262159 -19.262159 0.0062232725 0.01341412 0.0076574917 -0.002401794 -19.262159 0 61300 -19.262159 -19.262159 -0.00033475535 -6.5604222e-05 -0.00054467539 -0.00039398644 -19.262159 0 61400 -19.262159 -19.262159 0.0013966571 0.002599227 0.00040586922 0.0011848752 -19.262159 0 61461 -19.262159 -19.262159 -0.00035570213 6.6866725e-07 -0.00086238281 -0.00020539224 -19.262159 0 Loop time of 5.9062 on 1 procs for 932 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2598717456 -19.262159275 -19.262159275 Force two-norm initial, final = 0.269393 3.74498e-06 Force max component initial, final = 0.262346 3.62637e-06 Final line search alpha, max atom move = 1 3.62637e-06 Iterations, force evaluations = 932 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6641 | 5.6641 | 5.6641 | 0.0 | 95.90 Neigh | 0.059343 | 0.059343 | 0.059343 | 0.0 | 1.00 Comm | 0.048433 | 0.048433 | 0.048433 | 0.0 | 0.82 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.02 Other | | 0.1331 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43770 ave 43770 max 43770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43770 Ave neighs/atom = 377.328 Neighbor list builds = 64 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61461 -19.243397 -19.243397 22.59102 4.270552 -2.377981 65.880489 -19.243397 0 61500 -19.245668 -19.245668 -0.61989505 0.029629375 -0.91090782 -0.9784067 -19.245668 0 61600 -19.245819 -19.245819 -0.33597134 -0.46398885 -0.38502597 -0.1588992 -19.245819 0 61700 -19.245822 -19.245822 -0.095233324 0.093762602 -0.22128204 -0.15818053 -19.245822 0 61800 -19.245823 -19.245823 -0.01296039 -0.026032616 -0.0075732335 -0.0052753195 -19.245823 0 61900 -19.245823 -19.245823 0.0005429257 0.0002233758 0.0019255096 -0.00052010826 -19.245823 0 62000 -19.245823 -19.245823 0.0019570307 0.0027925799 0.0009469245 0.0021315878 -19.245823 0 62100 -19.245823 -19.245823 -0.00062537508 -0.0021454942 -0.0023791543 0.0026485233 -19.245823 0 62167 -19.245823 -19.245823 -1.4930114e-07 -2.7984678e-06 6.7361571e-06 -4.3855927e-06 -19.245823 0 Loop time of 4.49444 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.243397427 -19.245822952 -19.245822952 Force two-norm initial, final = 0.282591 7.25232e-07 Force max component initial, final = 0.277027 1.72027e-07 Final line search alpha, max atom move = 0.5 8.60136e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2714 | 4.2714 | 4.2714 | 0.0 | 95.04 Neigh | 0.080239 | 0.080239 | 0.080239 | 0.0 | 1.79 Comm | 0.039665 | 0.039665 | 0.039665 | 0.0 | 0.88 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.02 Other | | 0.1022 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62167 -19.228158 -19.228158 21.146681 1.2510843 -1.2487932 63.437753 -19.228158 0 62200 -19.230175 -19.230175 -5.7802587 -10.654366 -0.28854603 -6.397864 -19.230175 0 62300 -19.230367 -19.230367 0.79287837 1.4902446 1.3575442 -0.46915367 -19.230367 0 62400 -19.230396 -19.230396 0.025209696 0.13600001 -0.12142285 0.061051926 -19.230396 0 62500 -19.230397 -19.230397 -0.017460118 0.20498151 -0.123209 -0.13415286 -19.230397 0 62600 -19.230398 -19.230398 0.021133476 -0.012872991 -0.020825219 0.097098636 -19.230398 0 62700 -19.230398 -19.230398 0.0065744154 0.016483796 0.01769404 -0.014454589 -19.230398 0 62800 -19.230398 -19.230398 -0.041738501 -0.048251602 -0.051632199 -0.025331701 -19.230398 0 62900 -19.230398 -19.230398 5.8284042e-05 -0.0043903771 0.0035530572 0.001012172 -19.230398 0 63000 -19.230398 -19.230398 -0.0018090354 -0.0015088931 -0.00092171253 -0.0029965006 -19.230398 0 63100 -19.230398 -19.230398 -0.00022322643 -0.00026493428 -0.00019849327 -0.00020625174 -19.230398 0 63200 -19.230398 -19.230398 -1.919248e-05 -3.3582997e-05 -2.0655765e-05 -3.3386774e-06 -19.230398 0 63300 -19.230398 -19.230398 1.4041648e-06 2.1402086e-06 1.8402213e-06 2.3206445e-07 -19.230398 0 63358 -19.230398 -19.230398 -1.2479975e-06 -1.8538123e-06 -1.2070182e-06 -6.8316213e-07 -19.230398 0 Loop time of 7.45715 on 1 procs for 1191 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2281584362 -19.2303977127 -19.2303977127 Force two-norm initial, final = 0.271593 9.79209e-09 Force max component initial, final = 0.266926 7.80611e-09 Final line search alpha, max atom move = 1 7.80611e-09 Iterations, force evaluations = 1191 2377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1359 | 7.1359 | 7.1359 | 0.0 | 95.69 Neigh | 0.086452 | 0.086452 | 0.086452 | 0.0 | 1.16 Comm | 0.063249 | 0.063249 | 0.063249 | 0.0 | 0.85 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.0013022 | 0.0013022 | 0.0013022 | 0.0 | 0.02 Other | | 0.17 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63358 -19.214532 -19.214532 19.35717 -0.24797268 -0.62037882 58.93986 -19.214532 0 63400 -19.216332 -19.216332 -1.3302067 -3.441061 0.076957441 -0.62651666 -19.216332 0 63500 -19.216436 -19.216436 -0.11601341 -1.4380571 0.2704238 0.81959307 -19.216436 0 63600 -19.216443 -19.216443 0.024706204 0.025256817 0.032258694 0.016603101 -19.216443 0 63700 -19.216444 -19.216444 -0.00040078856 0.023866452 0.015568958 -0.040637776 -19.216444 0 63800 -19.216444 -19.216444 -0.001847787 -0.0031184724 -0.0045996185 0.0021747299 -19.216444 0 63803 -19.216444 -19.216444 -0.0010890415 -0.0015360959 -0.0010533434 -0.00067768506 -19.216444 0 Loop time of 2.81906 on 1 procs for 445 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2145318173 -19.2164435262 -19.2164435262 Force two-norm initial, final = 0.252265 1.02419e-05 Force max component initial, final = 0.248157 6.47203e-06 Final line search alpha, max atom move = 1 6.47203e-06 Iterations, force evaluations = 445 885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.658 | 2.658 | 2.658 | 0.0 | 94.29 Neigh | 0.070385 | 0.070385 | 0.070385 | 0.0 | 2.50 Comm | 0.026225 | 0.026225 | 0.026225 | 0.0 | 0.93 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.00 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.02 Other | | 0.06382 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63803 -19.202662 -19.202662 17.235802 -1.3019232 -0.25662621 53.265955 -19.202662 0 63900 -19.204171 -19.204171 -0.96539148 0.31186263 -1.4604573 -1.7475798 -19.204171 0 64000 -19.204201 -19.204201 -0.0036606376 0.01072777 -0.0047184926 -0.01699119 -19.204201 0 64100 -19.204202 -19.204202 -0.019424232 0.052092331 -0.1160438 0.005678774 -19.204202 0 64200 -19.204202 -19.204202 0.0025182789 -0.0045015549 0.014484189 -0.002427797 -19.204202 0 64300 -19.204202 -19.204202 0.00054890775 0.00088392829 -0.00041946255 0.0011822575 -19.204202 0 64325 -19.204202 -19.204202 -5.392735e-05 -4.357207e-06 -5.3150693e-05 -0.00010427415 -19.204202 0 Loop time of 3.30742 on 1 procs for 522 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2026620126 -19.204201902 -19.204201902 Force two-norm initial, final = 0.227999 9.95854e-07 Force max component initial, final = 0.224404 4.39288e-07 Final line search alpha, max atom move = 1 4.39288e-07 Iterations, force evaluations = 522 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.136 | 3.136 | 3.136 | 0.0 | 94.82 Neigh | 0.066153 | 0.066153 | 0.066153 | 0.0 | 2.00 Comm | 0.029672 | 0.029672 | 0.029672 | 0.0 | 0.90 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.02 Other | | 0.07497 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64325 -19.192543 -19.192543 14.769397 -1.8277823 -0.03055806 46.166532 -19.192543 0 64400 -19.19369 -19.19369 2.297414 2.8938854 0.13676203 3.8615946 -19.19369 0 64500 -19.193712 -19.193712 -0.22106474 -0.63405056 -0.13472104 0.10557738 -19.193712 0 64600 -19.193713 -19.193713 0.022311289 0.010343642 -0.0090238829 0.065614107 -19.193713 0 64700 -19.193713 -19.193713 0.0015310059 0.011453261 -0.0091112558 0.0022510129 -19.193713 0 64800 -19.193713 -19.193713 1.9319964e-05 6.6083351e-05 -3.2330832e-05 2.4207373e-05 -19.193713 0 64900 -19.193713 -19.193713 9.267553e-06 1.4159372e-05 2.7191005e-06 1.0924187e-05 -19.193713 0 65000 -19.193713 -19.193713 -2.5651448e-09 -6.0182541e-07 6.4807817e-07 -5.3948195e-08 -19.193713 0 65100 -19.193713 -19.193713 -9.1229459e-10 1.7214195e-09 1.8752749e-09 -6.3335781e-09 -19.193713 0 65180 -19.193713 -19.193713 1.3200414e-09 2.9122109e-09 3.3858515e-09 -2.3379382e-09 -19.193713 0 Loop time of 5.42465 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1925432907 -19.1937129918 -19.1937129918 Force two-norm initial, final = 0.197748 2.15505e-11 Force max component initial, final = 0.194603 1.42786e-11 Final line search alpha, max atom move = 1 1.42786e-11 Iterations, force evaluations = 855 1705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2105 | 5.2105 | 5.2105 | 0.0 | 96.05 Neigh | 0.044081 | 0.044081 | 0.044081 | 0.0 | 0.81 Comm | 0.044829 | 0.044829 | 0.044829 | 0.0 | 0.83 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.02 Other | | 0.124 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65180 -19.184071 -19.184071 12.309565 -2.2239512 0.18380623 38.968839 -19.184071 0 65200 -19.184788 -19.184788 -1.4326024 -4.2786325 3.810246 -3.8294208 -19.184788 0 65300 -19.184914 -19.184914 0.012624432 -0.010029275 -0.030614795 0.078517366 -19.184914 0 65400 -19.184915 -19.184915 0.086583115 0.09491343 0.11201369 0.05282222 -19.184915 0 65500 -19.184916 -19.184916 -0.019348399 -0.0084293462 -0.052655937 0.0030400876 -19.184916 0 65600 -19.184916 -19.184916 0.0017087178 0.0067023726 -0.0018690716 0.0002928524 -19.184916 0 65700 -19.184916 -19.184916 0.0047792313 0.015682093 -0.012087272 0.010742873 -19.184916 0 65800 -19.184916 -19.184916 0.0029435539 0.0067720172 -0.0011157344 0.003174379 -19.184916 0 65900 -19.184916 -19.184916 0.00069580949 0.00075138583 0.0023775716 -0.001041529 -19.184916 0 66000 -19.184916 -19.184916 0.00018569871 0.00026595405 -4.675033e-05 0.00033789241 -19.184916 0 66100 -19.184916 -19.184916 -1.06488e-05 1.159643e-05 7.1351096e-05 -0.00011489393 -19.184916 0 66200 -19.184916 -19.184916 2.7843902e-05 -5.2127761e-05 9.1766014e-05 4.3893451e-05 -19.184916 0 66237 -19.184916 -19.184916 3.0669626e-10 -2.6071472e-07 4.4847877e-07 -1.8684396e-07 -19.184916 0 Loop time of 6.49845 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1840713393 -19.1849159496 -19.1849159496 Force two-norm initial, final = 0.167093 1.08588e-08 Force max component initial, final = 0.164345 2.11775e-09 Final line search alpha, max atom move = 0.5 1.05887e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2677 | 6.2677 | 6.2677 | 0.0 | 96.45 Neigh | 0.030434 | 0.030434 | 0.030434 | 0.0 | 0.47 Comm | 0.05144 | 0.05144 | 0.05144 | 0.0 | 0.79 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.02 Other | | 0.1475 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66237 -19.177152 -19.177152 9.8796855 -2.3570244 0.038146517 31.957934 -19.177152 0 66300 -19.177709 -19.177709 -1.5271155 -0.84655721 -2.0514753 -1.6833141 -19.177709 0 66400 -19.177727 -19.177727 0.42365197 0.46919558 0.58949434 0.21226601 -19.177727 0 66500 -19.177728 -19.177728 -0.093822587 -0.13180521 -0.0094217057 -0.14024084 -19.177728 0 66600 -19.177728 -19.177728 0.0004316752 -2.1600753e-06 0.0015251613 -0.00022797558 -19.177728 0 66700 -19.177728 -19.177728 0.00032555759 7.2553803e-05 0.00024438632 0.00065973264 -19.177728 0 66800 -19.177728 -19.177728 3.5809944e-05 -7.7096528e-05 -5.4138406e-06 0.0001899402 -19.177728 0 66900 -19.177728 -19.177728 -0.00016519279 -0.00014056977 -5.7254324e-05 -0.00029775429 -19.177728 0 66943 -19.177728 -19.177728 -4.2163651e-07 1.9423287e-06 -2.8440907e-06 -3.6314747e-07 -19.177728 0 Loop time of 4.44571 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.177152448 -19.1777278669 -19.1777278669 Force two-norm initial, final = 0.137196 1.76297e-07 Force max component initial, final = 0.134836 3.24562e-08 Final line search alpha, max atom move = 0.5 1.62281e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.284 | 4.284 | 4.284 | 0.0 | 96.36 Neigh | 0.024202 | 0.024202 | 0.024202 | 0.0 | 0.54 Comm | 0.035321 | 0.035321 | 0.035321 | 0.0 | 0.79 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.02 Other | | 0.1012 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66943 -19.171706 -19.171706 7.6814571 -2.2346179 0.1001288 25.17886 -19.171706 0 67000 -19.172056 -19.172056 0.61621698 0.41682745 1.1418845 0.28993898 -19.172056 0 67100 -19.172069 -19.172069 0.0085488568 0.060492003 0.00083680786 -0.03568224 -19.172069 0 67200 -19.172069 -19.172069 0.005706069 0.032488027 -0.012280035 -0.0030897847 -19.172069 0 67300 -19.172069 -19.172069 0.010225197 0.033340179 -0.010217539 0.0075529507 -19.172069 0 67400 -19.172069 -19.172069 -3.4047286e-05 1.6783486e-06 -0.00012840125 2.4581042e-05 -19.172069 0 67480 -19.172069 -19.172069 -0.00028717326 -0.00032091797 -0.00043458128 -0.00010602054 -19.172069 0 Loop time of 3.39901 on 1 procs for 537 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1717063099 -19.1720690956 -19.1720690956 Force two-norm initial, final = 0.108239 2.33312e-06 Force max component initial, final = 0.106273 1.83471e-06 Final line search alpha, max atom move = 1 1.83471e-06 Iterations, force evaluations = 537 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2633 | 3.2633 | 3.2633 | 0.0 | 96.01 Neigh | 0.030465 | 0.030465 | 0.030465 | 0.0 | 0.90 Comm | 0.02766 | 0.02766 | 0.02766 | 0.0 | 0.81 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.02 Other | | 0.07687 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67480 -19.167646 -19.167646 5.7961299 -1.5208399 0.093648747 18.815581 -19.167646 0 67500 -19.167827 -19.167827 -2.2344757 -4.9219729 0.096055801 -1.8775099 -19.167827 0 67600 -19.167851 -19.167851 0.03342008 0.045665179 -0.01533281 0.069927873 -19.167851 0 67700 -19.167851 -19.167851 -0.0081917658 -0.015985681 0.036069592 -0.044659208 -19.167851 0 67800 -19.167851 -19.167851 0.0482586 0.049382221 -0.014322635 0.10971621 -19.167851 0 67900 -19.167851 -19.167851 0.0058015347 0.0073173312 0.009784035 0.00030323792 -19.167851 0 68000 -19.167851 -19.167851 -0.00048072757 -0.00022249533 0.00029202268 -0.0015117101 -19.167851 0 68100 -19.167851 -19.167851 -1.8777724e-05 0.00022586867 8.1090592e-05 -0.00036329244 -19.167851 0 68200 -19.167851 -19.167851 0.00089382226 0.002171131 -0.00040559257 0.00091592839 -19.167851 0 68300 -19.167851 -19.167851 -2.7570122e-05 9.1317987e-06 -9.7973107e-05 6.1309427e-06 -19.167851 0 68320 -19.167851 -19.167851 -2.0431987e-05 1.704076e-07 -4.0062221e-05 -2.1404149e-05 -19.167851 0 Loop time of 5.27584 on 1 procs for 840 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1676462533 -19.1678509824 -19.1678509824 Force two-norm initial, final = 0.0808325 2.05738e-07 Force max component initial, final = 0.079438 1.69174e-07 Final line search alpha, max atom move = 1 1.69174e-07 Iterations, force evaluations = 840 1677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0953 | 5.0953 | 5.0953 | 0.0 | 96.58 Neigh | 0.018769 | 0.018769 | 0.018769 | 0.0 | 0.36 Comm | 0.041094 | 0.041094 | 0.041094 | 0.0 | 0.78 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.02 Other | | 0.1196 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68320 -19.164921 -19.164921 3.8280685 -1.0883599 0.13038693 12.442178 -19.164921 0 68400 -19.165013 -19.165013 -0.15352284 -0.27344187 -0.50898316 0.3218565 -19.165013 0 68500 -19.165014 -19.165014 0.02136237 0.016458546 0.024604052 0.023024513 -19.165014 0 68600 -19.165014 -19.165014 -0.0036844522 -0.010083195 -0.0098901523 0.0089199906 -19.165014 0 68682 -19.165014 -19.165014 -4.4676127e-06 6.2299282e-06 -2.2765627e-05 3.1328612e-06 -19.165014 0 Loop time of 2.2585 on 1 procs for 362 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1649211304 -19.1650136133 -19.1650136133 Force two-norm initial, final = 0.0535046 1.08693e-06 Force max component initial, final = 0.0525416 3.24564e-07 Final line search alpha, max atom move = 1 3.24564e-07 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1792 | 2.1792 | 2.1792 | 0.0 | 96.49 Neigh | 0.0084083 | 0.0084083 | 0.0084083 | 0.0 | 0.37 Comm | 0.018304 | 0.018304 | 0.018304 | 0.0 | 0.81 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.02 Other | | 0.05211 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68682 -19.163491 -19.163491 1.9099754 -0.7311066 0.02638223 6.4346506 -19.163491 0 68700 -19.163513 -19.163513 -0.13986864 0.051789995 0.084071903 -0.55546781 -19.163513 0 68800 -19.163517 -19.163517 0.062872967 0.15107872 -0.010354868 0.047895051 -19.163517 0 68900 -19.163517 -19.163517 -0.025965619 -0.014078662 -0.03131931 -0.032498886 -19.163517 0 69000 -19.163517 -19.163517 0.0066169354 0.010259577 0.01028503 -0.0006938017 -19.163517 0 69100 -19.163517 -19.163517 -0.0036162232 -0.0045973446 -0.002323263 -0.003928062 -19.163517 0 69200 -19.163517 -19.163517 6.3271765e-05 6.3386351e-05 0.00011284834 1.3580603e-05 -19.163517 0 69211 -19.163517 -19.163517 -0.00019873725 -0.00012684156 -0.00028166986 -0.00018770034 -19.163517 0 Loop time of 3.33298 on 1 procs for 529 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1634911636 -19.1635168745 -19.1635168745 Force two-norm initial, final = 0.0277499 1.52817e-06 Force max component initial, final = 0.0271767 1.18972e-06 Final line search alpha, max atom move = 1 1.18972e-06 Iterations, force evaluations = 529 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2233 | 3.2233 | 3.2233 | 0.0 | 96.71 Neigh | 0.0059469 | 0.0059469 | 0.0059469 | 0.0 | 0.18 Comm | 0.026173 | 0.026173 | 0.026173 | 0.0 | 0.79 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.02 Other | | 0.07685 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69211 -19.163332 -19.163332 0.17361067 -0.0094367253 -0.23054875 0.76081749 -19.163332 0 69300 -19.163333 -19.163333 0.023636284 0.032902785 0.011843326 0.026162743 -19.163333 0 69400 -19.163333 -19.163333 0.00084370104 0.00062736262 0.00086683193 0.0010369086 -19.163333 0 69500 -19.163333 -19.163333 2.7032259e-05 6.1398464e-05 -0.00024144403 0.00026114234 -19.163333 0 69600 -19.163333 -19.163333 -3.4151085e-06 -3.8260856e-06 -2.6180803e-06 -3.8011596e-06 -19.163333 0 69700 -19.163333 -19.163333 -8.2140231e-07 3.7244605e-07 8.0436937e-07 -3.6410223e-06 -19.163333 0 69800 -19.163333 -19.163333 6.4340049e-07 -2.497168e-07 -2.9420983e-07 2.4741281e-06 -19.163333 0 69881 -19.163333 -19.163333 -5.7669561e-08 7.9204023e-08 1.6657273e-07 -4.1878543e-07 -19.163333 0 Loop time of 4.22528 on 1 procs for 670 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1633321872 -19.163332564 -19.163332564 Force two-norm initial, final = 0.00340593 2.07234e-09 Force max component initial, final = 0.00321357 1.76888e-09 Final line search alpha, max atom move = 1 1.76888e-09 Iterations, force evaluations = 670 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0948 | 4.0948 | 4.0948 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032604 | 0.032604 | 0.032604 | 0.0 | 0.77 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.02 Other | | 0.09701 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69881 -19.164433 -19.164433 -1.4720407 0.41799987 -0.023324762 -4.8107973 -19.164433 0 69900 -19.164445 -19.164445 -0.22588744 -0.33893659 -0.34583856 0.007112836 -19.164445 0 70000 -19.164447 -19.164447 0.026729188 0.044376841 0.041075803 -0.0052650809 -19.164447 0 70100 -19.164447 -19.164447 0.0094613311 -0.0031316821 -0.0067976026 0.038313278 -19.164447 0 70200 -19.164447 -19.164447 -0.0081554858 -0.009330436 -0.0091139763 -0.0060220452 -19.164447 0 70300 -19.164447 -19.164447 -0.0033747509 -0.0050446008 -0.0031495377 -0.0019301141 -19.164447 0 70400 -19.164447 -19.164447 -0.00096681501 0.0014417309 0.00017425787 -0.0045164339 -19.164447 0 70500 -19.164447 -19.164447 0.00020127456 0.00034963647 0.00013769334 0.00011649388 -19.164447 0 70600 -19.164447 -19.164447 -9.3115277e-05 -6.9160075e-05 -5.4898924e-05 -0.00015528683 -19.164447 0 70700 -19.164447 -19.164447 -2.9315883e-05 4.8338954e-06 -5.1754947e-05 -4.1026597e-05 -19.164447 0 70711 -19.164447 -19.164447 6.6102419e-05 3.497903e-05 -2.2442535e-06 0.00016557248 -19.164447 0 Loop time of 5.20387 on 1 procs for 830 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1644327885 -19.1644471324 -19.1644471324 Force two-norm initial, final = 0.0206812 7.60784e-07 Force max component initial, final = 0.0203202 6.99355e-07 Final line search alpha, max atom move = 1 6.99355e-07 Iterations, force evaluations = 830 1657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0361 | 5.0361 | 5.0361 | 0.0 | 96.78 Neigh | 0.0051162 | 0.0051162 | 0.0051162 | 0.0 | 0.10 Comm | 0.040655 | 0.040655 | 0.040655 | 0.0 | 0.78 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.00 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.02 Other | | 0.1208 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70711 -19.166819 -19.166819 -3.0918285 0.96700765 -0.098501108 -10.143992 -19.166819 0 70800 -19.166884 -19.166884 0.01630502 -0.1851224 0.094362979 0.13967448 -19.166884 0 70900 -19.166885 -19.166885 -0.0049883733 0.020559491 -0.049646273 0.014121662 -19.166885 0 71000 -19.166885 -19.166885 0.0052894025 0.015894072 -0.0032884975 0.0032626331 -19.166885 0 71100 -19.166885 -19.166885 -0.0017575453 -0.00049219565 -0.0022441368 -0.0025363035 -19.166885 0 71200 -19.166885 -19.166885 -0.00041626468 0.0011361733 -0.0005954771 -0.0017894902 -19.166885 0 71300 -19.166885 -19.166885 -3.7440935e-06 -1.2359423e-06 3.3302823e-06 -1.3326621e-05 -19.166885 0 71400 -19.166885 -19.166885 -1.4561686e-05 2.7501068e-05 -4.834968e-06 -6.6351157e-05 -19.166885 0 71417 -19.166885 -19.166885 7.0433017e-10 4.864855e-08 -2.5652115e-08 -2.0883445e-08 -19.166885 0 Loop time of 4.3218 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1668186651 -19.1668853533 -19.1668853533 Force two-norm initial, final = 0.0436604 1.51976e-08 Force max component initial, final = 0.0428443 2.9323e-09 Final line search alpha, max atom move = 0.5 1.46615e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1783 | 4.1783 | 4.1783 | 0.0 | 96.68 Neigh | 0.010216 | 0.010216 | 0.010216 | 0.0 | 0.24 Comm | 0.033742 | 0.033742 | 0.033742 | 0.0 | 0.78 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.02 Other | | 0.09856 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71417 -19.17054 -19.17054 -4.7798991 1.3893989 -0.11928604 -15.60981 -19.17054 0 71500 -19.170698 -19.170698 -0.059161065 -0.10311514 -0.026831871 -0.047536188 -19.170698 0 71600 -19.170698 -19.170698 -0.022208601 -0.071960838 -0.01170068 0.017035715 -19.170698 0 71700 -19.170699 -19.170699 0.026864847 0.021685804 0.018011549 0.040897187 -19.170699 0 71800 -19.170699 -19.170699 0.00091954903 0.0012392871 0.0014018697 0.00011749029 -19.170699 0 71900 -19.170699 -19.170699 -0.0018622269 -0.0017480268 -0.0067378309 0.002899177 -19.170699 0 72000 -19.170699 -19.170699 0.00053384493 0.00041728203 0.0012230865 -3.8833687e-05 -19.170699 0 72100 -19.170699 -19.170699 -0.00038536952 -0.0002927362 -0.00052730559 -0.00033606678 -19.170699 0 72123 -19.170699 -19.170699 -4.054805e-07 -1.4074334e-05 1.2946327e-05 -8.8435062e-08 -19.170699 0 Loop time of 4.46517 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1705401623 -19.1706987178 -19.1706987178 Force two-norm initial, final = 0.0671259 5.82531e-07 Force max component initial, final = 0.0659211 1.5362e-07 Final line search alpha, max atom move = 0.5 7.68098e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2996 | 4.2996 | 4.2996 | 0.0 | 96.29 Neigh | 0.025944 | 0.025944 | 0.025944 | 0.0 | 0.58 Comm | 0.035733 | 0.035733 | 0.035733 | 0.0 | 0.80 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.02 Other | | 0.1028 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72123 -19.175639 -19.175639 -6.5746942 1.5309648 -0.17568075 -21.079367 -19.175639 0 72200 -19.175917 -19.175917 0.45335656 1.3048993 0.018707728 0.036462668 -19.175917 0 72300 -19.175925 -19.175925 -0.3828089 -0.053323856 0.048405143 -1.143508 -19.175925 0 72400 -19.175929 -19.175929 0.15992938 0.35810344 0.041637326 0.080047375 -19.175929 0 72500 -19.175931 -19.175931 0.0077103826 -0.0019763537 0.01904257 0.006064931 -19.175931 0 72600 -19.175932 -19.175932 -0.015975249 -0.024666585 -0.021529071 -0.0017300898 -19.175932 0 72700 -19.175932 -19.175932 -0.011896047 -0.01161344 -0.017337314 -0.0067373861 -19.175932 0 72800 -19.175932 -19.175932 -0.0071413729 -0.0044700901 -0.0049470062 -0.012007022 -19.175932 0 72836 -19.175932 -19.175932 1.3581121e-06 -1.3262339e-05 -1.2879471e-05 3.0216147e-05 -19.175932 0 Loop time of 4.45644 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1756394682 -19.1759316758 -19.1759316758 Force two-norm initial, final = 0.0905078 2.26765e-07 Force max component initial, final = 0.0890016 1.27578e-07 Final line search alpha, max atom move = 0.5 6.3789e-08 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2826 | 4.2826 | 4.2826 | 0.0 | 96.10 Neigh | 0.034837 | 0.034837 | 0.034837 | 0.0 | 0.78 Comm | 0.036546 | 0.036546 | 0.036546 | 0.0 | 0.82 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.02 Other | | 0.1014 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72836 -19.182194 -19.182194 -8.1238129 1.9097766 0.013047125 -26.294262 -19.182194 0 72900 -19.182643 -19.182643 -1.8170193 0.20697393 -4.3158633 -1.3421687 -19.182643 0 73000 -19.182659 -19.182659 0.062226843 0.046598815 0.21997514 -0.079893423 -19.182659 0 73100 -19.18266 -19.18266 0.0079144861 0.012667827 0.004005976 0.0070696549 -19.18266 0 73200 -19.18266 -19.18266 -9.709192e-05 0.00069345478 -0.00083098095 -0.00015374958 -19.18266 0 73300 -19.18266 -19.18266 0.00047450601 0.00046728124 0.00068352587 0.00027271093 -19.18266 0 73400 -19.18266 -19.18266 -2.0693643e-07 -8.7645756e-06 1.413738e-05 -5.9936133e-06 -19.18266 0 73500 -19.18266 -19.18266 -5.4402e-06 -9.9748839e-06 -2.6469734e-06 -3.6987425e-06 -19.18266 0 73542 -19.18266 -19.18266 -8.1089759e-09 -6.0737463e-09 -9.7836149e-09 -8.4695664e-09 -19.18266 0 Loop time of 4.47064 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1821941439 -19.1826595288 -19.1826595288 Force two-norm initial, final = 0.11289 2.57489e-09 Force max component initial, final = 0.11099 6.15544e-10 Final line search alpha, max atom move = 0.5 3.07772e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2863 | 4.2863 | 4.2863 | 0.0 | 95.88 Neigh | 0.045325 | 0.045325 | 0.045325 | 0.0 | 1.01 Comm | 0.037025 | 0.037025 | 0.037025 | 0.0 | 0.83 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.02 Other | | 0.101 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 50 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73542 -19.190292 -19.190292 -9.8767587 1.9182246 -0.044878326 -31.503623 -19.190292 0 73600 -19.190953 -19.190953 -1.8100183 -0.71244077 -5.1931679 0.47555378 -19.190953 0 73700 -19.190974 -19.190974 0.066930754 0.055142033 0.04603104 0.099619188 -19.190974 0 73800 -19.190974 -19.190974 -0.039480995 -0.027703219 -0.024802853 -0.065936912 -19.190974 0 73900 -19.190975 -19.190975 0.0054078829 -0.084415008 0.054926134 0.045712522 -19.190975 0 74000 -19.190975 -19.190975 -0.0045004517 -0.0014380733 -0.0071760942 -0.0048871876 -19.190975 0 74100 -19.190975 -19.190975 0.00023779912 -0.00021295335 0.0011063957 -0.00018004494 -19.190975 0 74200 -19.190975 -19.190975 0.00012714987 0.00035826142 -0.00021794802 0.00024113621 -19.190975 0 74248 -19.190975 -19.190975 -3.9969618e-07 -1.4267856e-06 6.9347434e-07 -4.6577733e-07 -19.190975 0 Loop time of 4.41338 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1902915279 -19.1909747543 -19.1909747543 Force two-norm initial, final = 0.135138 2.69895e-07 Force max component initial, final = 0.132933 6.29406e-08 Final line search alpha, max atom move = 0.5 3.14703e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2287 | 4.2287 | 4.2287 | 0.0 | 95.81 Neigh | 0.045859 | 0.045859 | 0.045859 | 0.0 | 1.04 Comm | 0.037176 | 0.037176 | 0.037176 | 0.0 | 0.84 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.02 Other | | 0.1007 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74248 -19.200021 -19.200021 -11.674613 1.6430064 -0.04605037 -36.620795 -19.200021 0 74300 -19.2009 -19.2009 -0.63616146 0.64311035 -0.82150255 -1.7300922 -19.2009 0 74400 -19.200963 -19.200963 0.0031153838 0.01253404 -0.0788447 0.075656811 -19.200963 0 74500 -19.200964 -19.200964 0.0030673435 0.018615448 -0.025238748 0.015825331 -19.200964 0 74600 -19.200964 -19.200964 0.0024300189 0.0035131083 0.0033681605 0.00040878809 -19.200964 0 74700 -19.200964 -19.200964 0.00022470477 0.00055468946 0.00037847962 -0.00025905477 -19.200964 0 74800 -19.200964 -19.200964 -8.8856641e-08 -6.650691e-08 3.1162969e-09 -2.0317931e-07 -19.200964 0 74804 -19.200964 -19.200964 3.5904176e-07 1.1503751e-06 5.5904301e-09 -7.8840296e-08 -19.200964 0 Loop time of 3.54084 on 1 procs for 556 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2000206021 -19.2009638318 -19.2009638318 Force two-norm initial, final = 0.156936 5.29796e-09 Force max component initial, final = 0.154463 4.84956e-09 Final line search alpha, max atom move = 1 4.84956e-09 Iterations, force evaluations = 556 1111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3791 | 3.3791 | 3.3791 | 0.0 | 95.43 Neigh | 0.049015 | 0.049015 | 0.049015 | 0.0 | 1.38 Comm | 0.030931 | 0.030931 | 0.030931 | 0.0 | 0.87 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.02 Other | | 0.08094 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74804 -19.211444 -19.211444 -13.371491 1.2097945 0.095817996 -41.420086 -19.211444 0 74900 -19.212656 -19.212656 -2.3697526 -4.5986015 0.42029067 -2.9309469 -19.212656 0 75000 -19.212679 -19.212679 -0.093873791 0.051419663 -0.19563536 -0.13740567 -19.212679 0 75100 -19.212681 -19.212681 0.1011985 0.11696102 0.11749243 0.06914204 -19.212681 0 75200 -19.212681 -19.212681 -0.0060003502 -0.014971443 -0.025420064 0.022390456 -19.212681 0 75300 -19.212681 -19.212681 0.012286945 0.013145723 0.016113756 0.0076013551 -19.212681 0 75400 -19.212681 -19.212681 0.0012480106 0.0025995439 0.0022621612 -0.0011176733 -19.212681 0 75500 -19.212681 -19.212681 0.0010755138 0.0010867898 0.00091410703 0.0012256446 -19.212681 0 75600 -19.212681 -19.212681 -0.00023661024 -0.00017522419 0.00030090152 -0.00083550804 -19.212681 0 75611 -19.212681 -19.212681 8.1900844e-05 0.0011959854 -0.00060375497 -0.00034652789 -19.212681 0 Loop time of 5.10503 on 1 procs for 807 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.211444391 -19.2126809681 -19.2126809681 Force two-norm initial, final = 0.177382 5.9131e-06 Force max component initial, final = 0.174622 5.03902e-06 Final line search alpha, max atom move = 1 5.03902e-06 Iterations, force evaluations = 807 1611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8942 | 4.8942 | 4.8942 | 0.0 | 95.87 Neigh | 0.050483 | 0.050483 | 0.050483 | 0.0 | 0.99 Comm | 0.042585 | 0.042585 | 0.042585 | 0.0 | 0.83 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.02 Other | | 0.1167 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 55 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75611 -19.224577 -19.224577 -15.052946 0.40443843 0.35765239 -45.920929 -19.224577 0 75700 -19.226076 -19.226076 0.55818698 -0.072410002 1.4130683 0.33390266 -19.226076 0 75800 -19.226124 -19.226124 -0.14028412 -0.17750295 -0.07993274 -0.16341666 -19.226124 0 75900 -19.226124 -19.226124 0.12046857 -0.0059388757 0.25970637 0.10763821 -19.226124 0 76000 -19.226125 -19.226125 -0.00042045528 0.0017585239 -0.0055172494 0.0024973597 -19.226125 0 76100 -19.226125 -19.226125 -9.2704011e-05 -0.0015408299 0.00033338162 0.00092933624 -19.226125 0 76200 -19.226125 -19.226125 0.0031873649 0.0063122538 0.002646433 0.00060340795 -19.226125 0 76300 -19.226125 -19.226125 -0.00012963189 -0.00030666385 0.00014887915 -0.00023111097 -19.226125 0 76400 -19.226125 -19.226125 -2.215421e-05 -1.5365323e-06 -8.7862796e-05 2.2936697e-05 -19.226125 0 76500 -19.226125 -19.226125 2.2356878e-07 -3.6125522e-07 6.4592278e-07 3.8603878e-07 -19.226125 0 76600 -19.226125 -19.226125 1.7545793e-07 2.335609e-07 9.0680884e-08 2.0213201e-07 -19.226125 0 76700 -19.226125 -19.226125 -1.1450318e-08 -7.8911238e-09 -1.415722e-08 -1.230261e-08 -19.226125 0 76800 -19.226125 -19.226125 6.7008669e-09 1.2558176e-08 1.1074181e-09 6.4370066e-09 -19.226125 0 76900 -19.226125 -19.226125 -2.8870147e-09 -1.1378616e-10 -6.0556037e-09 -2.4916542e-09 -19.226125 0 76992 -19.226125 -19.226125 1.6416795e-11 2.5391617e-10 -3.4994429e-10 1.4527851e-10 -19.226125 0 Loop time of 8.82343 on 1 procs for 1381 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2245768535 -19.2261245255 -19.2261245255 Force two-norm initial, final = 0.196538 2.0941e-12 Force max component initial, final = 0.193492 1.47374e-12 Final line search alpha, max atom move = 1 1.47374e-12 Iterations, force evaluations = 1381 2758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4497 | 8.4497 | 8.4497 | 0.0 | 95.76 Neigh | 0.095659 | 0.095659 | 0.095659 | 0.0 | 1.08 Comm | 0.074316 | 0.074316 | 0.074316 | 0.0 | 0.84 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.0015268 | 0.0015268 | 0.0015268 | 0.0 | 0.02 Other | | 0.2018 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76992 -19.239297 -19.239297 -16.430161 -0.86892115 0.741625 -49.163188 -19.239297 0 77000 -19.240509 -19.240509 0.11749584 -3.380793 -3.3558906 7.0891711 -19.240509 0 77100 -19.241117 -19.241117 -0.17499173 -0.021204408 -0.14873916 -0.35503162 -19.241117 0 77200 -19.241124 -19.241124 -0.012208255 -0.037260119 0.024641589 -0.024006236 -19.241124 0 77300 -19.241124 -19.241124 -0.012643017 0.0053322155 0.0012010168 -0.044462283 -19.241124 0 77400 -19.241124 -19.241124 0.0085069624 0.014637728 -0.0019460955 0.012829254 -19.241124 0 77500 -19.241124 -19.241124 -0.0008862575 0.0055409792 -0.0088650822 0.00066533056 -19.241124 0 77600 -19.241124 -19.241124 -0.00019012973 0.00047983814 -0.00050784498 -0.00054238235 -19.241124 0 77698 -19.241124 -19.241124 6.6553947e-08 -8.0234087e-07 1.199429e-06 -1.9742633e-07 -19.241124 0 Loop time of 4.50557 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2392966647 -19.2411241192 -19.2411241192 Force two-norm initial, final = 0.210455 1.91509e-07 Force max component initial, final = 0.207031 4.51997e-08 Final line search alpha, max atom move = 0.5 2.25999e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3061 | 4.3061 | 4.3061 | 0.0 | 95.57 Neigh | 0.058794 | 0.058794 | 0.058794 | 0.0 | 1.30 Comm | 0.038347 | 0.038347 | 0.038347 | 0.0 | 0.85 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.00 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.02 Other | | 0.1014 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 61 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77698 -19.255223 -19.255223 -17.298258 -2.4592674 1.4564403 -50.891946 -19.255223 0 77700 -19.255309 -19.255309 -4.6385801 -6.0979852 -6.3009309 -1.5168243 -19.255309 0 77800 -19.257195 -19.257195 0.34086903 0.29989488 0.37862059 0.34409162 -19.257195 0 77900 -19.25723 -19.25723 -0.029111608 -0.18602548 0.10009353 -0.0014028672 -19.25723 0 78000 -19.25723 -19.25723 -0.014941926 -0.036559018 -0.0093385909 0.0010718301 -19.25723 0 78100 -19.25723 -19.25723 -0.0023900734 -0.0027078483 0.0021571707 -0.0066195426 -19.25723 0 78200 -19.257231 -19.257231 -0.003068482 0.001262641 -0.005101055 -0.0053670322 -19.257231 0 78300 -19.257231 -19.257231 -0.0033662931 -0.0093144528 0.0013413811 -0.0021258076 -19.257231 0 78400 -19.257231 -19.257231 -0.00081775091 -0.0012167103 -0.00049683437 -0.00073970804 -19.257231 0 78500 -19.257231 -19.257231 -0.0051615099 -0.008227207 -0.0048102764 -0.0024470463 -19.257231 0 78525 -19.257231 -19.257231 -0.00018835636 -0.00050000491 0.00054096822 -0.0006060324 -19.257231 0 Loop time of 5.28467 on 1 procs for 827 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2552229191 -19.2572305296 -19.2572305296 Force two-norm initial, final = 0.21812 4.38689e-06 Force max component initial, final = 0.214176 2.55065e-06 Final line search alpha, max atom move = 1 2.55065e-06 Iterations, force evaluations = 827 1653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.053 | 5.053 | 5.053 | 0.0 | 95.62 Neigh | 0.067367 | 0.067367 | 0.067367 | 0.0 | 1.27 Comm | 0.044209 | 0.044209 | 0.044209 | 0.0 | 0.84 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.02 Other | | 0.1189 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 70 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78525 -19.271574 -19.271574 -17.47697 -4.667777 2.6795172 -50.44265 -19.271574 0 78600 -19.273512 -19.273512 2.3849646 1.5108525 2.9910377 2.6530037 -19.273512 0 78700 -19.273568 -19.273568 0.27081979 0.24138714 0.30919397 0.26187826 -19.273568 0 78800 -19.273568 -19.273568 -0.094470638 0.26025982 -0.29617758 -0.24749415 -19.273568 0 78900 -19.273568 -19.273568 -0.093964517 -0.056466849 -0.13047753 -0.09494917 -19.273568 0 79000 -19.273568 -19.273568 2.1950126e-05 -5.2673794e-05 2.5790726e-05 9.2733445e-05 -19.273568 0 79037 -19.273568 -19.273568 -0.00025749572 -0.00015709795 -0.00037786435 -0.00023752485 -19.273568 0 Loop time of 3.34538 on 1 procs for 512 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2715738721 -19.2735684597 -19.2735684597 Force two-norm initial, final = 0.216993 1.9927e-06 Force max component initial, final = 0.21215 1.58824e-06 Final line search alpha, max atom move = 1 1.58824e-06 Iterations, force evaluations = 512 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1714 | 3.1714 | 3.1714 | 0.0 | 94.80 Neigh | 0.068869 | 0.068869 | 0.068869 | 0.0 | 2.06 Comm | 0.029891 | 0.029891 | 0.029891 | 0.0 | 0.89 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.02 Other | | 0.07448 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43642 ave 43642 max 43642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43642 Ave neighs/atom = 376.224 Neighbor list builds = 75 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79037 -19.287047 -19.287047 -16.23502 -7.2613186 4.4437013 -45.887442 -19.287047 0 79100 -19.288648 -19.288648 -0.27924009 -0.48590926 -0.57458777 0.22277675 -19.288648 0 79200 -19.288715 -19.288715 -0.22976769 0.087548083 -0.31504637 -0.46180477 -19.288715 0 79300 -19.288715 -19.288715 -0.038364008 -0.049877494 -0.0089484834 -0.056266048 -19.288715 0 79400 -19.288716 -19.288716 0.044515978 0.033166243 0.067090435 0.033291256 -19.288716 0 79500 -19.288716 -19.288716 0.0028681691 -0.0071644028 0.0066598961 0.0091090139 -19.288716 0 79600 -19.288716 -19.288716 -0.00056321684 0.00049243427 -0.0029963946 0.00081430978 -19.288716 0 79700 -19.288716 -19.288716 -3.7315633e-05 0.0023604424 0.00086916327 -0.0033415526 -19.288716 0 79800 -19.288716 -19.288716 0.0015904617 -0.0010855273 0.0032938728 0.0025630395 -19.288716 0 79900 -19.288716 -19.288716 -3.3773099e-05 7.3862657e-05 -0.00015532631 -1.9855642e-05 -19.288716 0 80000 -19.288716 -19.288716 -2.5347671e-05 -4.5417906e-05 -7.2882952e-06 -2.3336812e-05 -19.288716 0 80099 -19.288716 -19.288716 -3.6542872e-09 -6.6895691e-07 1.2301493e-06 -5.7215525e-07 -19.288716 0 Loop time of 6.62021 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2870472775 -19.2887157589 -19.2887157589 Force two-norm initial, final = 0.199553 1.36716e-08 Force max component initial, final = 0.192873 5.16741e-09 Final line search alpha, max atom move = 0.5 2.5837e-09 Iterations, force evaluations = 1062 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3631 | 6.3631 | 6.3631 | 0.0 | 96.12 Neigh | 0.05257 | 0.05257 | 0.05257 | 0.0 | 0.79 Comm | 0.053589 | 0.053589 | 0.053589 | 0.0 | 0.81 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0011544 | 0.0011544 | 0.0011544 | 0.0 | 0.02 Other | | 0.1496 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80099 -19.299788 -19.299788 -13.41531 -10.100529 6.6813474 -36.826749 -19.299788 0 80100 -19.299831 -19.299831 5.4171049 5.0475953 11.570875 -0.36715591 -19.299831 0 80200 -19.300836 -19.300836 0.12366716 -1.6134996 0.2775498 1.7069513 -19.300836 0 80300 -19.30085 -19.30085 0.25076228 0.16154286 0.39888375 0.19186024 -19.30085 0 80400 -19.300851 -19.300851 -0.00097583281 -0.00069065026 -0.0010702756 -0.0011665726 -19.300851 0 80500 -19.300851 -19.300851 1.0464112e-05 -1.0706693e-05 8.5416695e-05 -4.3317668e-05 -19.300851 0 80600 -19.300851 -19.300851 -0.00031857405 -0.00020215374 -0.000228007 -0.0005255614 -19.300851 0 80620 -19.300851 -19.300851 5.0108053e-06 5.3370146e-06 1.2136274e-05 -2.4408726e-06 -19.300851 0 Loop time of 3.36998 on 1 procs for 521 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2997877888 -19.3008505078 -19.3008505078 Force two-norm initial, final = 0.165535 1.43323e-07 Force max component initial, final = 0.154706 5.09543e-08 Final line search alpha, max atom move = 0.5 2.54772e-08 Iterations, force evaluations = 521 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2168 | 3.2168 | 3.2168 | 0.0 | 95.46 Neigh | 0.047336 | 0.047336 | 0.047336 | 0.0 | 1.40 Comm | 0.028885 | 0.028885 | 0.028885 | 0.0 | 0.86 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.02 Other | | 0.0762 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 53 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80620 -19.307917 -19.307917 -8.690559 -12.747226 9.5784574 -22.902909 -19.307917 0 80700 -19.308325 -19.308325 -0.0031964333 -0.016819274 0.026569127 -0.019339154 -19.308325 0 80800 -19.308327 -19.308327 -0.21716076 -0.3142599 -0.21068279 -0.1265396 -19.308327 0 80900 -19.308327 -19.308327 -0.010527827 0.0061480493 -0.019603866 -0.018127664 -19.308327 0 80975 -19.308327 -19.308327 0.0018612131 0.0019563183 0.0017921452 0.0018351759 -19.308327 0 Loop time of 2.29971 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3079168883 -19.3083274454 -19.3083274454 Force two-norm initial, final = 0.118663 1.50425e-05 Force max component initial, final = 0.0961731 8.21426e-06 Final line search alpha, max atom move = 1 8.21426e-06 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1965 | 2.1965 | 2.1965 | 0.0 | 95.51 Neigh | 0.030663 | 0.030663 | 0.030663 | 0.0 | 1.33 Comm | 0.019511 | 0.019511 | 0.019511 | 0.0 | 0.85 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.02 Other | | 0.05259 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80975 -19.310449 -19.310449 -2.4778665 -12.894508 12.077799 -6.6168906 -19.310449 0 81000 -19.310492 -19.310492 -0.051130853 0.41559723 -0.48734646 -0.081643329 -19.310492 0 81100 -19.310495 -19.310495 -0.21572096 -0.27751552 -0.19362742 -0.17601993 -19.310495 0 81200 -19.310496 -19.310496 -0.07291967 -0.053167312 -0.077766949 -0.087824751 -19.310496 0 81300 -19.310496 -19.310496 -0.024299678 -0.022567336 -0.10779621 0.057464508 -19.310496 0 81400 -19.310496 -19.310496 -0.0010510734 0.00025986867 -0.001983252 -0.001429837 -19.310496 0 81500 -19.310496 -19.310496 6.1038084e-06 -0.0001797972 0.00064149466 -0.00044338604 -19.310496 0 81600 -19.310496 -19.310496 0.00010172979 -1.899706e-05 -7.7812209e-06 0.00033196766 -19.310496 0 81700 -19.310496 -19.310496 -1.6662701e-06 -3.667289e-06 1.2697945e-06 -2.6013157e-06 -19.310496 0 81800 -19.310496 -19.310496 8.0159581e-07 -1.3328797e-07 2.223381e-06 3.1469442e-07 -19.310496 0 81900 -19.310496 -19.310496 7.8524551e-07 1.5599586e-07 3.7509457e-07 1.8246461e-06 -19.310496 0 82000 -19.310496 -19.310496 -2.8071975e-07 -6.4813694e-07 -4.3219669e-07 2.3817439e-07 -19.310496 0 82039 -19.310496 -19.310496 6.2539556e-10 6.8792955e-09 1.6378515e-08 -2.1381624e-08 -19.310496 0 Loop time of 6.81924 on 1 procs for 1064 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3104491044 -19.3104959792 -19.3104959792 Force two-norm initial, final = 0.0793937 4.23417e-10 Force max component initial, final = 0.0541327 8.97648e-11 Final line search alpha, max atom move = 0.5 4.48824e-11 Iterations, force evaluations = 1064 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5994 | 6.5994 | 6.5994 | 0.0 | 96.78 Neigh | 0.014501 | 0.014501 | 0.014501 | 0.0 | 0.21 Comm | 0.052669 | 0.052669 | 0.052669 | 0.0 | 0.77 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.00 Modify | 0.0011725 | 0.0011725 | 0.0011725 | 0.0 | 0.02 Other | | 0.1512 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46714 ave 46714 max 46714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46714 Ave neighs/atom = 402.707 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82039 -19.308138 -19.308138 2.7521536 0.51980636 0.39784367 7.3388107 -19.308138 0 82100 -19.308177 -19.308177 -0.048950859 -0.065757209 -0.14126046 0.06016509 -19.308177 0 82200 -19.308177 -19.308177 0.006360368 0.0038404838 0.011918745 0.0033218754 -19.308177 0 82300 -19.308177 -19.308177 0.0017826326 -0.0062211228 0.0041942258 0.0073747947 -19.308177 0 82394 -19.308177 -19.308177 -2.4165217e-06 -3.8635084e-06 -2.0195541e-06 -1.3665027e-06 -19.308177 0 Loop time of 2.2245 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3081380852 -19.308177386 -19.308177386 Force two-norm initial, final = 0.031532 4.53317e-07 Force max component initial, final = 0.0308071 8.99232e-08 Final line search alpha, max atom move = 0.5 4.49616e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1466 | 2.1466 | 2.1466 | 0.0 | 96.50 Neigh | 0.0093119 | 0.0093119 | 0.0093119 | 0.0 | 0.42 Comm | 0.017701 | 0.017701 | 0.017701 | 0.0 | 0.80 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.00 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.02 Other | | 0.05047 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82394 -19.305172 -19.305172 3.4913053 -12.033525 13.044086 9.463355 -19.305172 0 82400 -19.305226 -19.305226 6.4650568 3.9611344 10.647752 4.7862834 -19.305226 0 82500 -19.305249 -19.305249 -0.011541669 0.038819848 -0.014013897 -0.059430958 -19.305249 0 82600 -19.30525 -19.30525 0.0026579133 -0.00057694049 0.0077590858 0.00079159473 -19.30525 0 82700 -19.30525 -19.30525 -3.0592039e-05 1.8357082e-06 -0.00016836588 7.4754058e-05 -19.30525 0 82800 -19.30525 -19.30525 -1.2366135e-05 -1.4509875e-05 -1.5117051e-05 -7.4714796e-06 -19.30525 0 82900 -19.30525 -19.30525 -1.1874602e-08 2.9108927e-08 1.809672e-08 -8.2829453e-08 -19.30525 0 83000 -19.30525 -19.30525 2.154555e-08 8.0906398e-09 1.1873893e-08 4.4672116e-08 -19.30525 0 83100 -19.30525 -19.30525 8.593884e-12 2.9718428e-11 -2.7585141e-11 2.3648365e-11 -19.30525 0 83131 -19.30525 -19.30525 -4.8137912e-11 -1.4353024e-10 -9.825881e-11 9.7375314e-11 -19.30525 0 Loop time of 4.59068 on 1 procs for 737 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3051723952 -19.3052496713 -19.3052496713 Force two-norm initial, final = 0.0848027 9.94554e-13 Force max component initial, final = 0.0547609 6.02778e-13 Final line search alpha, max atom move = 1 6.02778e-13 Iterations, force evaluations = 737 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4381 | 4.4381 | 4.4381 | 0.0 | 96.68 Neigh | 0.01024 | 0.01024 | 0.01024 | 0.0 | 0.22 Comm | 0.036057 | 0.036057 | 0.036057 | 0.0 | 0.79 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.00 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.02 Other | | 0.1053 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83131 -19.299352 -19.299352 7.336618 -10.298241 13.358947 18.949148 -19.299352 0 83200 -19.2996 -19.2996 0.13789806 0.19932526 0.062785805 0.15158311 -19.2996 0 83300 -19.299605 -19.299605 -0.027750454 -0.038189637 -0.015576342 -0.029485385 -19.299605 0 83400 -19.299605 -19.299605 -0.023471533 -0.028258331 -0.021751424 -0.020404844 -19.299605 0 83500 -19.299605 -19.299605 -6.8561369e-06 0.0003180265 0.00014243885 -0.00048103376 -19.299605 0 83600 -19.299605 -19.299605 0.015552654 0.015050084 0.019152461 0.012455415 -19.299605 0 83700 -19.299605 -19.299605 0.0010056526 0.0008541346 -0.00029478341 0.0024576066 -19.299605 0 83800 -19.299605 -19.299605 -0.0020441429 -0.0021469312 -0.0061920038 0.0022065063 -19.299605 0 83900 -19.299605 -19.299605 3.0202304e-06 5.8482662e-05 -2.1680985e-05 -2.7740986e-05 -19.299605 0 83917 -19.299605 -19.299605 5.5552431e-07 -4.7881903e-05 -9.6386708e-06 5.9187147e-05 -19.299605 0 Loop time of 4.99997 on 1 procs for 786 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2993521452 -19.2996048514 -19.2996048514 Force two-norm initial, final = 0.107631 7.07383e-07 Force max component initial, final = 0.0795585 2.48487e-07 Final line search alpha, max atom move = 1 2.48487e-07 Iterations, force evaluations = 786 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8213 | 4.8213 | 4.8213 | 0.0 | 96.43 Neigh | 0.025393 | 0.025393 | 0.025393 | 0.0 | 0.51 Comm | 0.039224 | 0.039224 | 0.039224 | 0.0 | 0.78 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.02 Other | | 0.113 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83917 -19.292546 -19.292546 8.7908138 -8.6612238 11.974544 23.059121 -19.292546 0 84000 -19.292895 -19.292895 -0.32150273 -0.1206597 0.36829141 -1.2121399 -19.292895 0 84100 -19.292899 -19.292899 -0.012327842 0.025584467 -0.26252219 0.1999542 -19.292899 0 84200 -19.292899 -19.292899 -0.01207423 -0.01649581 0.016734816 -0.036461694 -19.292899 0 84300 -19.292899 -19.292899 0.0057254002 -0.016031127 0.034896078 -0.00168875 -19.292899 0 84400 -19.292899 -19.292899 0.0092583104 0.020886353 -0.0045173334 0.011405911 -19.292899 0 84500 -19.292899 -19.292899 -0.005556699 -0.0057981668 -0.0016928135 -0.0091791166 -19.292899 0 84600 -19.292899 -19.292899 0.0017422303 0.001072337 0.0021113173 0.0020430365 -19.292899 0 84643 -19.292899 -19.292899 5.8812925e-07 -8.1982933e-08 2.0954569e-06 -2.4908619e-07 -19.292899 0 Loop time of 4.55714 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2925459346 -19.2928992695 -19.2928992695 Force two-norm initial, final = 0.116504 8.78168e-08 Force max component initial, final = 0.0968331 1.5904e-08 Final line search alpha, max atom move = 0.5 7.952e-09 Iterations, force evaluations = 726 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3994 | 4.3994 | 4.3994 | 0.0 | 96.54 Neigh | 0.01783 | 0.01783 | 0.01783 | 0.0 | 0.39 Comm | 0.03534 | 0.03534 | 0.03534 | 0.0 | 0.78 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.02 Other | | 0.1036 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84643 -19.285997 -19.285997 8.6121409 -6.9728866 10.1452 22.664109 -19.285997 0 84700 -19.286323 -19.286323 0.31829524 0.22273125 0.39728943 0.33486503 -19.286323 0 84800 -19.286334 -19.286334 0.02609422 0.17034923 -0.21496407 0.1228975 -19.286334 0 84900 -19.286335 -19.286335 0.053501819 0.050780684 0.015685928 0.094038845 -19.286335 0 85000 -19.286335 -19.286335 -0.066003668 -0.056441481 -0.052179531 -0.089389991 -19.286335 0 85100 -19.286335 -19.286335 0.0078855054 -0.0048178228 0.021358929 0.0071154096 -19.286335 0 85200 -19.286335 -19.286335 -0.0072546191 -0.043841955 0.023110068 -0.0010319706 -19.286335 0 85300 -19.286335 -19.286335 -8.7129469e-05 -0.0021753598 -0.0010401895 0.0029541609 -19.286335 0 85379 -19.286335 -19.286335 1.8201156e-06 4.7745062e-06 1.2819986e-05 -1.2134146e-05 -19.286335 0 Loop time of 4.54692 on 1 procs for 736 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2859970791 -19.2863347561 -19.2863347561 Force two-norm initial, final = 0.109854 4.05143e-07 Force max component initial, final = 0.0951967 9.94512e-08 Final line search alpha, max atom move = 0.5 4.97256e-08 Iterations, force evaluations = 736 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3856 | 4.3856 | 4.3856 | 0.0 | 96.45 Neigh | 0.021721 | 0.021721 | 0.021721 | 0.0 | 0.48 Comm | 0.036046 | 0.036046 | 0.036046 | 0.0 | 0.79 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.02 Other | | 0.1026 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43954 ave 43954 max 43954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43954 Ave neighs/atom = 378.914 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85379 -19.28042 -19.28042 7.1556713 -5.469286 7.8048171 19.131483 -19.28042 0 85400 -19.280632 -19.280632 -0.11156483 0.85598668 -0.70413596 -0.48654521 -19.280632 0 85500 -19.280666 -19.280666 0.04493967 -0.13138222 -0.082378506 0.34857974 -19.280666 0 85600 -19.280667 -19.280667 -0.16531959 -0.044131149 -0.26075181 -0.19107579 -19.280667 0 85700 -19.280667 -19.280667 -0.14024792 -0.031398099 -0.11247357 -0.27687211 -19.280667 0 85800 -19.280668 -19.280668 0.079328157 0.041224896 0.064077839 0.13268173 -19.280668 0 85900 -19.280668 -19.280668 0.045694528 0.079520918 0.041656481 0.015906184 -19.280668 0 86000 -19.280668 -19.280668 0.046546195 0.0350597 0.043080028 0.061498856 -19.280668 0 86100 -19.280668 -19.280668 -0.062876347 0.058224261 -0.14584874 -0.10100456 -19.280668 0 86200 -19.280668 -19.280668 -0.0062359049 0.0013009381 -0.00038687836 -0.019621775 -19.280668 0 86300 -19.280668 -19.280668 -0.0013479593 -0.0036316524 0.00052403292 -0.00093625847 -19.280668 0 86400 -19.280668 -19.280668 -0.00017748062 -0.00024878951 -0.00035999938 7.6347042e-05 -19.280668 0 86436 -19.280668 -19.280668 -1.8800264e-08 2.9135636e-07 -1.8347254e-07 -1.6428462e-07 -19.280668 0 Loop time of 6.73785 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2804202946 -19.2806680761 -19.2806680761 Force two-norm initial, final = 0.0911473 8.91272e-08 Force max component initial, final = 0.0803775 1.89636e-08 Final line search alpha, max atom move = 0.5 9.4818e-09 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5045 | 6.5045 | 6.5045 | 0.0 | 96.54 Neigh | 0.027292 | 0.027292 | 0.027292 | 0.0 | 0.41 Comm | 0.052394 | 0.052394 | 0.052394 | 0.0 | 0.78 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0011487 | 0.0011487 | 0.0011487 | 0.0 | 0.02 Other | | 0.1522 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44098 ave 44098 max 44098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44098 Ave neighs/atom = 380.155 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86436 -19.27619 -19.27619 5.6088957 -3.6416295 5.7690301 14.699287 -19.27619 0 86500 -19.276332 -19.276332 -0.24774611 -0.24110324 -0.24547597 -0.25665911 -19.276332 0 86600 -19.276335 -19.276335 0.024783723 0.1283532 -0.017139483 -0.036862553 -19.276335 0 86700 -19.276335 -19.276335 0.0028719934 -0.0017514918 -0.0060997965 0.016467268 -19.276335 0 86800 -19.276335 -19.276335 -0.00019140438 -0.00018077652 -0.00035886287 -3.457374e-05 -19.276335 0 86900 -19.276335 -19.276335 -1.0743932e-05 6.7149369e-05 0.00021033289 -0.00030971406 -19.276335 0 87000 -19.276335 -19.276335 8.1657354e-07 3.0499968e-06 9.6703619e-07 -1.5673124e-06 -19.276335 0 87075 -19.276335 -19.276335 2.3993978e-07 1.9459083e-07 1.4930776e-07 3.7592076e-07 -19.276335 0 Loop time of 3.97725 on 1 procs for 639 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.276189661 -19.2763353853 -19.2763353853 Force two-norm initial, final = 0.0691261 3.5434e-09 Force max component initial, final = 0.0617688 1.57965e-09 Final line search alpha, max atom move = 1 1.57965e-09 Iterations, force evaluations = 639 1277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8339 | 3.8339 | 3.8339 | 0.0 | 96.40 Neigh | 0.020163 | 0.020163 | 0.020163 | 0.0 | 0.51 Comm | 0.031907 | 0.031907 | 0.031907 | 0.0 | 0.80 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.02 Other | | 0.09042 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44514 ave 44514 max 44514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44514 Ave neighs/atom = 383.741 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87075 -19.273531 -19.273531 3.5677899 -2.3312743 3.5833619 9.4512821 -19.273531 0 87100 -19.273585 -19.273585 -1.4720019 -0.35951479 -1.8861098 -2.1703812 -19.273585 0 87200 -19.273589 -19.273589 -0.084373854 -0.09663685 -0.012581565 -0.14390315 -19.273589 0 87300 -19.27359 -19.27359 -0.012395781 -0.087362395 -0.0091354545 0.059310508 -19.27359 0 87400 -19.27359 -19.27359 -0.028014232 -0.085962124 -0.058646853 0.060566279 -19.27359 0 87500 -19.27359 -19.27359 -0.039495791 -0.05770736 -0.092337032 0.031557019 -19.27359 0 87600 -19.27359 -19.27359 -0.0054363737 0.0027310638 -0.0033772182 -0.015662967 -19.27359 0 87700 -19.27359 -19.27359 -0.00035740238 -4.1176649e-05 -0.00053865045 -0.00049238005 -19.27359 0 87800 -19.27359 -19.27359 0.00023464013 0.00011200067 0.00048168269 0.00011023704 -19.27359 0 87900 -19.27359 -19.27359 -5.5333242e-05 -0.00023141451 8.7250631e-05 -2.1835847e-05 -19.27359 0 88000 -19.27359 -19.27359 -4.5044389e-05 -2.3179357e-05 7.5123369e-05 -0.00018707718 -19.27359 0 88100 -19.27359 -19.27359 0.00011931275 0.00012671509 9.3093867e-05 0.00013812929 -19.27359 0 88164 -19.27359 -19.27359 3.7141168e-06 6.1785917e-06 3.9563644e-07 4.5681224e-06 -19.27359 0 Loop time of 6.93541 on 1 procs for 1089 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2735306346 -19.2735903032 -19.2735903032 Force two-norm initial, final = 0.0442395 4.32458e-08 Force max component initial, final = 0.0397222 2.59711e-08 Final line search alpha, max atom move = 0.5 1.29856e-08 Iterations, force evaluations = 1089 2175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7149 | 6.7149 | 6.7149 | 0.0 | 96.82 Neigh | 0.0073819 | 0.0073819 | 0.0073819 | 0.0 | 0.11 Comm | 0.053595 | 0.053595 | 0.053595 | 0.0 | 0.77 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0011742 | 0.0011742 | 0.0011742 | 0.0 | 0.02 Other | | 0.1581 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44554 ave 44554 max 44554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44554 Ave neighs/atom = 384.086 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88164 -19.272522 -19.272522 1.2651208 -1.0208238 1.2697564 3.5464299 -19.272522 0 88200 -19.272531 -19.272531 -0.12402056 -0.054399346 -0.14920775 -0.1684546 -19.272531 0 88300 -19.272531 -19.272531 -0.030549205 -0.07871993 0.033458177 -0.046385861 -19.272531 0 88400 -19.272531 -19.272531 -0.0073840579 -0.00060136601 -0.01417819 -0.0073726175 -19.272531 0 88500 -19.272531 -19.272531 -0.001453509 -0.0019811555 -0.0025569034 0.00017753197 -19.272531 0 88600 -19.272531 -19.272531 0.00092881615 -0.0012470852 0.0027964523 0.0012370814 -19.272531 0 88700 -19.272531 -19.272531 -0.00042488515 9.0306054e-05 -0.001088737 -0.00027622452 -19.272531 0 88800 -19.272531 -19.272531 -0.00025630778 -0.00015180284 -0.00040462932 -0.00021249117 -19.272531 0 88876 -19.272531 -19.272531 -7.8142812e-06 -7.1520547e-06 -6.9762983e-06 -9.3144907e-06 -19.272531 0 Loop time of 4.51994 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2725222624 -19.2725311808 -19.2725311808 Force two-norm initial, final = 0.0166605 1.58747e-07 Force max component initial, final = 0.0149066 3.91511e-08 Final line search alpha, max atom move = 0.5 1.95755e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.378 | 4.378 | 4.378 | 0.0 | 96.86 Neigh | 0.0038893 | 0.0038893 | 0.0038893 | 0.0 | 0.09 Comm | 0.034597 | 0.034597 | 0.034597 | 0.0 | 0.77 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.02 Other | | 0.1025 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44554 ave 44554 max 44554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44554 Ave neighs/atom = 384.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88876 -19.273186 -19.273186 -0.85175181 0.36811005 -0.78361744 -2.139748 -19.273186 0 88900 -19.273188 -19.273188 -0.015678537 0.0066180052 -0.048834384 -0.0048192335 -19.273188 0 89000 -19.273189 -19.273189 -0.041393498 -0.037325206 -0.031491136 -0.055364153 -19.273189 0 89100 -19.273189 -19.273189 -0.00031923254 -0.00059540463 0.002357583 -0.002719876 -19.273189 0 89200 -19.273189 -19.273189 7.2763896e-05 4.3737751e-05 4.7911503e-05 0.00012664243 -19.273189 0 89237 -19.273189 -19.273189 3.9944636e-06 3.1022071e-06 4.4028262e-06 4.4783574e-06 -19.273189 0 Loop time of 2.27275 on 1 procs for 361 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2731855229 -19.2731885902 -19.2731885902 Force two-norm initial, final = 0.00984399 1.64477e-07 Force max component initial, final = 0.00899429 3.72092e-08 Final line search alpha, max atom move = 0.5 1.86046e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2014 | 2.2014 | 2.2014 | 0.0 | 96.86 Neigh | 0.0016849 | 0.0016849 | 0.0016849 | 0.0 | 0.07 Comm | 0.017671 | 0.017671 | 0.017671 | 0.0 | 0.78 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.02 Other | | 0.05151 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44578 ave 44578 max 44578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44578 Ave neighs/atom = 384.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89237 -19.275505 -19.275505 -2.8918097 1.8396608 -2.7955151 -7.7195748 -19.275505 0 89300 -19.275545 -19.275545 0.15675635 -0.1495342 0.35672562 0.26307762 -19.275545 0 89400 -19.275546 -19.275546 0.0048163964 0.0053133333 0.0049009358 0.00423492 -19.275546 0 89500 -19.275546 -19.275546 0.011865568 0.0076394661 0.0090132566 0.01894398 -19.275546 0 89600 -19.275546 -19.275546 -0.00030838354 -0.0010589096 -0.00015083141 0.00028459038 -19.275546 0 89700 -19.275546 -19.275546 0.00013816772 0.00037552973 0.0001204417 -8.1468272e-05 -19.275546 0 89800 -19.275546 -19.275546 -0.00051050347 -0.00087158485 -0.00069699517 3.7069612e-05 -19.275546 0 89900 -19.275546 -19.275546 0.00016136851 0.00014967085 0.00024792082 8.6513859e-05 -19.275546 0 89955 -19.275546 -19.275546 2.8433591e-06 -3.7995509e-07 3.0693979e-07 8.6030927e-06 -19.275546 0 Loop time of 4.49033 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2755050488 -19.2755461397 -19.2755461397 Force two-norm initial, final = 0.0358822 3.91878e-08 Force max component initial, final = 0.0324479 3.61621e-08 Final line search alpha, max atom move = 1 3.61621e-08 Iterations, force evaluations = 718 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3417 | 4.3417 | 4.3417 | 0.0 | 96.69 Neigh | 0.010744 | 0.010744 | 0.010744 | 0.0 | 0.24 Comm | 0.035137 | 0.035137 | 0.035137 | 0.0 | 0.78 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.02 Other | | 0.1018 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44506 ave 44506 max 44506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44506 Ave neighs/atom = 383.672 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89955 -19.27941 -19.27941 -4.5838388 3.5026068 -4.7072444 -12.546879 -19.27941 0 90000 -19.27952 -19.27952 0.066997238 0.075816016 0.10379739 0.02137831 -19.27952 0 90100 -19.279525 -19.279525 0.023099311 -0.080504526 0.0038123086 0.14599015 -19.279525 0 90200 -19.279525 -19.279525 -0.012361455 -0.0034131922 -0.012523929 -0.021147246 -19.279525 0 90300 -19.279525 -19.279525 -0.017375916 -0.0064141528 -0.019900768 -0.025812826 -19.279525 0 90400 -19.279525 -19.279525 0.0041147134 0.0029630556 -0.00018538159 0.0095664662 -19.279525 0 90500 -19.279525 -19.279525 -0.00096907681 -0.00089481915 -0.0008985787 -0.0011138326 -19.279525 0 90600 -19.279525 -19.279525 7.9924215e-05 9.7908566e-05 0.0001296576 1.220648e-05 -19.279525 0 90661 -19.279525 -19.279525 -9.5568892e-09 5.149777e-07 -4.6997925e-07 -7.3669116e-08 -19.279525 0 Loop time of 4.44434 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2794103827 -19.2795247488 -19.2795247488 Force two-norm initial, final = 0.0590866 3.06246e-08 Force max component initial, final = 0.052734 6.40625e-09 Final line search alpha, max atom move = 0.5 3.20313e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2908 | 4.2908 | 4.2908 | 0.0 | 96.54 Neigh | 0.017097 | 0.017097 | 0.017097 | 0.0 | 0.38 Comm | 0.034681 | 0.034681 | 0.034681 | 0.0 | 0.78 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.02 Other | | 0.1009 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44129 ave 44129 max 44129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44129 Ave neighs/atom = 380.422 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90661 -19.28472 -19.28472 -6.3252208 4.5862313 -6.6578636 -16.90403 -19.28472 0 90700 -19.284918 -19.284918 2.3572287 1.1730601 3.8623969 2.0362292 -19.284918 0 90800 -19.28493 -19.28493 -0.082187926 -0.10893601 -0.079802272 -0.057825495 -19.28493 0 90900 -19.284931 -19.284931 -0.024351754 -0.0088340447 -0.042754638 -0.021466578 -19.284931 0 91000 -19.284931 -19.284931 -0.00010392616 0.00032827065 -4.8545377e-05 -0.00059150377 -19.284931 0 91100 -19.284931 -19.284931 -0.00021086078 -0.00019728998 -0.00034767041 -8.7621969e-05 -19.284931 0 91200 -19.284931 -19.284931 -5.4136853e-06 -1.4842987e-05 -1.4659088e-05 1.3261019e-05 -19.284931 0 91300 -19.284931 -19.284931 5.1018555e-08 -2.0358046e-07 8.5568316e-08 2.7106781e-07 -19.284931 0 91400 -19.284931 -19.284931 -6.3232548e-08 -2.8213821e-09 -2.878385e-08 -1.5809241e-07 -19.284931 0 91500 -19.284931 -19.284931 -6.5386579e-10 -3.2978865e-08 -5.0668059e-08 8.1685326e-08 -19.284931 0 91576 -19.284931 -19.284931 6.5211404e-09 -5.8907076e-09 -2.5217463e-09 2.7975875e-08 -19.284931 0 Loop time of 5.67326 on 1 procs for 915 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2847204093 -19.2849305404 -19.2849305404 Force two-norm initial, final = 0.0799101 1.22685e-10 Force max component initial, final = 0.0710369 1.17569e-10 Final line search alpha, max atom move = 1 1.17569e-10 Iterations, force evaluations = 915 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4749 | 5.4749 | 5.4749 | 0.0 | 96.50 Neigh | 0.024683 | 0.024683 | 0.024683 | 0.0 | 0.44 Comm | 0.04486 | 0.04486 | 0.04486 | 0.0 | 0.79 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.02 Other | | 0.1276 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44065 ave 44065 max 44065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44065 Ave neighs/atom = 379.871 Neighbor list builds = 29 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91576 -19.291079 -19.291079 -7.3994575 6.1215153 -8.4986015 -19.821286 -19.291079 0 91600 -19.291337 -19.291337 1.3467005 4.4836778 -1.0946178 0.6510415 -19.291337 0 91700 -19.291375 -19.291375 -0.17658513 -0.70673844 0.32890049 -0.15191743 -19.291375 0 91800 -19.291376 -19.291376 0.003406478 -0.042133844 0.076343442 -0.023990164 -19.291376 0 91900 -19.291376 -19.291376 0.0037966802 0.0092958772 0.013432142 -0.011337979 -19.291376 0 92000 -19.291376 -19.291376 0.0019542609 0.0070806062 0.00044358232 -0.0016614058 -19.291376 0 92100 -19.291376 -19.291376 -0.0042840443 -0.010914202 0.0011563289 -0.0030942593 -19.291376 0 92200 -19.291376 -19.291376 0.0056522532 0.0072201802 0.0041435333 0.0055930462 -19.291376 0 92300 -19.291376 -19.291376 0.0012763788 -0.00070915285 0.0008744091 0.0036638801 -19.291376 0 92305 -19.291376 -19.291376 -0.00184384 -0.0030621801 -0.002717448 0.00024810799 -19.291376 0 Loop time of 4.59925 on 1 procs for 729 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2910792113 -19.2913756585 -19.2913756585 Force two-norm initial, final = 0.0955589 1.72694e-05 Force max component initial, final = 0.0832803 1.28615e-05 Final line search alpha, max atom move = 1 1.28615e-05 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4161 | 4.4161 | 4.4161 | 0.0 | 96.02 Neigh | 0.041141 | 0.041141 | 0.041141 | 0.0 | 0.89 Comm | 0.037403 | 0.037403 | 0.037403 | 0.0 | 0.81 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.02 Other | | 0.1037 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43857 ave 43857 max 43857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43857 Ave neighs/atom = 378.078 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92305 -19.297864 -19.297864 -7.8962644 7.6397389 -10.217939 -21.110593 -19.297864 0 92400 -19.298198 -19.298198 0.12909391 0.12889161 0.10753597 0.15085415 -19.298198 0 92500 -19.298201 -19.298201 -0.10631808 -0.090392941 -0.22138392 -0.007177375 -19.298201 0 92600 -19.298201 -19.298201 0.012479887 0.024098199 0.018389145 -0.0050476838 -19.298201 0 92700 -19.298201 -19.298201 -0.0023118567 -0.0025522199 -0.0041707899 -0.00021256027 -19.298201 0 92800 -19.298201 -19.298201 0.00011399362 -0.0001740395 0.00017250091 0.00034351944 -19.298201 0 92827 -19.298201 -19.298201 0.00094450513 0.0010896665 0.00084532318 0.00089852572 -19.298201 0 Loop time of 3.30413 on 1 procs for 522 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.297864185 -19.2982009713 -19.2982009713 Force two-norm initial, final = 0.104999 6.93178e-06 Force max component initial, final = 0.0886776 4.57543e-06 Final line search alpha, max atom move = 1 4.57543e-06 Iterations, force evaluations = 522 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.166 | 3.166 | 3.166 | 0.0 | 95.82 Neigh | 0.03427 | 0.03427 | 0.03427 | 0.0 | 1.04 Comm | 0.027755 | 0.027755 | 0.027755 | 0.0 | 0.84 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.02 Other | | 0.0754 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43649 ave 43649 max 43649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43649 Ave neighs/atom = 376.284 Neighbor list builds = 37 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92827 -19.30405 -19.30405 -6.9450624 9.3382445 -11.625411 -18.54802 -19.30405 0 92900 -19.304316 -19.304316 -0.38146304 -0.18778262 -0.15600536 -0.80060113 -19.304316 0 93000 -19.304321 -19.304321 0.038938041 0.026826203 0.082674826 0.0073130951 -19.304321 0 93100 -19.304321 -19.304321 0.00075798919 0.0030986328 -0.00091813145 9.3466202e-05 -19.304321 0 93200 -19.304321 -19.304321 7.7718644e-05 -4.8588794e-05 -0.00080045288 0.0010821976 -19.304321 0 93300 -19.304321 -19.304321 -0.00016204873 0.0006653112 -0.00089564319 -0.00025581421 -19.304321 0 93400 -19.304321 -19.304321 4.2495595e-05 7.2738986e-06 6.204171e-06 0.00011400872 -19.304321 0 93500 -19.304321 -19.304321 -9.2275961e-06 -1.5368609e-05 -2.0675511e-06 -1.0246628e-05 -19.304321 0 93533 -19.304321 -19.304321 5.1490615e-10 1.4896128e-08 -7.9281593e-11 -1.3272128e-08 -19.304321 0 Loop time of 4.47341 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3040502931 -19.3043213219 -19.3043213219 Force two-norm initial, final = 0.101107 3.48491e-09 Force max component initial, final = 0.0778948 6.52853e-10 Final line search alpha, max atom move = 0.5 3.26426e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3032 | 4.3032 | 4.3032 | 0.0 | 96.19 Neigh | 0.03042 | 0.03042 | 0.03042 | 0.0 | 0.68 Comm | 0.036391 | 0.036391 | 0.036391 | 0.0 | 0.81 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.00 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.02 Other | | 0.1025 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43617 ave 43617 max 43617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43617 Ave neighs/atom = 376.009 Neighbor list builds = 31 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93533 -19.308064 -19.308064 -4.4090501 11.018331 -12.42041 -11.825072 -19.308064 0 93600 -19.308179 -19.308179 0.15058623 0.074685982 0.29408146 0.082991228 -19.308179 0 93700 -19.308182 -19.308182 0.095904851 0.12657964 0.11978044 0.041354468 -19.308182 0 93800 -19.308182 -19.308182 0.022982646 -0.025100874 -0.016865105 0.11091392 -19.308182 0 93900 -19.308182 -19.308182 0.0094161814 -0.030307139 0.012262525 0.046293158 -19.308182 0 94000 -19.308182 -19.308182 -0.0075256889 -0.0047670051 -0.011590792 -0.0062192696 -19.308182 0 94100 -19.308182 -19.308182 -0.00025880498 -0.0010100872 0.0026720419 -0.0024383696 -19.308182 0 94200 -19.308182 -19.308182 0.00028834409 0.00033381093 0.00027723547 0.00025398586 -19.308182 0 94300 -19.308182 -19.308182 -9.2530588e-05 -9.2949897e-05 1.0618887e-05 -0.00019526076 -19.308182 0 94400 -19.308182 -19.308182 -3.467303e-06 -5.8436647e-06 2.2590969e-05 -2.7149213e-05 -19.308182 0 94500 -19.308182 -19.308182 1.829674e-07 2.0747555e-07 2.8560282e-07 5.5823825e-08 -19.308182 0 94600 -19.308182 -19.308182 8.382964e-09 3.741274e-08 -1.8079123e-08 5.8152742e-09 -19.308182 0 94700 -19.308182 -19.308182 5.7484295e-09 3.0463321e-09 -5.6074154e-09 1.9806372e-08 -19.308182 0 94777 -19.308182 -19.308182 1.5401108e-10 -5.2677144e-09 1.6246918e-08 -1.0517171e-08 -19.308182 0 Loop time of 7.74305 on 1 procs for 1244 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3080642818 -19.3081824661 -19.3081824661 Force two-norm initial, final = 0.0861477 8.52179e-11 Force max component initial, final = 0.0521506 6.82241e-11 Final line search alpha, max atom move = 1 6.82241e-11 Iterations, force evaluations = 1244 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4886 | 7.4886 | 7.4886 | 0.0 | 96.71 Neigh | 0.013887 | 0.013887 | 0.013887 | 0.0 | 0.18 Comm | 0.060686 | 0.060686 | 0.060686 | 0.0 | 0.78 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.0013549 | 0.0013549 | 0.0013549 | 0.0 | 0.02 Other | | 0.1783 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43617 ave 43617 max 43617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43617 Ave neighs/atom = 376.009 Neighbor list builds = 15 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94777 -19.308048 -19.308048 0.18251648 12.466485 -12.258142 0.33920698 -19.308048 0 94800 -19.308062 -19.308062 -0.0017925411 -0.00095851988 -0.0017066757 -0.0027124278 -19.308062 0 94900 -19.308062 -19.308062 -3.4656828e-05 -5.3077653e-05 3.1912777e-05 -8.2805608e-05 -19.308062 0 95000 -19.308062 -19.308062 -7.6373711e-07 -3.3265006e-07 -2.1535814e-06 1.9502017e-07 -19.308062 0 95100 -19.308062 -19.308062 -1.6256748e-07 -2.011171e-07 -2.8452578e-08 -2.5813276e-07 -19.308062 0 95200 -19.308062 -19.308062 5.0908133e-09 3.7635336e-10 5.4223064e-09 9.4737802e-09 -19.308062 0 95300 -19.308062 -19.308062 -7.5936571e-10 1.4079582e-08 -1.68172e-08 4.5952116e-10 -19.308062 0 95375 -19.308062 -19.308062 6.1499329e-12 1.3231362e-10 1.6124307e-11 -1.2998813e-10 -19.308062 0 Loop time of 3.73709 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3080480299 -19.3080616005 -19.3080616005 Force two-norm initial, final = 0.0734151 8.43173e-13 Force max component initial, final = 0.0523376 5.55346e-13 Final line search alpha, max atom move = 1 5.55346e-13 Iterations, force evaluations = 598 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.621 | 3.621 | 3.621 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028837 | 0.028837 | 0.028837 | 0.0 | 0.77 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.02 Other | | 0.08643 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43614 ave 43614 max 43614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43614 Ave neighs/atom = 375.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95375 -19.302553 -19.302553 6.4611813 13.049732 -10.951306 17.285118 -19.302553 0 95400 -19.302754 -19.302754 -0.63567157 -0.5108916 -0.88574088 -0.51038222 -19.302754 0 95500 -19.302773 -19.302773 -0.090063209 -0.20180886 0.0026060432 -0.070986811 -19.302773 0 95600 -19.302773 -19.302773 0.00047254565 0.001138396 0.00067397585 -0.00039473486 -19.302773 0 95700 -19.302773 -19.302773 1.5991534e-05 0.00010169827 6.1031656e-05 -0.00011475533 -19.302773 0 95733 -19.302773 -19.302773 -4.4312242e-07 1.0407723e-05 -1.0875503e-05 -8.6158692e-07 -19.302773 0 Loop time of 2.19052 on 1 procs for 358 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3025534441 -19.3027732937 -19.3027732937 Force two-norm initial, final = 0.102902 1.52656e-07 Force max component initial, final = 0.0725679 4.56775e-08 Final line search alpha, max atom move = 0.5 2.28387e-08 Iterations, force evaluations = 358 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0961 | 2.0961 | 2.0961 | 0.0 | 95.69 Neigh | 0.025429 | 0.025429 | 0.025429 | 0.0 | 1.16 Comm | 0.018589 | 0.018589 | 0.018589 | 0.0 | 0.85 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.02 Other | | 0.04988 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43654 ave 43654 max 43654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43654 Ave neighs/atom = 376.328 Neighbor list builds = 26 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95733 -19.29155 -19.29155 13.095031 12.210228 -8.7561759 35.831042 -19.29155 0 95800 -19.292386 -19.292386 0.29294899 0.28512555 0.31951151 0.27420992 -19.292386 0 95900 -19.292402 -19.292402 -0.092068635 0.00079057877 -0.28884918 0.011852699 -19.292402 0 96000 -19.292403 -19.292403 0.00083030116 0.00088632512 -0.00077097792 0.0023755563 -19.292403 0 96100 -19.292403 -19.292403 -0.0012736651 -0.0029125445 0.00044400991 -0.0013524609 -19.292403 0 96200 -19.292403 -19.292403 -4.1390478e-07 2.8989258e-05 1.0431795e-05 -4.0662767e-05 -19.292403 0 96300 -19.292403 -19.292403 2.9449767e-07 1.740258e-06 -9.2124389e-07 6.4478903e-08 -19.292403 0 96329 -19.292403 -19.292403 7.4866996e-09 -1.5139968e-11 1.7788249e-08 4.6869896e-09 -19.292403 0 Loop time of 3.73815 on 1 procs for 596 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2915496618 -19.292402601 -19.292402601 Force two-norm initial, final = 0.165824 1.87527e-10 Force max component initial, final = 0.150454 7.47321e-11 Final line search alpha, max atom move = 1 7.47321e-11 Iterations, force evaluations = 596 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5849 | 3.5849 | 3.5849 | 0.0 | 95.90 Neigh | 0.037894 | 0.037894 | 0.037894 | 0.0 | 1.01 Comm | 0.030762 | 0.030762 | 0.030762 | 0.0 | 0.82 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.02 Other | | 0.08381 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43598 ave 43598 max 43598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43598 Ave neighs/atom = 375.845 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96329 -19.276677 -19.276677 18.363133 9.922601 -6.2664338 51.433232 -19.276677 0 96400 -19.278255 -19.278255 2.0406678 3.3384767 0.32022997 2.4632967 -19.278255 0 96500 -19.278319 -19.278319 0.064817752 0.028278407 -0.050681305 0.21685615 -19.278319 0 96600 -19.278319 -19.278319 0.064977898 0.067676647 0.035764326 0.091492721 -19.278319 0 96700 -19.27832 -19.27832 0.011487088 0.033325946 0.017433172 -0.016297853 -19.27832 0 96800 -19.27832 -19.27832 -8.8134698e-05 -0.0003467547 -0.00023190733 0.00031425793 -19.27832 0 96900 -19.27832 -19.27832 -4.3899768e-05 -0.00010244579 0.00016991262 -0.00019916612 -19.27832 0 97000 -19.27832 -19.27832 0.00017594405 0.00018109673 -4.1536005e-05 0.00038827142 -19.27832 0 97035 -19.27832 -19.27832 -1.1320154e-08 -2.1413156e-07 1.001084e-07 8.0062702e-08 -19.27832 0 Loop time of 4.43356 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2766767115 -19.2783197519 -19.2783197519 Force two-norm initial, final = 0.225565 7.21638e-08 Force max component initial, final = 0.216043 1.75856e-08 Final line search alpha, max atom move = 0.5 8.79279e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2426 | 4.2426 | 4.2426 | 0.0 | 95.69 Neigh | 0.053225 | 0.053225 | 0.053225 | 0.0 | 1.20 Comm | 0.036902 | 0.036902 | 0.036902 | 0.0 | 0.83 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.00 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.02 Other | | 0.09985 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43574 ave 43574 max 43574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43574 Ave neighs/atom = 375.638 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97035 -19.260198 -19.260198 21.326218 6.9479106 -4.0280169 61.058759 -19.260198 0 97100 -19.262327 -19.262327 -0.16662084 -0.43900586 0.044715271 -0.10557192 -19.262327 0 97200 -19.26239 -19.26239 0.072100688 0.086184219 0.00040258147 0.12971526 -19.26239 0 97300 -19.262391 -19.262391 0.0064293583 0.013036416 -0.012335603 0.018587262 -19.262391 0 97400 -19.262391 -19.262391 -0.0056715221 -0.0091717179 -0.0036572178 -0.0041856306 -19.262391 0 97500 -19.262391 -19.262391 -0.0014193429 -0.0019007548 -0.0004311244 -0.0019261494 -19.262391 0 97600 -19.262391 -19.262391 -9.3357309e-05 -0.00037173176 0.00091703614 -0.00082537631 -19.262391 0 97700 -19.262391 -19.262391 -4.3113969e-06 -5.2179128e-05 3.0983625e-05 8.2613125e-06 -19.262391 0 97741 -19.262391 -19.262391 -5.7655408e-08 -6.6025165e-08 -4.6174973e-08 -6.0766087e-08 -19.262391 0 Loop time of 4.49565 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2601979623 -19.2623908227 -19.2623908227 Force two-norm initial, final = 0.26346 1.34397e-08 Force max component initial, final = 0.256601 3.76931e-09 Final line search alpha, max atom move = 0.5 1.88465e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2936 | 4.2936 | 4.2936 | 0.0 | 95.50 Neigh | 0.062078 | 0.062078 | 0.062078 | 0.0 | 1.38 Comm | 0.037647 | 0.037647 | 0.037647 | 0.0 | 0.84 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.00 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.02 Other | | 0.1014 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43546 ave 43546 max 43546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43546 Ave neighs/atom = 375.397 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97741 -19.243868 -19.243868 22.147599 4.1363178 -2.339 64.64548 -19.243868 0 97800 -19.246092 -19.246092 -0.48389158 -0.50497297 -0.49255657 -0.4541452 -19.246092 0 97900 -19.246213 -19.246213 -0.087021448 -0.084899028 -0.092661357 -0.083503958 -19.246213 0 98000 -19.246233 -19.246233 0.15849536 0.22271255 0.15412414 0.09864939 -19.246233 0 98100 -19.246233 -19.246233 0.033440954 0.033766814 0.030822091 0.035733957 -19.246233 0 98200 -19.246233 -19.246233 -3.8316415e-05 0.00043517743 9.0350202e-06 -0.00055916169 -19.246233 0 98300 -19.246233 -19.246233 7.4141787e-05 -1.4066164e-05 -7.0702064e-05 0.00030719359 -19.246233 0 98400 -19.246233 -19.246233 -2.1081464e-06 -1.9290124e-06 -2.4332893e-06 -1.9621374e-06 -19.246233 0 98466 -19.246233 -19.246233 3.4624633e-08 3.094078e-08 3.0475095e-08 4.2458024e-08 -19.246233 0 Loop time of 4.5471 on 1 procs for 725 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2438680266 -19.246233177 -19.246233177 Force two-norm initial, final = 0.277329 1.00171e-09 Force max component initial, final = 0.271832 2.12835e-10 Final line search alpha, max atom move = 0.5 1.06418e-10 Iterations, force evaluations = 725 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3262 | 4.3262 | 4.3262 | 0.0 | 95.14 Neigh | 0.076433 | 0.076433 | 0.076433 | 0.0 | 1.68 Comm | 0.040127 | 0.040127 | 0.040127 | 0.0 | 0.88 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.00 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.02 Other | | 0.1034 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 82 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98466 -19.228705 -19.228705 20.933795 1.1640282 -1.2538704 62.891227 -19.228705 0 98500 -19.230706 -19.230706 -2.8305036 -3.4482705 -10.770168 5.7269278 -19.230706 0 98600 -19.230908 -19.230908 0.022939181 0.068653011 -0.097216599 0.097381132 -19.230908 0 98700 -19.23091 -19.23091 0.014895979 0.018141481 0.032253651 -0.0057071949 -19.23091 0 98800 -19.23091 -19.23091 0.024842843 -0.034491882 0.061203807 0.047816603 -19.23091 0 98900 -19.23091 -19.23091 0.000462763 -0.0022753935 -0.00015749861 0.0038211811 -19.23091 0 99000 -19.23091 -19.23091 3.1342424e-05 -0.0004451594 0.00011748967 0.000421697 -19.23091 0 99100 -19.23091 -19.23091 8.0686875e-06 7.6304151e-06 -7.5035424e-05 9.1611072e-05 -19.23091 0 99162 -19.23091 -19.23091 2.2757376e-06 -1.2322936e-06 1.0239062e-05 -2.1795557e-06 -19.23091 0 Loop time of 4.46954 on 1 procs for 696 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2287047154 -19.2309101753 -19.2309101753 Force two-norm initial, final = 0.269249 4.53478e-08 Force max component initial, final = 0.264623 4.31066e-08 Final line search alpha, max atom move = 1 4.31066e-08 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2582 | 4.2582 | 4.2582 | 0.0 | 95.27 Neigh | 0.070301 | 0.070301 | 0.070301 | 0.0 | 1.57 Comm | 0.038678 | 0.038678 | 0.038678 | 0.0 | 0.87 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.00 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.02 Other | | 0.1014 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 78 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99162 -19.215118 -19.215118 19.255726 -0.30965197 -0.53410318 58.610932 -19.215118 0 99200 -19.216846 -19.216846 -0.88995939 -1.4871808 -0.64686757 -0.53582977 -19.216846 0 99300 -19.216999 -19.216999 0.43242339 0.29340744 0.21074969 0.79311304 -19.216999 0 99400 -19.217006 -19.217006 -0.060845165 -0.15765426 0.1938845 -0.21876573 -19.217006 0 99500 -19.217007 -19.217007 -0.24821679 -0.36411835 0.040700379 -0.4212324 -19.217007 0 99600 -19.217011 -19.217011 0.00044487481 -0.002760143 -0.001590766 0.0056855335 -19.217011 0 99700 -19.217011 -19.217011 0.00010411304 0.00078255185 -0.00018247101 -0.00028774172 -19.217011 0 99764 -19.217011 -19.217011 7.6483577e-05 -0.00017370602 5.8666933e-05 0.00034448982 -19.217011 0 Loop time of 3.80517 on 1 procs for 602 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2151178435 -19.2170110063 -19.2170110063 Force two-norm initial, final = 0.250855 3.33564e-06 Force max component initial, final = 0.246767 1.45034e-06 Final line search alpha, max atom move = 1 1.45034e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6206 | 3.6206 | 3.6206 | 0.0 | 95.15 Neigh | 0.063362 | 0.063362 | 0.063362 | 0.0 | 1.67 Comm | 0.033387 | 0.033387 | 0.033387 | 0.0 | 0.88 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.00 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.02 Other | | 0.087 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 70 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99764 -19.203262 -19.203262 17.257221 -1.2034678 -0.14594944 53.12108 -19.203262 0 99800 -19.204656 -19.204656 -1.7482955 -3.5732984 -0.16938016 -1.5022079 -19.204656 0 99900 -19.20479 -19.20479 0.10723664 0.11049185 0.054873457 0.1563446 -19.20479 0 100000 -19.204793 -19.204793 0.013675901 -0.016353094 -0.043969346 0.10135014 -19.204793 0 100100 -19.204793 -19.204793 -0.0053357881 -0.0051707569 0.017789758 -0.028626366 -19.204793 0 100200 -19.204793 -19.204793 0.0058307009 0.015003951 0.0002824849 0.0022056663 -19.204793 0 100300 -19.204793 -19.204793 0.0055205498 0.0083786342 0.0019705599 0.0062124554 -19.204793 0 100400 -19.204793 -19.204793 -0.0032248406 -0.0084415487 -0.0033665552 0.0021335821 -19.204793 0 100500 -19.204793 -19.204793 0.0032869601 0.0044069189 0.0055686803 -0.00011471873 -19.204793 0 100572 -19.204793 -19.204793 -2.012832e-05 2.5109002e-05 0.00022643189 -0.00031192585 -19.204793 0 Loop time of 5.17753 on 1 procs for 808 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2032615002 -19.2047931981 -19.2047931981 Force two-norm initial, final = 0.227361 1.69473e-06 Force max component initial, final = 0.223787 1.31405e-06 Final line search alpha, max atom move = 1 1.31405e-06 Iterations, force evaluations = 808 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9489 | 4.9489 | 4.9489 | 0.0 | 95.58 Neigh | 0.065539 | 0.065539 | 0.065539 | 0.0 | 1.27 Comm | 0.043949 | 0.043949 | 0.043949 | 0.0 | 0.85 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.02 Other | | 0.1181 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100572 -19.193152 -19.193152 14.735935 -1.8587265 0.031192879 46.035338 -19.193152 0 100600 -19.194191 -19.194191 0.54721506 -1.3680207 0.5278961 2.4817698 -19.194191 0 100700 -19.194314 -19.194314 -0.0342267 -0.12269151 0.11503379 -0.095022382 -19.194314 0 100800 -19.194316 -19.194316 0.015418011 0.044487284 -0.040535884 0.042302632 -19.194316 0 100900 -19.194316 -19.194316 0.010585524 0.043773594 0.001363224 -0.013380245 -19.194316 0 101000 -19.194316 -19.194316 -0.0027776146 -0.0060513222 0.00051029645 -0.0027918181 -19.194316 0 101100 -19.194316 -19.194316 -0.00257571 0.0015574425 -0.006647892 -0.0026366806 -19.194316 0 101200 -19.194316 -19.194316 -0.00094773055 -0.0035580706 0.0021009119 -0.0013860329 -19.194316 0 101300 -19.194316 -19.194316 9.7897741e-05 -5.8936033e-05 -0.00033275488 0.00068538413 -19.194316 0 101400 -19.194316 -19.194316 -4.5491046e-05 -0.00038551148 -8.8871119e-05 0.00033790946 -19.194316 0 101500 -19.194316 -19.194316 -7.1568775e-05 -8.3815398e-05 -7.5435043e-05 -5.5455884e-05 -19.194316 0 101600 -19.194316 -19.194316 -2.1873012e-05 -2.582643e-05 -1.2135449e-05 -2.7657157e-05 -19.194316 0 101629 -19.194316 -19.194316 -6.9981013e-08 -6.6154422e-08 -7.9746533e-08 -6.4042084e-08 -19.194316 0 Loop time of 6.56297 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1931516117 -19.1943158365 -19.1943158365 Force two-norm initial, final = 0.197191 1.54486e-08 Force max component initial, final = 0.194045 3.93045e-09 Final line search alpha, max atom move = 0.5 1.96523e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3201 | 6.3201 | 6.3201 | 0.0 | 96.30 Neigh | 0.037755 | 0.037755 | 0.037755 | 0.0 | 0.58 Comm | 0.053096 | 0.053096 | 0.053096 | 0.0 | 0.81 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.00121 | 0.00121 | 0.00121 | 0.0 | 0.02 Other | | 0.1506 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101629 -19.184683 -19.184683 12.213529 -2.2814431 0.059306593 38.862724 -19.184683 0 101700 -19.185505 -19.185505 -0.24408334 -0.16266126 -0.43419665 -0.13539211 -19.185505 0 101800 -19.185523 -19.185523 -0.19007801 -0.094246472 -0.23139307 -0.2445945 -19.185523 0 101900 -19.185524 -19.185524 -0.051741598 -0.12434226 0.01413487 -0.045017408 -19.185524 0 102000 -19.185524 -19.185524 0.0057082498 -0.043393718 0.053473789 0.0070446785 -19.185524 0 102100 -19.185524 -19.185524 0.0074736473 -0.018595944 0.020081541 0.020935345 -19.185524 0 102200 -19.185524 -19.185524 0.00054653737 -0.0035025377 0.0043932876 0.00074886224 -19.185524 0 102300 -19.185524 -19.185524 0.001524818 0.001598951 0.0038371174 -0.00086161432 -19.185524 0 102400 -19.185524 -19.185524 2.29581e-05 6.7992891e-05 7.6810632e-05 -7.5929222e-05 -19.185524 0 102500 -19.185524 -19.185524 -2.9224842e-07 -1.0284666e-06 -7.8586421e-07 9.3758554e-07 -19.185524 0 102600 -19.185524 -19.185524 1.2209707e-07 2.6299087e-07 1.5992576e-07 -5.6625414e-08 -19.185524 0 102647 -19.185524 -19.185524 -8.9173887e-09 -1.1802161e-09 -2.9741152e-09 -2.2597835e-08 -19.185524 0 Loop time of 6.2436 on 1 procs for 1018 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1846830223 -19.1855236897 -19.1855236897 Force two-norm initial, final = 0.16665 1.1998e-10 Force max component initial, final = 0.163893 9.53003e-11 Final line search alpha, max atom move = 1 9.53003e-11 Iterations, force evaluations = 1018 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0076 | 6.0076 | 6.0076 | 0.0 | 96.22 Neigh | 0.041464 | 0.041464 | 0.041464 | 0.0 | 0.66 Comm | 0.050593 | 0.050593 | 0.050593 | 0.0 | 0.81 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0011795 | 0.0011795 | 0.0011795 | 0.0 | 0.02 Other | | 0.1426 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102647 -19.177767 -19.177767 9.9011961 -2.3445111 0.15209214 31.896007 -19.177767 0 102700 -19.178311 -19.178311 0.19526404 0.17278394 0.24491906 0.1680891 -19.178311 0 102800 -19.178339 -19.178339 0.084842703 0.14135891 -0.043918585 0.15708778 -19.178339 0 102900 -19.17834 -19.17834 0.043979115 0.2825035 -0.10174995 -0.048816199 -19.17834 0 103000 -19.178341 -19.178341 -0.00096399738 0.023528931 -0.03396325 0.0075423263 -19.178341 0 103100 -19.178341 -19.178341 -0.0033446983 -0.0054777873 -0.0075833303 0.0030270226 -19.178341 0 103200 -19.178341 -19.178341 -0.002064147 -0.0020169352 -0.0010029384 -0.0031725675 -19.178341 0 103300 -19.178341 -19.178341 -0.0030936325 -0.0014935625 0.00065233978 -0.0084396748 -19.178341 0 103400 -19.178341 -19.178341 0.00057319483 0.00049271287 0.00054350815 0.00068336346 -19.178341 0 103500 -19.178341 -19.178341 -0.0009739824 -0.0014232324 -0.0013867416 -0.00011197322 -19.178341 0 103600 -19.178341 -19.178341 0.00032576116 0.00046220951 0.00051613749 -1.0635289e-06 -19.178341 0 103700 -19.178341 -19.178341 -8.1479953e-05 -6.0092486e-05 -6.3452012e-05 -0.00012089536 -19.178341 0 103704 -19.178341 -19.178341 4.0428646e-07 9.681362e-06 -8.2518736e-06 -2.1662907e-07 -19.178341 0 Loop time of 6.57506 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1777669839 -19.1783405109 -19.1783405109 Force two-norm initial, final = 0.136928 4.93421e-07 Force max component initial, final = 0.134571 1.15288e-07 Final line search alpha, max atom move = 0.5 5.76439e-08 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3377 | 6.3377 | 6.3377 | 0.0 | 96.39 Neigh | 0.034912 | 0.034912 | 0.034912 | 0.0 | 0.53 Comm | 0.052285 | 0.052285 | 0.052285 | 0.0 | 0.80 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.0011177 | 0.0011177 | 0.0011177 | 0.0 | 0.02 Other | | 0.1488 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103704 -19.172322 -19.172322 7.8190185 -2.0332893 0.30042128 25.189923 -19.172322 0 103800 -19.172683 -19.172683 0.48658987 0.17061007 0.872317 0.41684253 -19.172683 0 103900 -19.172684 -19.172684 0.046716086 0.055090898 0.16724859 -0.082191227 -19.172684 0 104000 -19.172684 -19.172684 0.029651355 0.064341531 -0.020506318 0.045118852 -19.172684 0 104100 -19.172684 -19.172684 -0.0040356805 -0.0004174388 0.00056653216 -0.012256135 -19.172684 0 104200 -19.172684 -19.172684 -0.0058432051 0.006761584 -0.0015131892 -0.02277801 -19.172684 0 104300 -19.172684 -19.172684 -0.0048834963 0.0033435431 -0.0030276288 -0.014966403 -19.172684 0 104400 -19.172684 -19.172684 -0.0082004324 0.0011625661 -0.007787717 -0.017976146 -19.172684 0 104500 -19.172684 -19.172684 -0.00087758102 -0.0022923246 -0.0015730914 0.001232673 -19.172684 0 104600 -19.172684 -19.172684 -0.00010812928 0.001168763 0.00065275767 -0.0021459085 -19.172684 0 104700 -19.172684 -19.172684 0.00091818194 0.00012861837 0.00031030056 0.0023156269 -19.172684 0 104800 -19.172684 -19.172684 -0.0003994042 -9.2282516e-05 -0.00067156788 -0.00043436221 -19.172684 0 104900 -19.172684 -19.172684 -7.9639712e-05 -2.4450623e-05 -0.00013968025 -7.4788266e-05 -19.172684 0 105000 -19.172684 -19.172684 -2.8669112e-05 -7.9894241e-05 1.7493862e-05 -2.3606958e-05 -19.172684 0 105100 -19.172684 -19.172684 -1.9253909e-06 -2.8676449e-06 -5.7776358e-07 -2.3307644e-06 -19.172684 0 105136 -19.172684 -19.172684 2.4540621e-10 -4.7436642e-07 7.6109977e-07 -2.8599713e-07 -19.172684 0 Loop time of 9.01601 on 1 procs for 1432 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1723216117 -19.1726842265 -19.1726842265 Force two-norm initial, final = 0.108216 5.73519e-09 Force max component initial, final = 0.106316 3.2131e-09 Final line search alpha, max atom move = 0.5 1.60655e-09 Iterations, force evaluations = 1432 2858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7106 | 8.7106 | 8.7106 | 0.0 | 96.61 Neigh | 0.027743 | 0.027743 | 0.027743 | 0.0 | 0.31 Comm | 0.070019 | 0.070019 | 0.070019 | 0.0 | 0.78 Output | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.00 Modify | 0.0015957 | 0.0015957 | 0.0015957 | 0.0 | 0.02 Other | | 0.2057 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105136 -19.168268 -19.168268 5.7827444 -1.5484138 0.13966392 18.756983 -19.168268 0 105200 -19.168467 -19.168467 0.18753655 0.017124444 -0.26817436 0.81365956 -19.168467 0 105300 -19.168471 -19.168471 -0.069017484 0.051545532 -0.19131896 -0.067279026 -19.168471 0 105400 -19.168471 -19.168471 0.0064507083 0.040197846 -0.031270954 0.010425233 -19.168471 0 105500 -19.168471 -19.168471 0.00039453219 0.0016225264 0.0010744783 -0.0015134081 -19.168471 0 105600 -19.168471 -19.168471 1.401247e-05 6.2356033e-05 -4.8039941e-06 -1.5514628e-05 -19.168471 0 105700 -19.168471 -19.168471 -4.2244026e-06 -3.3032375e-06 -1.0229902e-05 8.5993202e-07 -19.168471 0 105800 -19.168471 -19.168471 5.8804343e-08 1.6716903e-07 -1.1622322e-07 1.2546721e-07 -19.168471 0 105842 -19.168471 -19.168471 -2.3319575e-10 -9.2822774e-10 5.2734217e-10 -2.9870167e-10 -19.168471 0 Loop time of 4.45456 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1682676763 -19.1684712746 -19.1684712746 Force two-norm initial, final = 0.0805921 6.73444e-11 Force max component initial, final = 0.0791881 1.70894e-11 Final line search alpha, max atom move = 0.5 8.54469e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3041 | 4.3041 | 4.3041 | 0.0 | 96.62 Neigh | 0.01315 | 0.01315 | 0.01315 | 0.0 | 0.30 Comm | 0.034725 | 0.034725 | 0.034725 | 0.0 | 0.78 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.02 Other | | 0.1016 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105842 -19.165549 -19.165549 3.7017875 -1.1408861 -0.07454315 12.320792 -19.165549 0 105900 -19.165635 -19.165635 0.10473201 0.20798667 0.20635323 -0.10014389 -19.165635 0 106000 -19.16564 -19.16564 -0.095275987 -0.021221307 -0.085468356 -0.1791383 -19.16564 0 106100 -19.16564 -19.16564 -0.0049669216 -0.035541332 -0.030257451 0.050898019 -19.16564 0 106200 -19.16564 -19.16564 0.03071208 0.032923107 0.0093805001 0.049832633 -19.16564 0 106300 -19.16564 -19.16564 -0.0010212925 -0.001345792 -0.00086723678 -0.00085084867 -19.16564 0 106400 -19.16564 -19.16564 -0.00099615299 -0.0021812958 -0.0006763318 -0.00013083142 -19.16564 0 106500 -19.16564 -19.16564 -0.00080339896 -0.0006152364 -0.00095010997 -0.00084485051 -19.16564 0 106600 -19.16564 -19.16564 -7.172508e-06 -2.1147258e-07 -3.738549e-06 -1.7567503e-05 -19.16564 0 106687 -19.16564 -19.16564 1.8243132e-07 -5.8817964e-07 -2.6936611e-08 1.1624102e-06 -19.16564 0 Loop time of 5.39237 on 1 procs for 845 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1655489305 -19.1656404469 -19.1656404469 Force two-norm initial, final = 0.0530088 1.061e-08 Force max component initial, final = 0.0520274 4.90856e-09 Final line search alpha, max atom move = 1 4.90856e-09 Iterations, force evaluations = 845 1689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2137 | 5.2137 | 5.2137 | 0.0 | 96.69 Neigh | 0.010554 | 0.010554 | 0.010554 | 0.0 | 0.20 Comm | 0.042096 | 0.042096 | 0.042096 | 0.0 | 0.78 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.02 Other | | 0.1248 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106687 -19.164131 -19.164131 1.8923961 -0.58566135 -0.11138141 6.374231 -19.164131 0 106700 -19.16415 -19.16415 -0.10340575 -0.16968556 0.013481792 -0.15401349 -19.16415 0 106800 -19.164155 -19.164155 -0.039511826 -0.003987353 -0.043474889 -0.071073235 -19.164155 0 106900 -19.164156 -19.164156 -0.028527499 -0.023928163 0.017449053 -0.079103386 -19.164156 0 107000 -19.164156 -19.164156 -0.0037081051 -0.005097485 -0.0077289158 0.0017020856 -19.164156 0 107100 -19.164156 -19.164156 -0.0068723592 -0.0025403708 -0.01490052 -0.0031761862 -19.164156 0 107200 -19.164156 -19.164156 -2.2339607e-06 -6.9889875e-05 -5.8898112e-05 0.0001220861 -19.164156 0 107300 -19.164156 -19.164156 6.3313262e-06 7.6085195e-06 3.7376409e-06 7.6478184e-06 -19.164156 0 107353 -19.164156 -19.164156 -1.0043823e-06 -6.9150633e-07 3.6617507e-08 -2.3582582e-06 -19.164156 0 Loop time of 4.13337 on 1 procs for 666 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1641305572 -19.1641556583 -19.1641556583 Force two-norm initial, final = 0.0274339 1.08073e-08 Force max component initial, final = 0.0269206 9.95977e-09 Final line search alpha, max atom move = 1 9.95977e-09 Iterations, force evaluations = 666 1331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9998 | 3.9998 | 3.9998 | 0.0 | 96.77 Neigh | 0.004863 | 0.004863 | 0.004863 | 0.0 | 0.12 Comm | 0.032498 | 0.032498 | 0.032498 | 0.0 | 0.79 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.02 Other | | 0.09523 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107353 -19.163991 -19.163991 0.22643362 0.017865288 -0.086164688 0.74760027 -19.163991 0 107400 -19.163991 -19.163991 -0.014659525 -0.037070428 0.014153468 -0.021061615 -19.163991 0 107500 -19.163991 -19.163991 -0.00075519567 0.0014063834 -0.0021397197 -0.0015322506 -19.163991 0 107600 -19.163991 -19.163991 -0.0003076851 0.00033258399 -0.00076254463 -0.00049309465 -19.163991 0 107700 -19.163991 -19.163991 -0.00029636055 -0.00081620413 -1.4476357e-05 -5.8401169e-05 -19.163991 0 107800 -19.163991 -19.163991 -4.1883078e-05 1.8825572e-05 -8.4082716e-05 -6.039209e-05 -19.163991 0 107900 -19.163991 -19.163991 -5.4168115e-05 4.7398308e-05 -9.6543013e-05 -0.00011335964 -19.163991 0 108000 -19.163991 -19.163991 -1.0517093e-05 5.1331835e-06 -1.07362e-05 -2.5948262e-05 -19.163991 0 108034 -19.163991 -19.163991 -1.3655136e-05 1.2802266e-05 2.3905466e-06 -5.6158221e-05 -19.163991 0 Loop time of 4.29552 on 1 procs for 681 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1639905005 -19.1639908423 -19.1639908423 Force two-norm initial, final = 0.00322383 2.63426e-07 Force max component initial, final = 0.00315762 2.37194e-07 Final line search alpha, max atom move = 1 2.37194e-07 Iterations, force evaluations = 681 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1621 | 4.1621 | 4.1621 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033072 | 0.033072 | 0.033072 | 0.0 | 0.77 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.02 Other | | 0.09939 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108034 -19.165111 -19.165111 -1.3835553 0.53189035 0.029162432 -4.7117186 -19.165111 0 108100 -19.165125 -19.165125 0.16232225 0.013305208 0.28006166 0.19359989 -19.165125 0 108200 -19.165125 -19.165125 -0.049246588 -0.021748373 -0.10714896 -0.018842434 -19.165125 0 108300 -19.165125 -19.165125 -0.023858851 -0.02283688 -0.022645948 -0.026093724 -19.165125 0 108400 -19.165126 -19.165126 0.0075165165 0.012519003 -0.012708491 0.022739038 -19.165126 0 108500 -19.165126 -19.165126 -0.0092649554 0.0034237955 -0.012498504 -0.018720158 -19.165126 0 108600 -19.165126 -19.165126 0.0035684404 0.003959921 0.0016741582 0.005071242 -19.165126 0 108700 -19.165126 -19.165126 -2.2036993e-05 -2.159364e-05 -1.9243309e-05 -2.5274031e-05 -19.165126 0 108749 -19.165126 -19.165126 -1.0046786e-08 -2.4080295e-07 1.0974232e-06 -8.8676059e-07 -19.165126 0 Loop time of 4.42823 on 1 procs for 715 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1651111409 -19.1651255281 -19.1651255281 Force two-norm initial, final = 0.0203233 1.04391e-08 Force max component initial, final = 0.019901 4.63496e-09 Final line search alpha, max atom move = 0.5 2.31748e-09 Iterations, force evaluations = 715 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2837 | 4.2837 | 4.2837 | 0.0 | 96.74 Neigh | 0.0059729 | 0.0059729 | 0.0059729 | 0.0 | 0.13 Comm | 0.034763 | 0.034763 | 0.034763 | 0.0 | 0.79 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.00 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.02 Other | | 0.1028 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108749 -19.167519 -19.167519 -3.2655892 0.80538274 -0.16241885 -10.439732 -19.167519 0 108800 -19.167584 -19.167584 0.27407232 0.31755657 0.44132224 0.063338148 -19.167584 0 108900 -19.167586 -19.167586 -0.073130227 0.14302052 -0.13941733 -0.22299388 -19.167586 0 109000 -19.167587 -19.167587 -0.029087204 -0.14739143 -0.01829871 0.078428526 -19.167587 0 109100 -19.167587 -19.167587 0.050794468 0.0047584959 0.088993958 0.05863095 -19.167587 0 109200 -19.167588 -19.167588 -0.0013786784 -0.0082134487 0.0033628988 0.00071451458 -19.167588 0 109300 -19.167588 -19.167588 -0.0093746666 -0.012167967 -0.0029220989 -0.013033934 -19.167588 0 109400 -19.167588 -19.167588 -0.0035202319 -0.0013912242 -0.0043837127 -0.0047857587 -19.167588 0 109500 -19.167588 -19.167588 4.1744694e-06 1.6967444e-05 0.00019176011 -0.00019620414 -19.167588 0 109600 -19.167588 -19.167588 4.1939767e-07 -1.1185324e-05 -2.6283554e-05 3.8727071e-05 -19.167588 0 109700 -19.167588 -19.167588 -3.8453088e-08 3.8994102e-07 3.9635132e-07 -9.016516e-07 -19.167588 0 109800 -19.167588 -19.167588 1.0915298e-10 1.7743552e-10 -3.4131943e-10 4.9134285e-10 -19.167588 0 109814 -19.167588 -19.167588 1.7390877e-10 -7.9531997e-11 6.513492e-11 5.3612339e-10 -19.167588 0 Loop time of 6.67103 on 1 procs for 1065 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1675190945 -19.1675876523 -19.1675876523 Force two-norm initial, final = 0.0448432 2.82838e-12 Force max component initial, final = 0.0440919 2.26429e-12 Final line search alpha, max atom move = 1 2.26429e-12 Iterations, force evaluations = 1065 2127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4554 | 6.4554 | 6.4554 | 0.0 | 96.77 Neigh | 0.010738 | 0.010738 | 0.010738 | 0.0 | 0.16 Comm | 0.051188 | 0.051188 | 0.051188 | 0.0 | 0.77 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.02 Other | | 0.1522 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109814 -19.171263 -19.171263 -4.8049226 1.2994895 -0.071547485 -15.64271 -19.171263 0 109900 -19.17142 -19.17142 -0.19247892 0.19786693 -0.44297646 -0.33232723 -19.17142 0 110000 -19.171422 -19.171422 0.14761694 0.13090655 0.24856648 0.063377782 -19.171422 0 110100 -19.171423 -19.171423 0.055508233 0.083072977 -0.0060701514 0.089521874 -19.171423 0 110200 -19.171423 -19.171423 0.0005189825 0.00073724811 0.00097523014 -0.00015553073 -19.171423 0 110300 -19.171423 -19.171423 0.0014453893 0.0028322518 -0.00065370624 0.0021576225 -19.171423 0 110345 -19.171423 -19.171423 -0.0003833206 -0.00050472658 3.8995949e-05 -0.00068423116 -19.171423 0 Loop time of 3.34633 on 1 procs for 531 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1712628729 -19.1714227259 -19.1714227259 Force two-norm initial, final = 0.0672372 5.59941e-06 Force max component initial, final = 0.0660577 2.88943e-06 Final line search alpha, max atom move = 1 2.88943e-06 Iterations, force evaluations = 531 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2149 | 3.2149 | 3.2149 | 0.0 | 96.07 Neigh | 0.027842 | 0.027842 | 0.027842 | 0.0 | 0.83 Comm | 0.027241 | 0.027241 | 0.027241 | 0.0 | 0.81 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.00 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.02 Other | | 0.07564 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110345 -19.176386 -19.176386 -6.6383284 1.5407241 -0.29681246 -21.158897 -19.176386 0 110400 -19.176665 -19.176665 -0.18470533 -0.41563645 -0.5100252 0.37154567 -19.176665 0 110500 -19.17668 -19.17668 -0.081654045 -0.61464549 0.17997227 0.18971109 -19.17668 0 110600 -19.176681 -19.176681 0.0069824169 0.056798573 -0.023931176 -0.011920146 -19.176681 0 110700 -19.176681 -19.176681 -0.039359594 -0.044580564 -0.042884271 -0.030613945 -19.176681 0 110800 -19.176681 -19.176681 -0.0027201833 -0.010939095 -0.0025417966 0.0053203413 -19.176681 0 110900 -19.176681 -19.176681 -0.00037726094 0.0016509417 -0.0005037772 -0.0022789473 -19.176681 0 111000 -19.176681 -19.176681 -0.00047987048 -0.00066058667 -0.00088276448 0.00010373969 -19.176681 0 111100 -19.176681 -19.176681 -0.00024962547 -0.00052945778 0.00015778394 -0.00037720256 -19.176681 0 111200 -19.176681 -19.176681 -1.2582031e-06 -9.5017693e-07 -1.2876456e-06 -1.5367868e-06 -19.176681 0 111300 -19.176681 -19.176681 -3.1776734e-08 -2.1517808e-09 -1.8931753e-08 -7.4246668e-08 -19.176681 0 111360 -19.176681 -19.176681 -2.2298806e-10 -1.2136118e-10 -2.4806878e-10 -2.9953423e-10 -19.176681 0 Loop time of 6.44535 on 1 procs for 1015 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1763860982 -19.1766813298 -19.1766813298 Force two-norm initial, final = 0.0908548 3.47787e-12 Force max component initial, final = 0.0893341 1.26464e-12 Final line search alpha, max atom move = 1 1.26464e-12 Iterations, force evaluations = 1015 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2049 | 6.2049 | 6.2049 | 0.0 | 96.27 Neigh | 0.041276 | 0.041276 | 0.041276 | 0.0 | 0.64 Comm | 0.051523 | 0.051523 | 0.051523 | 0.0 | 0.80 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.0011377 | 0.0011377 | 0.0011377 | 0.0 | 0.02 Other | | 0.1463 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111360 -19.182976 -19.182976 -8.1915708 1.893414 -0.092395826 -26.375731 -19.182976 0 111400 -19.183408 -19.183408 -2.9747287 0.81067154 -2.7750508 -6.9598068 -19.183408 0 111500 -19.183438 -19.183438 -0.31214699 -0.42747223 0.13649682 -0.64546556 -19.183438 0 111600 -19.183441 -19.183441 -0.13153663 -0.42393801 -0.13500761 0.16433573 -19.183441 0 111700 -19.183443 -19.183443 -0.13990075 -0.34842661 -0.209718 0.13844236 -19.183443 0 111800 -19.183444 -19.183444 0.0031006954 0.0014795615 0.0033905721 0.0044319528 -19.183444 0 111900 -19.183444 -19.183444 3.6281735e-07 -7.0802617e-06 9.5834315e-05 -8.7665601e-05 -19.183444 0 112000 -19.183444 -19.183444 1.4216128e-06 -7.7218452e-06 3.6158919e-05 -2.4172235e-05 -19.183444 0 112100 -19.183444 -19.183444 1.1641145e-07 1.2262711e-06 -3.2291733e-07 -5.5411941e-07 -19.183444 0 112200 -19.183444 -19.183444 -2.0938544e-10 -8.9171603e-10 -5.8219067e-10 8.4575037e-10 -19.183444 0 112273 -19.183444 -19.183444 4.1554265e-10 7.1804711e-10 -2.2091479e-10 7.4949562e-10 -19.183444 0 Loop time of 5.77266 on 1 procs for 913 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1829759355 -19.1834444748 -19.1834444748 Force two-norm initial, final = 0.113232 4.52738e-12 Force max component initial, final = 0.111329 3.16353e-12 Final line search alpha, max atom move = 1 3.16353e-12 Iterations, force evaluations = 913 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5564 | 5.5564 | 5.5564 | 0.0 | 96.25 Neigh | 0.03728 | 0.03728 | 0.03728 | 0.0 | 0.65 Comm | 0.04631 | 0.04631 | 0.04631 | 0.0 | 0.80 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.00 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.02 Other | | 0.1314 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112273 -19.191105 -19.191105 -9.9407301 1.8618388 -0.073860288 -31.610169 -19.191105 0 112300 -19.19171 -19.19171 2.9943423 2.4564828 3.3845191 3.1420252 -19.19171 0 112400 -19.191778 -19.191778 -0.8762319 -0.74994233 -1.1201148 -0.75863855 -19.191778 0 112500 -19.191792 -19.191792 -0.10819306 -0.18600126 0.18559952 -0.32417744 -19.191792 0 112600 -19.191792 -19.191792 -0.020886047 -0.028976848 -0.02556348 -0.008117813 -19.191792 0 112700 -19.191792 -19.191792 -0.003391237 -0.0032601201 -0.0038204759 -0.0030931149 -19.191792 0 112800 -19.191792 -19.191792 0.0020040669 -0.0022680486 0.0015769187 0.0067033306 -19.191792 0 112900 -19.191792 -19.191792 -0.00012567 0.0003973371 0.0014146195 -0.0021889666 -19.191792 0 113000 -19.191792 -19.191792 5.7277846e-05 0.00067586472 2.4244102e-05 -0.00052827528 -19.191792 0 113100 -19.191792 -19.191792 2.0078227e-05 9.4904596e-05 2.4547912e-05 -5.9217826e-05 -19.191792 0 113200 -19.191792 -19.191792 9.872648e-06 2.2826964e-05 4.2811256e-06 2.5098545e-06 -19.191792 0 113300 -19.191792 -19.191792 3.0120288e-05 6.2175428e-05 1.6609487e-05 1.1575948e-05 -19.191792 0 113335 -19.191792 -19.191792 5.2939862e-09 -3.3845831e-06 3.901919e-06 -5.0145397e-07 -19.191792 0 Loop time of 6.57578 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1911049192 -19.1917919313 -19.1917919313 Force two-norm initial, final = 0.135573 2.53954e-08 Force max component initial, final = 0.133377 1.64579e-08 Final line search alpha, max atom move = 0.5 8.22895e-09 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3237 | 6.3237 | 6.3237 | 0.0 | 96.17 Neigh | 0.04553 | 0.04553 | 0.04553 | 0.0 | 0.69 Comm | 0.054075 | 0.054075 | 0.054075 | 0.0 | 0.82 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0011764 | 0.0011764 | 0.0011764 | 0.0 | 0.02 Other | | 0.151 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113335 -19.200864 -19.200864 -11.621131 1.7709567 -0.024499849 -36.60985 -19.200864 0 113400 -19.201777 -19.201777 0.11330614 0.16375657 0.15076102 0.025400836 -19.201777 0 113500 -19.201808 -19.201808 -0.0032601318 -0.07364707 -0.057261752 0.12112843 -19.201808 0 113600 -19.201808 -19.201808 -0.019572652 0.009053736 -0.035270426 -0.032501266 -19.201808 0 113700 -19.201809 -19.201809 0.025209891 0.030806908 0.038747013 0.0060757523 -19.201809 0 113800 -19.201809 -19.201809 -0.0066471267 -0.018427693 -0.014177582 0.012663895 -19.201809 0 113815 -19.201809 -19.201809 -0.0010341668 -0.00013559087 -0.00076972238 -0.002197187 -19.201809 0 Loop time of 3.0595 on 1 procs for 480 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2008642058 -19.2018086909 -19.2018086909 Force two-norm initial, final = 0.156917 1.11709e-05 Force max component initial, final = 0.15441 9.26716e-06 Final line search alpha, max atom move = 1 9.26716e-06 Iterations, force evaluations = 480 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9069 | 2.9069 | 2.9069 | 0.0 | 95.01 Neigh | 0.054851 | 0.054851 | 0.054851 | 0.0 | 1.79 Comm | 0.027274 | 0.027274 | 0.027274 | 0.0 | 0.89 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.02 Other | | 0.0698 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 62 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113815 -19.212308 -19.212308 -13.37951 1.229159 0.045844193 -41.413534 -19.212308 0 113900 -19.213528 -19.213528 1.1868895 1.2031638 3.9947476 -1.637243 -19.213528 0 114000 -19.213543 -19.213543 0.041286689 -0.025132032 -0.055828044 0.20482014 -19.213543 0 114100 -19.213545 -19.213545 -0.027251656 0.10618705 -0.18860466 0.00066264004 -19.213545 0 114200 -19.213545 -19.213545 0.0016349189 0.023624233 0.0088792435 -0.02759872 -19.213545 0 114300 -19.213545 -19.213545 0.032469738 0.019645117 0.0055742308 0.072189867 -19.213545 0 114400 -19.213545 -19.213545 0.0041859436 0.00060577021 0.0017891833 0.010162877 -19.213545 0 114500 -19.213545 -19.213545 0.0009601507 0.0012855483 0.0016784912 -8.3587462e-05 -19.213545 0 114600 -19.213545 -19.213545 -0.00014008911 -0.00054656006 0.00051593567 -0.00038964293 -19.213545 0 114700 -19.213545 -19.213545 4.0542778e-07 5.4084519e-06 -2.7715584e-06 -1.4206102e-06 -19.213545 0 114800 -19.213545 -19.213545 8.6486577e-08 1.9185235e-09 2.2841887e-07 2.9122334e-08 -19.213545 0 114900 -19.213545 -19.213545 5.8843575e-10 8.7206945e-10 1.2802358e-09 -3.86998e-10 -19.213545 0 114930 -19.213545 -19.213545 4.137504e-10 7.6554543e-10 2.3613965e-10 2.3956611e-10 -19.213545 0 Loop time of 6.94273 on 1 procs for 1115 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2123078238 -19.2135450223 -19.2135450223 Force two-norm initial, final = 0.177354 4.04781e-12 Force max component initial, final = 0.174587 3.22533e-12 Final line search alpha, max atom move = 1 3.22533e-12 Iterations, force evaluations = 1115 2227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6729 | 6.6729 | 6.6729 | 0.0 | 96.11 Neigh | 0.051879 | 0.051879 | 0.051879 | 0.0 | 0.75 Comm | 0.057012 | 0.057012 | 0.057012 | 0.0 | 0.82 Output | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.00 Modify | 0.0012207 | 0.0012207 | 0.0012207 | 0.0 | 0.02 Other | | 0.1594 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114930 -19.225445 -19.225445 -15.037994 0.34854938 0.24016142 -45.702692 -19.225445 0 115000 -19.22695 -19.22695 -0.058895252 -0.21240858 0.36651413 -0.3307913 -19.22695 0 115100 -19.226985 -19.226985 -0.0036653563 -0.031947566 -0.00050830585 0.021459803 -19.226985 0 115200 -19.226985 -19.226985 -0.033072398 -0.040293309 -0.022335668 -0.036588215 -19.226985 0 115300 -19.226986 -19.226986 0.031087168 0.020179299 0.15336106 -0.080278857 -19.226986 0 115400 -19.226986 -19.226986 0.02383921 0.0085148688 0.022703759 0.040299002 -19.226986 0 115500 -19.226986 -19.226986 0.01093554 0.010079671 0.028834922 -0.0061079733 -19.226986 0 115600 -19.226986 -19.226986 0.016157005 -0.0052251281 0.031923921 0.021772221 -19.226986 0 115700 -19.226986 -19.226986 0.00037463445 0.0018478399 0.012112615 -0.012836552 -19.226986 0 115800 -19.226986 -19.226986 0.0011249691 0.00073806309 0.0025453212 9.1522948e-05 -19.226986 0 115900 -19.226986 -19.226986 8.1807701e-05 0.0014290011 -0.0021669525 0.00098337447 -19.226986 0 116000 -19.226986 -19.226986 2.6399109e-05 2.3491548e-05 2.1703321e-05 3.4002458e-05 -19.226986 0 116029 -19.226986 -19.226986 2.8046585e-06 6.9300015e-06 7.1380938e-06 -5.6541199e-06 -19.226986 0 Loop time of 6.84588 on 1 procs for 1099 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2254446751 -19.2269856839 -19.2269856839 Force two-norm initial, final = 0.195617 6.77727e-08 Force max component initial, final = 0.192565 3.006e-08 Final line search alpha, max atom move = 0.5 1.503e-08 Iterations, force evaluations = 1099 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5847 | 6.5847 | 6.5847 | 0.0 | 96.18 Neigh | 0.046961 | 0.046961 | 0.046961 | 0.0 | 0.69 Comm | 0.056097 | 0.056097 | 0.056097 | 0.0 | 0.82 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.0012145 | 0.0012145 | 0.0012145 | 0.0 | 0.02 Other | | 0.1566 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116029 -19.240119 -19.240119 -16.288924 -0.73739244 0.7549362 -48.884317 -19.240119 0 116100 -19.241873 -19.241873 0.03655629 0.063998829 0.071285622 -0.02561558 -19.241873 0 116200 -19.241923 -19.241923 -0.29130809 -0.3552649 -0.32200103 -0.19665835 -19.241923 0 116300 -19.241924 -19.241924 -0.28427269 -0.1021508 -0.50807687 -0.24259042 -19.241924 0 116400 -19.241927 -19.241927 0.51106761 -0.080066594 1.2252541 0.38801531 -19.241927 0 116500 -19.241928 -19.241928 -0.028132667 0.027360857 -0.07516114 -0.036597719 -19.241928 0 116600 -19.241928 -19.241928 -0.026338913 -0.081776323 0.02626175 -0.023502166 -19.241928 0 116700 -19.241928 -19.241928 0.050802134 -0.0035353461 0.093437737 0.062504012 -19.241928 0 116800 -19.241928 -19.241928 -0.0053967041 0.0022725826 -0.0071720017 -0.011290693 -19.241928 0 116900 -19.241928 -19.241928 -0.00038449359 0.00015024248 -0.001597747 0.00029402375 -19.241928 0 117000 -19.241928 -19.241928 3.4426944e-07 5.1800535e-07 3.47169e-07 1.6763397e-07 -19.241928 0 117100 -19.241928 -19.241928 -1.6344436e-08 -1.2781799e-08 -2.2074669e-08 -1.417684e-08 -19.241928 0 117171 -19.241928 -19.241928 1.0906592e-10 5.3965759e-10 -3.095804e-09 2.8833441e-09 -19.241928 0 Loop time of 7.22054 on 1 procs for 1142 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2401190778 -19.2419282444 -19.2419282444 Force two-norm initial, final = 0.209258 2.11932e-11 Force max component initial, final = 0.205849 1.30289e-11 Final line search alpha, max atom move = 1 1.30289e-11 Iterations, force evaluations = 1142 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.952 | 6.952 | 6.952 | 0.0 | 96.28 Neigh | 0.046266 | 0.046266 | 0.046266 | 0.0 | 0.64 Comm | 0.057601 | 0.057601 | 0.057601 | 0.0 | 0.80 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.0012517 | 0.0012517 | 0.0012517 | 0.0 | 0.02 Other | | 0.1632 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117171 -19.255919 -19.255919 -17.187391 -2.5292105 1.4373578 -50.47032 -19.255919 0 117200 -19.257715 -19.257715 -0.19353783 2.2998408 4.696716 -7.5771704 -19.257715 0 117300 -19.257887 -19.257887 -0.20661734 8.4159017e-05 -0.45506987 -0.16486631 -19.257887 0 117400 -19.257895 -19.257895 -0.0084914483 -0.084560925 0.033698556 0.025388024 -19.257895 0 117500 -19.257895 -19.257895 -0.00072116832 -0.014944383 0.028804594 -0.016023716 -19.257895 0 117600 -19.257895 -19.257895 0.056800649 0.042461566 0.079537751 0.048402631 -19.257895 0 117700 -19.257896 -19.257896 0.021600386 0.0049588531 0.017700796 0.042141509 -19.257896 0 117800 -19.257896 -19.257896 0.0021576391 0.0057401174 0.0026642188 -0.001931419 -19.257896 0 117900 -19.257896 -19.257896 9.8320774e-05 -0.0011980126 -0.00029732965 0.0017903046 -19.257896 0 118000 -19.257896 -19.257896 -0.00042818654 -0.00047608549 -0.0014127932 0.00060431911 -19.257896 0 118100 -19.257896 -19.257896 -0.00031637786 -0.00086085336 -0.00050471167 0.00041643146 -19.257896 0 118103 -19.257896 -19.257896 -0.00016255513 -7.96219e-05 -0.00016476285 -0.00024328065 -19.257896 0 Loop time of 5.88289 on 1 procs for 932 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.255919455 -19.2578955484 -19.2578955484 Force two-norm initial, final = 0.216325 1.39545e-06 Force max component initial, final = 0.212395 1.02388e-06 Final line search alpha, max atom move = 1 1.02388e-06 Iterations, force evaluations = 932 1863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6464 | 5.6464 | 5.6464 | 0.0 | 95.98 Neigh | 0.054032 | 0.054032 | 0.054032 | 0.0 | 0.92 Comm | 0.048376 | 0.048376 | 0.048376 | 0.0 | 0.82 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.02 Other | | 0.1328 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 58 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118103 -19.272039 -19.272039 -17.068566 -4.6056599 2.702017 -49.302057 -19.272039 0 118200 -19.273941 -19.273941 0.70760953 0.59215165 1.2970279 0.23364907 -19.273941 0 118300 -19.273956 -19.273956 -0.13465241 -0.097072716 -0.35274267 0.045858158 -19.273956 0 118400 -19.273958 -19.273958 -0.028326175 -0.029888751 -0.048844868 -0.0062449075 -19.273958 0 118500 -19.273958 -19.273958 -0.0012713666 0.005571522 0.0050421749 -0.014427797 -19.273958 0 118600 -19.273958 -19.273958 0.00032546384 0.00013764035 0.00064224407 0.0001965071 -19.273958 0 118700 -19.273958 -19.273958 8.0352393e-05 3.8944589e-05 -4.0507453e-05 0.00024262004 -19.273958 0 118800 -19.273958 -19.273958 -7.178879e-05 -0.00022605465 -1.1376105e-05 2.2064388e-05 -19.273958 0 118809 -19.273958 -19.273958 -1.6892371e-07 -5.4365613e-07 2.9861405e-07 -2.6172903e-07 -19.273958 0 Loop time of 4.50826 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2720390389 -19.2739580655 -19.2739580655 Force two-norm initial, final = 0.212169 1.12206e-07 Force max component initial, final = 0.207347 2.16579e-08 Final line search alpha, max atom move = 0.5 1.08289e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3027 | 4.3027 | 4.3027 | 0.0 | 95.44 Neigh | 0.06492 | 0.06492 | 0.06492 | 0.0 | 1.44 Comm | 0.038524 | 0.038524 | 0.038524 | 0.0 | 0.85 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.02 Other | | 0.1012 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118809 -19.28706 -19.28706 -15.744541 -7.233989 4.3782804 -44.377914 -19.28706 0 118900 -19.28859 -19.28859 4.5905122 6.6314402 4.3788194 2.7612771 -19.28859 0 119000 -19.288633 -19.288633 -0.59945132 -0.37030489 -0.59908714 -0.82896192 -19.288633 0 119100 -19.288634 -19.288634 0.016357207 0.0085342997 0.081746702 -0.041209379 -19.288634 0 119200 -19.288635 -19.288635 -0.0077266306 -0.036803943 0.0052267888 0.0083972624 -19.288635 0 119300 -19.288635 -19.288635 -0.051017092 -0.044977264 -0.048929407 -0.059144605 -19.288635 0 119400 -19.288635 -19.288635 -0.0063487822 -0.0053041244 -0.0068173798 -0.0069248425 -19.288635 0 119500 -19.288635 -19.288635 -0.0013335117 -0.001071375 -0.0015069365 -0.0014222235 -19.288635 0 119600 -19.288635 -19.288635 0.00078288834 0.0023618292 0.0002711084 -0.00028427255 -19.288635 0 119700 -19.288635 -19.288635 3.6991929e-05 -2.0598107e-05 5.6080269e-05 7.5493624e-05 -19.288635 0 119707 -19.288635 -19.288635 -0.00024458122 -0.0001008259 -0.00015603824 -0.00047687953 -19.288635 0 Loop time of 5.70582 on 1 procs for 898 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.287060203 -19.2886347932 -19.2886347932 Force two-norm initial, final = 0.193188 2.18078e-06 Force max component initial, final = 0.186526 2.00463e-06 Final line search alpha, max atom move = 1 2.00463e-06 Iterations, force evaluations = 898 1795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4471 | 5.4471 | 5.4471 | 0.0 | 95.46 Neigh | 0.080676 | 0.080676 | 0.080676 | 0.0 | 1.41 Comm | 0.048382 | 0.048382 | 0.048382 | 0.0 | 0.85 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.02 Other | | 0.1285 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119707 -19.299138 -19.299138 -12.60317 -9.8137448 6.7680953 -34.763862 -19.299138 0 119800 -19.300076 -19.300076 -0.29375547 -0.43734395 -0.55119961 0.10727715 -19.300076 0 119900 -19.300081 -19.300081 -0.076631003 0.00064944374 -0.035331206 -0.19521125 -19.300081 0 120000 -19.300082 -19.300082 -0.20130427 -0.25510991 -0.2352267 -0.1135762 -19.300082 0 120100 -19.300087 -19.300087 -0.036936093 0.021958764 -0.065118358 -0.067648685 -19.300087 0 120200 -19.300087 -19.300087 -0.01304482 -0.010203248 -0.0023337792 -0.026597434 -19.300087 0 120300 -19.300087 -19.300087 -0.00088121528 -0.0043302318 0.0019309118 -0.00024432581 -19.300087 0 120400 -19.300087 -19.300087 7.6669418e-06 -0.00021621646 -0.0004063191 0.00064553638 -19.300087 0 120472 -19.300087 -19.300087 0.0005029189 0.00044104754 0.0006865429 0.00038116625 -19.300087 0 Loop time of 4.77595 on 1 procs for 765 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2991377162 -19.3000865632 -19.3000865632 Force two-norm initial, final = 0.156931 3.79578e-06 Force max component initial, final = 0.14604 2.88253e-06 Final line search alpha, max atom move = 1 2.88253e-06 Iterations, force evaluations = 765 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5821 | 4.5821 | 4.5821 | 0.0 | 95.94 Neigh | 0.045229 | 0.045229 | 0.045229 | 0.0 | 0.95 Comm | 0.03968 | 0.03968 | 0.03968 | 0.0 | 0.83 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.02 Other | | 0.108 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 50 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120472 -19.306429 -19.306429 -7.8619262 -12.322493 9.3451381 -20.608424 -19.306429 0 120500 -19.306723 -19.306723 -0.91044138 2.0172897 -1.8377117 -2.9109021 -19.306723 0 120600 -19.306758 -19.306758 0.19412053 0.39537804 -0.0064875346 0.19347109 -19.306758 0 120700 -19.306759 -19.306759 0.046507832 0.05728372 -0.040159054 0.12239883 -19.306759 0 120800 -19.306759 -19.306759 0.020183998 0.050224976 0.0076707514 0.0026562673 -19.306759 0 120900 -19.306759 -19.306759 -0.00044868416 0.0018570247 -0.003640669 0.00043759172 -19.306759 0 121000 -19.306759 -19.306759 -0.0055715404 -0.0028683599 -0.0098173739 -0.0040288874 -19.306759 0 121100 -19.306759 -19.306759 -0.00033959222 -0.00037289068 -0.00054624263 -9.9643356e-05 -19.306759 0 121200 -19.306759 -19.306759 0.0017171321 0.0026668544 0.0015298925 0.00095464938 -19.306759 0 121300 -19.306759 -19.306759 -3.4970966e-05 1.2116527e-05 -2.3193438e-05 -9.3835989e-05 -19.306759 0 121314 -19.306759 -19.306759 3.5665162e-08 5.1437536e-07 -7.8681428e-07 3.794344e-07 -19.306759 0 Loop time of 5.23343 on 1 procs for 842 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3064291824 -19.3067593839 -19.3067593839 Force two-norm initial, final = 0.109489 5.03813e-09 Force max component initial, final = 0.0865404 3.30253e-09 Final line search alpha, max atom move = 1 3.30253e-09 Iterations, force evaluations = 842 1683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0439 | 5.0439 | 5.0439 | 0.0 | 96.38 Neigh | 0.026154 | 0.026154 | 0.026154 | 0.0 | 0.50 Comm | 0.041868 | 0.041868 | 0.041868 | 0.0 | 0.80 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.0011742 | 0.0011742 | 0.0011742 | 0.0 | 0.02 Other | | 0.1201 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121314 -19.308139 -19.308139 -1.6338654 -12.456665 11.808542 -4.2534729 -19.308139 0 121400 -19.308166 -19.308166 0.06627728 0.066177101 0.04247624 0.0901785 -19.308166 0 121500 -19.308166 -19.308166 -0.022813809 -0.069636994 -0.029982446 0.031178014 -19.308166 0 121600 -19.308166 -19.308166 0.0025389555 -0.031229205 0.038891597 -4.5525522e-05 -19.308166 0 121700 -19.308166 -19.308166 0.0046039376 0.0051201583 0.003813605 0.0048780494 -19.308166 0 121800 -19.308166 -19.308166 -2.5083797e-05 2.0086238e-05 1.5008577e-05 -0.00011034621 -19.308166 0 121866 -19.308166 -19.308166 -1.3300809e-05 -4.1219914e-07 -1.1654224e-05 -2.7836003e-05 -19.308166 0 Loop time of 3.41832 on 1 procs for 552 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3081393525 -19.3081659059 -19.3081659059 Force two-norm initial, final = 0.0743251 1.51054e-07 Force max component initial, final = 0.0522972 1.16866e-07 Final line search alpha, max atom move = 1 1.16866e-07 Iterations, force evaluations = 552 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3096 | 3.3096 | 3.3096 | 0.0 | 96.82 Neigh | 0.003144 | 0.003144 | 0.003144 | 0.0 | 0.09 Comm | 0.02664 | 0.02664 | 0.02664 | 0.0 | 0.78 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.02 Other | | 0.07829 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121866 -19.304356 -19.304356 4.4876016 0.85051864 0.68220766 11.930079 -19.304356 0 121900 -19.304451 -19.304451 -0.076859822 -0.1890833 0.030005296 -0.071501457 -19.304451 0 122000 -19.304458 -19.304458 -0.13930842 -0.16427953 -0.25658439 0.0029386609 -19.304458 0 122100 -19.304458 -19.304458 0.019243179 -0.005069823 0.0050930934 0.057706266 -19.304458 0 122200 -19.304458 -19.304458 0.0051604834 0.0059002291 0.0038747931 0.0057064279 -19.304458 0 122300 -19.304458 -19.304458 -0.00044477514 -0.0011278474 -0.00049721157 0.00029073358 -19.304458 0 122400 -19.304458 -19.304458 -0.0001407953 -0.00014603523 0.00020896144 -0.00048531211 -19.304458 0 122500 -19.304458 -19.304458 5.6195509e-06 9.2141395e-06 6.3785961e-06 1.265917e-06 -19.304458 0 122589 -19.304458 -19.304458 -4.823054e-07 -6.3331618e-07 -1.5015406e-07 -6.6344597e-07 -19.304458 0 Loop time of 4.50101 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3043564544 -19.3044583115 -19.3044583115 Force two-norm initial, final = 0.0512674 5.03713e-09 Force max component initial, final = 0.0500842 2.78513e-09 Final line search alpha, max atom move = 0.5 1.39257e-09 Iterations, force evaluations = 723 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3487 | 4.3487 | 4.3487 | 0.0 | 96.62 Neigh | 0.01365 | 0.01365 | 0.01365 | 0.0 | 0.30 Comm | 0.035613 | 0.035613 | 0.035613 | 0.0 | 0.79 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.02 Other | | 0.1021 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122589 -19.300557 -19.300557 4.9343894 -11.01081 12.935752 12.878226 -19.300557 0 122600 -19.300646 -19.300646 0.78457274 -1.0492671 3.1632447 0.23974065 -19.300646 0 122700 -19.300681 -19.300681 0.22133704 0.24184995 0.3234843 0.098676869 -19.300681 0 122800 -19.300681 -19.300681 -0.039073896 -0.094279746 -0.030282449 0.0073405064 -19.300681 0 122900 -19.300681 -19.300681 0.0069004268 0.051149725 -0.01304721 -0.017401235 -19.300681 0 123000 -19.300681 -19.300681 0.0027632081 0.0091826375 0.0024476138 -0.0033406271 -19.300681 0 123100 -19.300681 -19.300681 0.0042710361 0.0096646578 -0.015189927 0.018338378 -19.300681 0 123200 -19.300681 -19.300681 0.0014238496 -0.00050042234 -0.0013117657 0.0060837367 -19.300681 0 123300 -19.300681 -19.300681 0.00035934608 0.00053528668 0.00031080071 0.00023195085 -19.300681 0 123400 -19.300681 -19.300681 0.00086019486 0.00094036603 0.0012775985 0.00036261999 -19.300681 0 123500 -19.300681 -19.300681 9.0179532e-07 -1.8588688e-06 8.9828976e-08 4.4744258e-06 -19.300681 0 123600 -19.300681 -19.300681 -1.4626931e-07 -1.0372233e-07 -8.8154241e-08 -2.4693137e-07 -19.300681 0 123691 -19.300681 -19.300681 1.2974237e-07 1.6470651e-07 1.8475499e-07 3.9765618e-08 -19.300681 0 Loop time of 6.88355 on 1 procs for 1102 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.300556702 -19.3006809973 -19.3006809973 Force two-norm initial, final = 0.0901073 1.0572e-09 Force max component initial, final = 0.0543126 7.75651e-10 Final line search alpha, max atom move = 1 7.75651e-10 Iterations, force evaluations = 1102 2199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6565 | 6.6565 | 6.6565 | 0.0 | 96.70 Neigh | 0.015824 | 0.015824 | 0.015824 | 0.0 | 0.23 Comm | 0.053552 | 0.053552 | 0.053552 | 0.0 | 0.78 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.00 Modify | 0.0012028 | 0.0012028 | 0.0012028 | 0.0 | 0.02 Other | | 0.1562 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123691 -19.294207 -19.294207 7.7094073 -9.8627093 12.155099 20.835832 -19.294207 0 123700 -19.29442 -19.29442 3.0656093 3.5009549 0.87742324 4.8184497 -19.29442 0 123800 -19.294501 -19.294501 0.27956109 0.51780356 0.6525152 -0.3316355 -19.294501 0 123900 -19.294505 -19.294505 -0.1149015 -0.0011950765 -0.47565265 0.13214324 -19.294505 0 124000 -19.294507 -19.294507 0.09808391 -0.10749214 0.10703932 0.29470456 -19.294507 0 124100 -19.294509 -19.294509 0.042058493 0.040976464 -0.089828976 0.17502799 -19.294509 0 124200 -19.294509 -19.294509 0.012121987 0.0088418898 0.021248574 0.0062754979 -19.294509 0 124300 -19.294509 -19.294509 0.00024500881 0.022400673 0.0053297673 -0.026995414 -19.294509 0 124400 -19.294509 -19.294509 -0.00077563127 -0.00094637806 -0.0012080035 -0.00017251224 -19.294509 0 124500 -19.294509 -19.294509 -0.00028979553 0.0013135251 -0.0033732725 0.0011903608 -19.294509 0 124600 -19.294509 -19.294509 -0.00052324576 0.00012602848 -0.0011326602 -0.00056310555 -19.294509 0 124700 -19.294509 -19.294509 -0.001308691 -0.00043595587 -0.0019057155 -0.0015844018 -19.294509 0 124751 -19.294509 -19.294509 4.5324741e-07 -2.3647e-05 2.7617573e-05 -2.610831e-06 -19.294509 0 Loop time of 6.77651 on 1 procs for 1060 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.294207067 -19.2945092381 -19.2945092381 Force two-norm initial, final = 0.110766 3.65332e-07 Force max component initial, final = 0.0874937 1.15977e-07 Final line search alpha, max atom move = 0.5 5.79884e-08 Iterations, force evaluations = 1060 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5514 | 6.5514 | 6.5514 | 0.0 | 96.68 Neigh | 0.0191 | 0.0191 | 0.0191 | 0.0 | 0.28 Comm | 0.052071 | 0.052071 | 0.052071 | 0.0 | 0.77 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.00 Modify | 0.0011313 | 0.0011313 | 0.0011313 | 0.0 | 0.02 Other | | 0.1526 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124751 -19.287133 -19.287133 9.0502102 -8.1048419 10.990673 24.2648 -19.287133 0 124800 -19.287494 -19.287494 -1.4213409 -0.68886073 -2.7582808 -0.816881 -19.287494 0 124900 -19.287521 -19.287521 -0.29157575 -0.39492516 -0.1969551 -0.28284701 -19.287521 0 125000 -19.287522 -19.287522 -0.055906812 -0.031357363 -0.10738029 -0.02898278 -19.287522 0 125100 -19.287522 -19.287522 0.0019685366 0.13190912 -0.04960826 -0.076395256 -19.287522 0 125200 -19.287522 -19.287522 0.00023364716 -0.0020655143 0.00039656572 0.00236989 -19.287522 0 125300 -19.287522 -19.287522 0.00017990213 0.0039094986 -0.0025947036 -0.00077508859 -19.287522 0 125400 -19.287522 -19.287522 1.1020375e-05 -3.990441e-06 5.2856561e-05 -1.5804995e-05 -19.287522 0 125468 -19.287522 -19.287522 3.7170943e-07 1.6978978e-06 -9.7953312e-07 3.9676366e-07 -19.287522 0 Loop time of 4.50538 on 1 procs for 717 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2871332896 -19.2875221108 -19.2875221108 Force two-norm initial, final = 0.118572 1.7743e-08 Force max component initial, final = 0.101914 7.13423e-09 Final line search alpha, max atom move = 0.5 3.56712e-09 Iterations, force evaluations = 717 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3324 | 4.3324 | 4.3324 | 0.0 | 96.16 Neigh | 0.033595 | 0.033595 | 0.033595 | 0.0 | 0.75 Comm | 0.036401 | 0.036401 | 0.036401 | 0.0 | 0.81 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.02 Other | | 0.102 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125468 -19.28048 -19.28048 8.4384742 -6.7689242 9.1955458 22.888801 -19.28048 0 125500 -19.280803 -19.280803 -1.7279011 -3.9097474 -0.42892205 -0.84503395 -19.280803 0 125600 -19.280831 -19.280831 0.070279775 0.1065168 0.41769884 -0.31337631 -19.280831 0 125700 -19.280831 -19.280831 -0.020181779 -0.036291308 -0.0009076479 -0.023346381 -19.280831 0 125800 -19.280831 -19.280831 0.0050348535 0.058009012 -0.043750088 0.00084563685 -19.280831 0 125900 -19.280832 -19.280832 -0.0035349759 -0.01228258 -0.002292723 0.0039703749 -19.280832 0 126000 -19.280832 -19.280832 1.4206828e-05 -1.359055e-05 0.00020689972 -0.00015068869 -19.280832 0 126100 -19.280832 -19.280832 -5.0767069e-06 -3.8109938e-05 1.3400448e-05 9.4793688e-06 -19.280832 0 126174 -19.280832 -19.280832 -4.8209282e-08 -6.5649878e-08 -4.7795738e-08 -3.1182231e-08 -19.280832 0 Loop time of 4.48582 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2804796953 -19.2808315058 -19.2808315058 Force two-norm initial, final = 0.109074 1.20602e-08 Force max component initial, final = 0.0961584 2.94135e-09 Final line search alpha, max atom move = 0.5 1.47068e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3191 | 4.3191 | 4.3191 | 0.0 | 96.28 Neigh | 0.028614 | 0.028614 | 0.028614 | 0.0 | 0.64 Comm | 0.035599 | 0.035599 | 0.035599 | 0.0 | 0.79 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.02 Other | | 0.1016 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43714 ave 43714 max 43714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43714 Ave neighs/atom = 376.845 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126174 -19.27488 -19.27488 7.2758875 -5.0659462 7.2943822 19.599227 -19.27488 0 126200 -19.275113 -19.275113 -0.73726211 -0.4161997 -0.23323848 -1.5623481 -19.275113 0 126300 -19.275135 -19.275135 -0.043961471 -0.067927457 -0.072057496 0.0081005392 -19.275135 0 126400 -19.275135 -19.275135 0.016235584 -0.019990632 0.021517914 0.04717947 -19.275135 0 126500 -19.275136 -19.275136 -0.013485984 0.0069621278 0.0080517227 -0.055471801 -19.275136 0 126600 -19.275136 -19.275136 -0.0011127316 -0.0024583712 -0.002028844 0.0011490203 -19.275136 0 126700 -19.275136 -19.275136 0.0014087647 0.0024518298 0.0017642165 1.0247929e-05 -19.275136 0 126800 -19.275136 -19.275136 -0.00024508279 -0.00029466462 -0.00039469703 -4.5886703e-05 -19.275136 0 126900 -19.275136 -19.275136 -1.9316227e-06 3.3204356e-05 2.5704341e-05 -6.4703565e-05 -19.275136 0 126902 -19.275136 -19.275136 -6.4081271e-07 -1.081621e-05 -1.0445529e-05 1.9339301e-05 -19.275136 0 Loop time of 4.62627 on 1 procs for 728 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2748799802 -19.2751355971 -19.2751355971 Force two-norm initial, final = 0.0918025 2.09327e-07 Force max component initial, final = 0.0823581 8.12632e-08 Final line search alpha, max atom move = 0.5 4.06316e-08 Iterations, force evaluations = 728 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4607 | 4.4607 | 4.4607 | 0.0 | 96.42 Neigh | 0.024418 | 0.024418 | 0.024418 | 0.0 | 0.53 Comm | 0.036276 | 0.036276 | 0.036276 | 0.0 | 0.78 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.02 Other | | 0.1039 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43930 ave 43930 max 43930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43930 Ave neighs/atom = 378.707 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126902 -19.270671 -19.270671 5.5204182 -3.4532408 5.1679083 14.846587 -19.270671 0 127000 -19.270813 -19.270813 -0.15715354 -0.18814414 0.4333207 -0.71663718 -19.270813 0 127100 -19.270818 -19.270818 0.0019134588 -0.01902985 0.01037989 0.014390336 -19.270818 0 127200 -19.270818 -19.270818 -0.0068873267 0.00081151427 -0.011573304 -0.0099001899 -19.270818 0 127300 -19.270818 -19.270818 -0.0079023356 -0.0069005305 -0.011205063 -0.0056014128 -19.270818 0 127400 -19.270818 -19.270818 -0.0028338429 -0.0034253753 -0.0052782098 0.0002020564 -19.270818 0 127500 -19.270818 -19.270818 -0.0012719071 -0.002352693 -0.0016613271 0.00019829861 -19.270818 0 127600 -19.270818 -19.270818 -0.00023289827 -0.00062279625 -0.00016603283 9.0134272e-05 -19.270818 0 127700 -19.270818 -19.270818 -0.00012719429 -0.00030086179 0.00017683224 -0.00025755333 -19.270818 0 127774 -19.270818 -19.270818 -8.7087415e-05 -0.0001562293 -3.2171917e-05 -7.286103e-05 -19.270818 0 Loop time of 5.54174 on 1 procs for 872 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2706707322 -19.2708178234 -19.2708178234 Force two-norm initial, final = 0.0686958 7.75766e-07 Force max component initial, final = 0.0623999 6.56766e-07 Final line search alpha, max atom move = 1 6.56766e-07 Iterations, force evaluations = 872 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3533 | 5.3533 | 5.3533 | 0.0 | 96.60 Neigh | 0.017622 | 0.017622 | 0.017622 | 0.0 | 0.32 Comm | 0.043457 | 0.043457 | 0.043457 | 0.0 | 0.78 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.02 Other | | 0.1262 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44154 ave 44154 max 44154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44154 Ave neighs/atom = 380.638 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127774 -19.268031 -19.268031 3.5029879 -2.192823 3.2927932 9.4089935 -19.268031 0 127800 -19.268086 -19.268086 -0.33322747 -0.36482262 -0.28644086 -0.34841893 -19.268086 0 127900 -19.268091 -19.268091 -0.01004495 0.022509542 0.01516916 -0.067813551 -19.268091 0 128000 -19.268091 -19.268091 0.0059316684 0.009106994 0.01500888 -0.0063208689 -19.268091 0 128100 -19.268091 -19.268091 0.013859381 0.033141766 0.024990448 -0.016554072 -19.268091 0 128200 -19.268091 -19.268091 0.0017954273 -0.00053974383 0.00010888918 0.0058171366 -19.268091 0 128300 -19.268091 -19.268091 -0.0040314774 -0.0054826032 -0.0058344481 -0.00077738096 -19.268091 0 128400 -19.268091 -19.268091 1.9733298e-05 0.00017687725 0.00016693056 -0.00028460792 -19.268091 0 128480 -19.268091 -19.268091 -1.5990005e-07 -8.5253408e-07 6.5118775e-07 -2.7835382e-07 -19.268091 0 Loop time of 4.47137 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2680314813 -19.2680910605 -19.2680910605 Force two-norm initial, final = 0.043559 7.64151e-08 Force max component initial, final = 0.0395522 1.43398e-08 Final line search alpha, max atom move = 0.5 7.16992e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3254 | 4.3254 | 4.3254 | 0.0 | 96.74 Neigh | 0.0087459 | 0.0087459 | 0.0087459 | 0.0 | 0.20 Comm | 0.034632 | 0.034632 | 0.034632 | 0.0 | 0.77 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.02 Other | | 0.1016 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44490 ave 44490 max 44490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44490 Ave neighs/atom = 383.534 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128480 -19.267049 -19.267049 1.2349667 -0.96301688 1.1451899 3.5227271 -19.267049 0 128500 -19.267056 -19.267056 0.11492961 0.092294239 0.19504417 0.057450411 -19.267056 0 128600 -19.267057 -19.267057 0.023554131 0.055533871 -0.038889387 0.054017908 -19.267057 0 128700 -19.267057 -19.267057 0.033065035 -0.029326717 0.070918811 0.05760301 -19.267057 0 128800 -19.267057 -19.267057 0.037484273 0.06044998 0.0014360549 0.050566783 -19.267057 0 128900 -19.267057 -19.267057 0.001250667 0.0016827118 0.00021108228 0.0018582069 -19.267057 0 129000 -19.267057 -19.267057 0.0010197908 6.7950648e-05 0.00096021378 0.0020312081 -19.267057 0 129100 -19.267057 -19.267057 -0.00063473793 -0.00086109051 -0.00053305837 -0.00051006491 -19.267057 0 129186 -19.267057 -19.267057 -8.3620373e-07 9.5622727e-07 -1.3812992e-06 -2.0835393e-06 -19.267057 0 Loop time of 4.44281 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2670485311 -19.2670572226 -19.2670572226 Force two-norm initial, final = 0.016345 6.52784e-07 Force max component initial, final = 0.0148099 1.36825e-07 Final line search alpha, max atom move = 0.5 6.84123e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.302 | 4.302 | 4.302 | 0.0 | 96.83 Neigh | 0.0042109 | 0.0042109 | 0.0042109 | 0.0 | 0.09 Comm | 0.034243 | 0.034243 | 0.034243 | 0.0 | 0.77 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.02 Other | | 0.1014 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44546 ave 44546 max 44546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44546 Ave neighs/atom = 384.017 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129186 -19.267724 -19.267724 -0.87024514 0.36010507 -0.74754376 -2.2232967 -19.267724 0 129200 -19.267727 -19.267727 -0.086329792 0.079746042 -0.10151906 -0.23721636 -19.267727 0 129300 -19.267727 -19.267727 0.012089928 -0.01383792 0.033059067 0.017048637 -19.267727 0 129400 -19.267727 -19.267727 0.0055946643 0.0037498984 0.0097207031 0.0033133913 -19.267727 0 129500 -19.267727 -19.267727 -8.2497135e-05 0.00016551366 -0.00020470842 -0.00020829664 -19.267727 0 129535 -19.267727 -19.267727 -7.0967999e-06 4.7691337e-05 -3.9932495e-05 -2.9049241e-05 -19.267727 0 Loop time of 2.18297 on 1 procs for 349 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2677240451 -19.2677273301 -19.2677273301 Force two-norm initial, final = 0.0101244 2.917e-07 Force max component initial, final = 0.00934734 2.00501e-07 Final line search alpha, max atom move = 1 2.00501e-07 Iterations, force evaluations = 349 697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1145 | 2.1145 | 2.1145 | 0.0 | 96.86 Neigh | 0.0016122 | 0.0016122 | 0.0016122 | 0.0 | 0.07 Comm | 0.016752 | 0.016752 | 0.016752 | 0.0 | 0.77 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.02 Other | | 0.04967 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44530 ave 44530 max 44530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44530 Ave neighs/atom = 383.879 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129535 -19.270055 -19.270055 -2.9052624 1.7546227 -2.6007449 -7.8696652 -19.270055 0 129600 -19.270095 -19.270095 -0.30128325 -0.12732821 0.72631971 -1.5028412 -19.270095 0 129700 -19.270097 -19.270097 0.099114839 0.18258482 0.12546426 -0.010704559 -19.270097 0 129800 -19.270097 -19.270097 -0.022618427 0.0013643263 0.033723743 -0.10294335 -19.270097 0 129900 -19.270097 -19.270097 -0.0011574109 -0.0021874697 -0.0021332956 0.0008485326 -19.270097 0 130000 -19.270097 -19.270097 -0.0029921453 -0.0041611748 -0.00096423185 -0.0038510293 -19.270097 0 130100 -19.270097 -19.270097 -0.00099329927 1.9119923e-05 -0.0015048788 -0.0014941389 -19.270097 0 130200 -19.270097 -19.270097 -0.00087456303 -0.0019117622 -0.00064381325 -6.8113617e-05 -19.270097 0 130300 -19.270097 -19.270097 -0.0065956666 -0.0084657918 -0.0030699506 -0.0082512575 -19.270097 0 130400 -19.270097 -19.270097 2.1011255e-05 2.6195106e-05 4.1337181e-05 -4.4985201e-06 -19.270097 0 130500 -19.270097 -19.270097 7.5602007e-07 -9.6751247e-06 6.2917921e-06 5.6513928e-06 -19.270097 0 130600 -19.270097 -19.270097 5.8715481e-07 2.6196364e-06 2.2855479e-07 -1.0867268e-06 -19.270097 0 130607 -19.270097 -19.270097 -2.0403107e-09 7.4279716e-08 1.3664734e-07 -2.1704799e-07 -19.270097 0 Loop time of 6.83065 on 1 procs for 1072 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2700545112 -19.2700967414 -19.2700967414 Force two-norm initial, final = 0.0361444 1.51322e-09 Force max component initial, final = 0.0330853 9.12515e-10 Final line search alpha, max atom move = 0.5 4.56257e-10 Iterations, force evaluations = 1072 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6084 | 6.6084 | 6.6084 | 0.0 | 96.75 Neigh | 0.012477 | 0.012477 | 0.012477 | 0.0 | 0.18 Comm | 0.053234 | 0.053234 | 0.053234 | 0.0 | 0.78 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0012295 | 0.0012295 | 0.0012295 | 0.0 | 0.02 Other | | 0.1551 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44426 ave 44426 max 44426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44426 Ave neighs/atom = 382.983 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130607 -19.273973 -19.273973 -4.6008319 3.3406219 -4.3601918 -12.782926 -19.273973 0 130700 -19.274089 -19.274089 0.25720013 0.79491758 0.31835129 -0.34166848 -19.274089 0 130800 -19.27409 -19.27409 0.033228423 -0.023892917 -0.012157146 0.13573533 -19.27409 0 130900 -19.27409 -19.27409 0.0084395892 0.035459032 -0.00091983751 -0.0092204272 -19.27409 0 131000 -19.27409 -19.27409 0.010034044 0.0039108724 0.014250945 0.011940315 -19.27409 0 131100 -19.27409 -19.27409 0.0070271874 0.0064054025 0.0089645936 0.005711566 -19.27409 0 131200 -19.27409 -19.27409 0.00013982185 0.00017353688 0.00018520272 6.0725967e-05 -19.27409 0 131300 -19.27409 -19.27409 3.1080009e-06 5.0782075e-06 4.768487e-06 -5.2269164e-07 -19.27409 0 131313 -19.27409 -19.27409 -8.9346518e-10 6.1123266e-09 -3.3415228e-09 -5.4511993e-09 -19.27409 0 Loop time of 4.50785 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2739730397 -19.2740903169 -19.2740903169 Force two-norm initial, final = 0.0593772 3.75113e-09 Force max component initial, final = 0.0537366 8.98189e-10 Final line search alpha, max atom move = 0.5 4.49094e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3479 | 4.3479 | 4.3479 | 0.0 | 96.45 Neigh | 0.022322 | 0.022322 | 0.022322 | 0.0 | 0.50 Comm | 0.035337 | 0.035337 | 0.035337 | 0.0 | 0.78 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.00 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.02 Other | | 0.1013 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44114 ave 44114 max 44114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44114 Ave neighs/atom = 380.293 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131313 -19.279315 -19.279315 -6.4415374 4.2550331 -6.2019552 -17.37769 -19.279315 0 131400 -19.279532 -19.279532 -0.64603563 -0.58058066 -0.92827041 -0.42925583 -19.279532 0 131500 -19.279533 -19.279533 0.022799761 0.036028765 0.00093936955 0.031431147 -19.279533 0 131600 -19.279533 -19.279533 0.0073081438 -0.0024909083 0.013103693 0.011311647 -19.279533 0 131700 -19.279533 -19.279533 0.0014696299 0.0015578578 0.0010479452 0.0018030868 -19.279533 0 131800 -19.279533 -19.279533 0.0007058217 0.00087066604 0.00065353469 0.00059326437 -19.279533 0 131900 -19.279533 -19.279533 0.00043174635 0.0011126022 -0.00013385457 0.00031649146 -19.279533 0 132000 -19.279533 -19.279533 0.00046067656 0.00030238664 -0.00033807309 0.0014177161 -19.279533 0 132100 -19.279533 -19.279533 4.561059e-05 5.6734085e-05 4.2828067e-05 3.7269617e-05 -19.279533 0 132200 -19.279533 -19.279533 5.665706e-07 7.1812414e-07 4.4548283e-07 5.3610484e-07 -19.279533 0 132233 -19.279533 -19.279533 -7.351097e-08 -1.6025211e-07 -1.0191451e-07 4.1633709e-08 -19.279533 0 Loop time of 5.84662 on 1 procs for 920 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2793147678 -19.2795327508 -19.2795327508 Force two-norm initial, final = 0.0807839 1.47951e-09 Force max component initial, final = 0.0730416 6.73387e-10 Final line search alpha, max atom move = 1 6.73387e-10 Iterations, force evaluations = 920 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6432 | 5.6432 | 5.6432 | 0.0 | 96.52 Neigh | 0.02528 | 0.02528 | 0.02528 | 0.0 | 0.43 Comm | 0.045575 | 0.045575 | 0.045575 | 0.0 | 0.78 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.02 Other | | 0.1313 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43929 ave 43929 max 43929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43929 Ave neighs/atom = 378.698 Neighbor list builds = 27 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132233 -19.285773 -19.285773 -7.5122462 5.7594186 -7.8677809 -20.428376 -19.285773 0 132300 -19.286076 -19.286076 -1.5658227 -1.6450104 -1.443307 -1.6091506 -19.286076 0 132400 -19.286083 -19.286083 0.010595409 -0.10665789 0.15336936 -0.014925244 -19.286083 0 132500 -19.286083 -19.286083 -0.040919503 -0.038954684 0.095480375 -0.1792842 -19.286083 0 132600 -19.286084 -19.286084 -0.050999977 -0.13873333 -0.007738694 -0.0065279079 -19.286084 0 132700 -19.286085 -19.286085 -0.075504009 -0.11326239 -0.038167423 -0.075082215 -19.286085 0 132800 -19.286085 -19.286085 0.0044826473 -0.0015005802 0.031617878 -0.016669356 -19.286085 0 132900 -19.286085 -19.286085 0.017397026 0.021850721 0.014220971 0.016119387 -19.286085 0 133000 -19.286085 -19.286085 -0.00064600185 -0.00061984892 -0.0012868538 -3.1302816e-05 -19.286085 0 133100 -19.286085 -19.286085 8.1847807e-05 -0.00065824684 -3.8946257e-05 0.00094273652 -19.286085 0 133200 -19.286085 -19.286085 0.00011865335 -0.00031826359 0.00060061574 7.3607909e-05 -19.286085 0 133290 -19.286085 -19.286085 5.8670811e-08 1.0976693e-06 -5.4498447e-08 -8.6715843e-07 -19.286085 0 Loop time of 6.6075 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2857732641 -19.2860846288 -19.2860846288 Force two-norm initial, final = 0.0965454 4.4866e-07 Force max component initial, final = 0.0858471 9.03484e-08 Final line search alpha, max atom move = 0.5 4.51742e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3684 | 6.3684 | 6.3684 | 0.0 | 96.38 Neigh | 0.036086 | 0.036086 | 0.036086 | 0.0 | 0.55 Comm | 0.052314 | 0.052314 | 0.052314 | 0.0 | 0.79 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.02 Other | | 0.1493 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43809 ave 43809 max 43809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43809 Ave neighs/atom = 377.664 Neighbor list builds = 40 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133290 -19.292777 -19.292777 -8.1746777 7.0587839 -9.4888747 -22.093942 -19.292777 0 133300 -19.293018 -19.293018 0.03781768 2.7782219 -0.45215999 -2.2126089 -19.293018 0 133400 -19.293136 -19.293136 0.30731761 0.31901613 0.035883744 0.56705296 -19.293136 0 133500 -19.293137 -19.293137 -0.14585011 -0.080164336 -0.031290844 -0.32609514 -19.293137 0 133600 -19.293138 -19.293138 -0.15209757 -0.24577669 -0.11256951 -0.097946515 -19.293138 0 133700 -19.293139 -19.293139 -0.034113582 -0.039377656 -0.050738532 -0.012224558 -19.293139 0 133800 -19.293139 -19.293139 0.0088690011 0.0043659955 0.013400658 0.0088403501 -19.293139 0 133900 -19.293139 -19.293139 -0.00016042718 0.0026866025 -0.0012284493 -0.0019394348 -19.293139 0 134000 -19.293139 -19.293139 9.9764604e-10 -2.8062112e-05 1.8582727e-05 9.4823779e-06 -19.293139 0 134016 -19.293139 -19.293139 3.8959792e-07 6.0330314e-07 8.340363e-07 -2.6854569e-07 -19.293139 0 Loop time of 4.53697 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2927766357 -19.2931393745 -19.2931393745 Force two-norm initial, final = 0.106764 7.82208e-08 Force max component initial, final = 0.092825 1.77508e-08 Final line search alpha, max atom move = 0.5 8.8754e-09 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3595 | 4.3595 | 4.3595 | 0.0 | 96.09 Neigh | 0.035562 | 0.035562 | 0.035562 | 0.0 | 0.78 Comm | 0.037289 | 0.037289 | 0.037289 | 0.0 | 0.82 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.00 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.02 Other | | 0.1036 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43569 ave 43569 max 43569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43569 Ave neighs/atom = 375.595 Neighbor list builds = 39 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134016 -19.299377 -19.299377 -7.5133259 8.6978844 -10.80269 -20.435172 -19.299377 0 134100 -19.299688 -19.299688 -0.088251516 -0.50981275 0.8096384 -0.56458019 -19.299688 0 134200 -19.299693 -19.299693 -0.0052019056 -0.013142886 0.028520157 -0.030982988 -19.299693 0 134300 -19.299693 -19.299693 -9.6004414e-05 -0.00033505551 -0.00020436351 0.00025140577 -19.299693 0 134400 -19.299693 -19.299693 -0.00030909661 2.0215002e-05 -0.00027565698 -0.00067184786 -19.299693 0 134500 -19.299693 -19.299693 3.9150147e-05 4.7074715e-05 6.0056164e-05 1.0319562e-05 -19.299693 0 134530 -19.299693 -19.299693 -1.6488009e-05 -2.2911022e-05 -2.6453777e-05 -9.9227987e-08 -19.299693 0 Loop time of 3.25427 on 1 procs for 514 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2993770809 -19.2996930406 -19.2996930406 Force two-norm initial, final = 0.105036 1.49928e-07 Force max component initial, final = 0.0858347 1.11107e-07 Final line search alpha, max atom move = 1 1.11107e-07 Iterations, force evaluations = 514 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.111 | 3.111 | 3.111 | 0.0 | 95.60 Neigh | 0.04036 | 0.04036 | 0.04036 | 0.0 | 1.24 Comm | 0.027803 | 0.027803 | 0.027803 | 0.0 | 0.85 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.02 Other | | 0.07441 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43617 ave 43617 max 43617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43617 Ave neighs/atom = 376.009 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134530 -19.304097 -19.304097 -5.1717874 10.226166 -11.613748 -14.12778 -19.304097 0 134600 -19.304255 -19.304255 -0.51682251 -0.044565645 -1.211626 -0.29427587 -19.304255 0 134700 -19.304258 -19.304258 -0.17694708 -0.14749173 -0.18743263 -0.1959169 -19.304258 0 134800 -19.304259 -19.304259 -0.10096699 -0.18062872 -0.01503116 -0.10724109 -19.304259 0 134900 -19.304259 -19.304259 -0.02155584 -0.059699835 0.0030112822 -0.0079789683 -19.304259 0 135000 -19.304259 -19.304259 -0.017892994 -0.01333202 -0.013562185 -0.026784778 -19.304259 0 135100 -19.304259 -19.304259 0.0049630839 0.0064558352 0.0064824289 0.0019509876 -19.304259 0 135200 -19.304259 -19.304259 -0.00992901 -0.016136494 -0.015596305 0.0019457696 -19.304259 0 135300 -19.304259 -19.304259 -0.0033542815 -0.0029403086 -0.0047401807 -0.002382355 -19.304259 0 135400 -19.304259 -19.304259 3.9885873e-05 -0.00021533991 0.00023956611 9.5431422e-05 -19.304259 0 135500 -19.304259 -19.304259 0.00020089147 0.00024865613 0.00043533392 -8.1315652e-05 -19.304259 0 135600 -19.304259 -19.304259 -4.3277638e-05 -2.4053449e-05 -2.706716e-06 -0.00010307275 -19.304259 0 135700 -19.304259 -19.304259 4.0427317e-05 4.683169e-05 3.3433801e-05 4.1016459e-05 -19.304259 0 135800 -19.304259 -19.304259 -8.3495553e-06 -1.7258986e-05 -1.0711321e-05 2.921641e-06 -19.304259 0 135900 -19.304259 -19.304259 3.4783806e-08 9.5360288e-07 3.2268381e-07 -1.1719353e-06 -19.304259 0 135942 -19.304259 -19.304259 1.8408564e-08 1.8185129e-08 1.6715814e-08 2.0324749e-08 -19.304259 0 Loop time of 8.81511 on 1 procs for 1412 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3040973831 -19.3042589295 -19.3042589295 Force two-norm initial, final = 0.0887618 4.76475e-10 Force max component initial, final = 0.0593284 8.53562e-11 Final line search alpha, max atom move = 0.5 4.26781e-11 Iterations, force evaluations = 1412 2820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.526 | 8.526 | 8.526 | 0.0 | 96.72 Neigh | 0.01514 | 0.01514 | 0.01514 | 0.0 | 0.17 Comm | 0.069045 | 0.069045 | 0.069045 | 0.0 | 0.78 Output | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.00 Modify | 0.0015628 | 0.0015628 | 0.0015628 | 0.0 | 0.02 Other | | 0.203 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43617 ave 43617 max 43617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43617 Ave neighs/atom = 376.009 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135942 -19.305094 -19.305094 -0.886445 11.651204 -11.511643 -2.7988962 -19.305094 0 136000 -19.305112 -19.305112 0.089926416 0.14844827 0.18346193 -0.062130947 -19.305112 0 136100 -19.305112 -19.305112 0.14189581 0.10028733 0.16164381 0.16375629 -19.305112 0 136200 -19.305112 -19.305112 0.045376851 -0.0037239523 0.034544234 0.10531027 -19.305112 0 136300 -19.305112 -19.305112 0.0037060727 0.0055600967 0.0020419634 0.0035161581 -19.305112 0 136400 -19.305112 -19.305112 -0.0017236325 -0.001576507 0.0044726591 -0.0080670498 -19.305112 0 136500 -19.305112 -19.305112 -1.1120488e-05 -1.0635773e-05 2.2222629e-06 -2.4947954e-05 -19.305112 0 136503 -19.305112 -19.305112 9.8815594e-06 -0.00011422264 7.3281636e-05 7.0585686e-05 -19.305112 0 Loop time of 3.51623 on 1 procs for 561 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3050942358 -19.3051121583 -19.3051121583 Force two-norm initial, final = 0.0698073 6.45073e-07 Force max component initial, final = 0.048921 4.79464e-07 Final line search alpha, max atom move = 1 4.79464e-07 Iterations, force evaluations = 561 1121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4008 | 3.4008 | 3.4008 | 0.0 | 96.72 Neigh | 0.0072041 | 0.0072041 | 0.0072041 | 0.0 | 0.20 Comm | 0.027607 | 0.027607 | 0.027607 | 0.0 | 0.79 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.02 Other | | 0.07982 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43646 ave 43646 max 43646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43646 Ave neighs/atom = 376.259 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136503 -19.300796 -19.300796 5.0698341 12.11539 -10.441991 13.536103 -19.300796 0 136600 -19.300933 -19.300933 0.027034258 0.028769938 -0.14675616 0.19908899 -19.300933 0 136700 -19.300934 -19.300934 -0.00039527608 0.031748133 -0.02501961 -0.0079143509 -19.300934 0 136800 -19.300935 -19.300935 0.0014082727 -0.0074835977 0.0084386133 0.0032698026 -19.300935 0 136900 -19.300935 -19.300935 -0.0067785552 -0.011376657 -0.0052067501 -0.0037522583 -19.300935 0 137000 -19.300935 -19.300935 -0.0036459089 -0.0012907544 -0.004317931 -0.0053290412 -19.300935 0 137100 -19.300935 -19.300935 -0.0038188675 -0.0056401682 -0.0040205018 -0.0017959324 -19.300935 0 137200 -19.300935 -19.300935 -0.0030929585 -0.0015045125 -0.0028182483 -0.0049561147 -19.300935 0 137300 -19.300935 -19.300935 -0.00069738234 -0.00039776139 0.00013222885 -0.0018266145 -19.300935 0 137400 -19.300935 -19.300935 -0.0010956832 -0.0012751849 -0.0018009059 -0.00021095877 -19.300935 0 137500 -19.300935 -19.300935 9.1710399e-05 -0.00023752695 -0.00056585682 0.001078515 -19.300935 0 137563 -19.300935 -19.300935 1.3588253e-07 -4.0663058e-06 -5.0288434e-06 9.5027968e-06 -19.300935 0 Loop time of 6.69239 on 1 procs for 1060 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3007960362 -19.3009345194 -19.3009345194 Force two-norm initial, final = 0.0886912 1.42952e-07 Force max component initial, final = 0.0568339 3.98977e-08 Final line search alpha, max atom move = 0.5 1.99488e-08 Iterations, force evaluations = 1060 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4617 | 6.4617 | 6.4617 | 0.0 | 96.55 Neigh | 0.022837 | 0.022837 | 0.022837 | 0.0 | 0.34 Comm | 0.052958 | 0.052958 | 0.052958 | 0.0 | 0.79 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0011621 | 0.0011621 | 0.0011621 | 0.0 | 0.02 Other | | 0.1535 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43654 ave 43654 max 43654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43654 Ave neighs/atom = 376.328 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137563 -19.290905 -19.290905 11.847587 11.482694 -8.3760112 32.436078 -19.290905 0 137600 -19.291546 -19.291546 5.8838998 5.5356399 4.720233 7.3958264 -19.291546 0 137700 -19.29159 -19.29159 -0.11106785 -0.15905097 0.065654997 -0.23980759 -19.29159 0 137800 -19.291591 -19.291591 0.14786128 0.1201029 0.1348771 0.18860384 -19.291591 0 137900 -19.291592 -19.291592 -0.061010068 -0.013094192 -0.18317925 0.013243241 -19.291592 0 138000 -19.291596 -19.291596 0.035250378 0.025841401 0.0070750489 0.072834685 -19.291596 0 138100 -19.291596 -19.291596 -0.0013056483 0.0035717769 0.0059691722 -0.013457894 -19.291596 0 138200 -19.291596 -19.291596 -0.00055546284 -0.001598001 -0.00074192251 0.00067353496 -19.291596 0 138300 -19.291596 -19.291596 0.0004143439 0.00056591284 0.00043873927 0.0002383796 -19.291596 0 138400 -19.291596 -19.291596 0.00065327407 0.00087012442 0.00044242366 0.00064727414 -19.291596 0 138500 -19.291596 -19.291596 5.850283e-05 8.7007244e-05 9.7994202e-06 7.8701827e-05 -19.291596 0 138600 -19.291596 -19.291596 1.0579549e-06 -3.3517465e-07 -9.4327979e-07 4.4523191e-06 -19.291596 0 138620 -19.291596 -19.291596 -7.2529435e-10 -4.2294161e-09 3.8316212e-09 -1.7780882e-09 -19.291596 0 Loop time of 6.74833 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2909047529 -19.2915958129 -19.2915958129 Force two-norm initial, final = 0.151059 1.23706e-09 Force max component initial, final = 0.136207 2.97955e-10 Final line search alpha, max atom move = 0.5 1.48978e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4989 | 6.4989 | 6.4989 | 0.0 | 96.30 Neigh | 0.041284 | 0.041284 | 0.041284 | 0.0 | 0.61 Comm | 0.053437 | 0.053437 | 0.053437 | 0.0 | 0.79 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0012023 | 0.0012023 | 0.0012023 | 0.0 | 0.02 Other | | 0.1533 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43598 ave 43598 max 43598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43598 Ave neighs/atom = 375.845 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138620 -19.276842 -19.276842 17.429261 9.5126519 -5.8939108 48.669043 -19.276842 0 138700 -19.27828 -19.27828 4.0864561 -1.8660998 8.8477109 5.2777572 -19.27828 0 138800 -19.278304 -19.278304 0.0083323459 0.022863022 0.07533929 -0.073205274 -19.278304 0 138900 -19.278304 -19.278304 0.052741345 0.04409665 0.066727713 0.047399672 -19.278304 0 139000 -19.278304 -19.278304 -0.0010196945 -0.00090250259 -0.00092279784 -0.0012337829 -19.278304 0 139045 -19.278304 -19.278304 2.9444241e-05 0.00024181841 0.00027522245 -0.00042870814 -19.278304 0 Loop time of 2.69549 on 1 procs for 425 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2768418817 -19.2783037719 -19.2783037719 Force two-norm initial, final = 0.21347 2.92836e-06 Force max component initial, final = 0.204438 1.80061e-06 Final line search alpha, max atom move = 1 1.80061e-06 Iterations, force evaluations = 425 847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5467 | 2.5467 | 2.5467 | 0.0 | 94.48 Neigh | 0.063414 | 0.063414 | 0.063414 | 0.0 | 2.35 Comm | 0.024426 | 0.024426 | 0.024426 | 0.0 | 0.91 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.02 Other | | 0.06037 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43702 ave 43702 max 43702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43702 Ave neighs/atom = 376.741 Neighbor list builds = 68 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139045 -19.260849 -19.260849 20.652444 6.7917072 -3.7966234 58.962248 -19.260849 0 139100 -19.262832 -19.262832 5.0620463 8.1635002 2.0187434 5.0038953 -19.262832 0 139200 -19.262895 -19.262895 0.064216954 -0.21740579 -0.55689539 0.96695204 -19.262895 0 139300 -19.262896 -19.262896 -0.14976157 -0.12219582 -0.021009225 -0.30607968 -19.262896 0 139400 -19.262897 -19.262897 -0.14713798 -0.17459697 -0.14553005 -0.12128693 -19.262897 0 139500 -19.262897 -19.262897 -0.00029084372 0.00027652299 -0.0001415349 -0.0010075193 -19.262897 0 139600 -19.262897 -19.262897 -3.6427218e-06 7.929698e-05 2.5338474e-05 -0.00011556362 -19.262897 0 139603 -19.262897 -19.262897 1.5052057e-05 0.00029882228 -2.9797555e-05 -0.00022386855 -19.262897 0 Loop time of 3.59333 on 1 procs for 558 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.260848617 -19.2628970114 -19.2628970114 Force two-norm initial, final = 0.254407 1.7758e-06 Force max component initial, final = 0.247791 1.25663e-06 Final line search alpha, max atom move = 1 1.25663e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4201 | 3.4201 | 3.4201 | 0.0 | 95.18 Neigh | 0.061373 | 0.061373 | 0.061373 | 0.0 | 1.71 Comm | 0.030885 | 0.030885 | 0.030885 | 0.0 | 0.86 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.00 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.02 Other | | 0.0802 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43530 ave 43530 max 43530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43530 Ave neighs/atom = 375.259 Neighbor list builds = 68 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139603 -19.244771 -19.244771 21.659184 3.9462661 -2.1634915 63.194778 -19.244771 0 139700 -19.247032 -19.247032 -0.061890499 -0.35380426 -0.066626804 0.23475957 -19.247032 0 139800 -19.247037 -19.247037 0.024501566 -0.077630237 -0.011322028 0.16245696 -19.247037 0 139900 -19.247038 -19.247038 0.00031303073 -0.056560563 0.015540408 0.041959247 -19.247038 0 140000 -19.247038 -19.247038 -0.076415793 -0.18431493 0.070421298 -0.11535375 -19.247038 0 140100 -19.247038 -19.247038 -0.0081865382 -0.031136212 0.012862481 -0.006285884 -19.247038 0 140200 -19.247038 -19.247038 -0.011714351 -0.02898007 0.0053472522 -0.011510235 -19.247038 0 140300 -19.247038 -19.247038 -0.004934663 -0.0078445242 -0.002645013 -0.0043144518 -19.247038 0 140400 -19.247038 -19.247038 -0.0016227571 -0.0027148224 -0.0045901715 0.0024367225 -19.247038 0 140447 -19.247038 -19.247038 0.00011872609 0.00061141914 -2.330184e-06 -0.0002529107 -19.247038 0 Loop time of 5.4767 on 1 procs for 844 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2447711982 -19.2470382109 -19.2470382109 Force two-norm initial, final = 0.271062 3.20065e-06 Force max component initial, final = 0.265727 2.57284e-06 Final line search alpha, max atom move = 1 2.57284e-06 Iterations, force evaluations = 844 1687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2501 | 5.2501 | 5.2501 | 0.0 | 95.86 Neigh | 0.054943 | 0.054943 | 0.054943 | 0.0 | 1.00 Comm | 0.045373 | 0.045373 | 0.045373 | 0.0 | 0.83 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.02 Other | | 0.125 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 57 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140447 -19.229721 -19.229721 20.732016 1.0431514 -1.0617787 62.214675 -19.229721 0 140500 -19.231739 -19.231739 0.27218526 0.13662575 0.41642752 0.26350252 -19.231739 0 140600 -19.231876 -19.231876 -0.20886846 -0.57666274 -0.3170555 0.26711286 -19.231876 0 140700 -19.231878 -19.231878 -0.026366299 -0.038635088 -0.043787657 0.0033238469 -19.231878 0 140800 -19.231878 -19.231878 0.028502992 0.53182269 -0.035133499 -0.41118021 -19.231878 0 140900 -19.231878 -19.231878 -0.0027675515 -0.0025633385 -0.0022133462 -0.0035259698 -19.231878 0 141000 -19.231878 -19.231878 0.00092105311 0.00092209417 0.0016721812 0.00016888399 -19.231878 0 141100 -19.231878 -19.231878 -0.00018378888 -0.00045890168 -0.00057409687 0.00048163192 -19.231878 0 141200 -19.231878 -19.231878 3.4219227e-05 -8.2390713e-05 -3.1622928e-05 0.00021667132 -19.231878 0 141258 -19.231878 -19.231878 -8.7883623e-07 -1.358516e-06 -4.4364603e-06 3.1584676e-06 -19.231878 0 Loop time of 5.16004 on 1 procs for 811 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2297213762 -19.2318780194 -19.2318780194 Force two-norm initial, final = 0.266308 2.3701e-08 Force max component initial, final = 0.261767 1.86769e-08 Final line search alpha, max atom move = 1 1.86769e-08 Iterations, force evaluations = 811 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9215 | 4.9215 | 4.9215 | 0.0 | 95.38 Neigh | 0.075421 | 0.075421 | 0.075421 | 0.0 | 1.46 Comm | 0.044491 | 0.044491 | 0.044491 | 0.0 | 0.86 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.02 Other | | 0.1175 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 84 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141258 -19.216195 -19.216195 19.025526 -0.53463745 -0.43475424 58.045969 -19.216195 0 141300 -19.217914 -19.217914 -1.031087 -1.3067452 -0.98932631 -0.7971895 -19.217914 0 141400 -19.218055 -19.218055 -0.097663784 0.27869413 -0.28363973 -0.28804575 -19.218055 0 141500 -19.218058 -19.218058 0.0054754593 0.093701406 -0.045095784 -0.032179244 -19.218058 0 141600 -19.218059 -19.218059 0.002400039 0.0099400419 -0.0065967685 0.0038568435 -19.218059 0 141700 -19.218059 -19.218059 -0.00032834701 -0.0003705899 -0.00023916832 -0.00037528282 -19.218059 0 141800 -19.218059 -19.218059 5.9065976e-07 -4.6249398e-06 1.6615221e-06 4.735397e-06 -19.218059 0 141900 -19.218059 -19.218059 1.7621499e-07 7.8349429e-07 -2.0599833e-07 -4.8851004e-08 -19.218059 0 142000 -19.218059 -19.218059 9.2924598e-08 -4.766128e-08 1.0802979e-07 2.1840528e-07 -19.218059 0 142100 -19.218059 -19.218059 -6.241895e-10 1.3006296e-09 3.7685634e-09 -6.9417614e-09 -19.218059 0 142123 -19.218059 -19.218059 -6.1983002e-11 -1.2120151e-10 -3.1563846e-11 -3.3183651e-11 -19.218059 0 Loop time of 5.48817 on 1 procs for 865 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.216194893 -19.2180585159 -19.2180585159 Force two-norm initial, final = 0.248445 6.45162e-13 Force max component initial, final = 0.244379 5.10624e-13 Final line search alpha, max atom move = 1 5.10624e-13 Iterations, force evaluations = 865 1727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2253 | 5.2253 | 5.2253 | 0.0 | 95.21 Neigh | 0.08872 | 0.08872 | 0.08872 | 0.0 | 1.62 Comm | 0.048138 | 0.048138 | 0.048138 | 0.0 | 0.88 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.02 Other | | 0.1248 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 96 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142123 -19.204351 -19.204351 17.180358 -1.2656847 -0.025488875 52.832246 -19.204351 0 142200 -19.205839 -19.205839 -0.35001697 -0.3958966 -0.19617024 -0.45798406 -19.205839 0 142300 -19.205868 -19.205868 0.18826928 0.19183167 0.30746403 0.065512141 -19.205868 0 142400 -19.205869 -19.205869 -0.011573799 -0.0086583876 -0.013446892 -0.012616118 -19.205869 0 142500 -19.205869 -19.205869 0.0057550151 0.0023135356 0.0027831686 0.012168341 -19.205869 0 142600 -19.205869 -19.205869 0.001166307 0.00079693773 0.00064018844 0.0020617948 -19.205869 0 142700 -19.205869 -19.205869 6.8289679e-05 5.3172375e-05 4.9520046e-05 0.00010217662 -19.205869 0 142800 -19.205869 -19.205869 1.5233084e-05 1.2441617e-05 1.3584125e-05 1.9673511e-05 -19.205869 0 142827 -19.205869 -19.205869 -6.1466876e-08 -1.4963045e-07 -2.1937329e-07 1.8460311e-07 -19.205869 0 Loop time of 4.43927 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2043505587 -19.2058686321 -19.2058686321 Force two-norm initial, final = 0.226128 8.38415e-09 Force max component initial, final = 0.22256 1.65337e-09 Final line search alpha, max atom move = 0.5 8.26684e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2426 | 4.2426 | 4.2426 | 0.0 | 95.57 Neigh | 0.056395 | 0.056395 | 0.056395 | 0.0 | 1.27 Comm | 0.037734 | 0.037734 | 0.037734 | 0.0 | 0.85 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.02 Other | | 0.1016 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 61 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142827 -19.194241 -19.194241 14.660492 -1.9405917 0.059506248 45.862561 -19.194241 0 142900 -19.195366 -19.195366 -0.13979858 -0.27153313 -0.035285634 -0.11257696 -19.195366 0 143000 -19.195397 -19.195397 0.56664437 0.97891202 -0.034427213 0.7554483 -19.195397 0 143100 -19.195398 -19.195398 0.014075869 0.080280803 -0.049500751 0.011447556 -19.195398 0 143200 -19.195398 -19.195398 0.00040139743 0.0030079295 0.017950886 -0.019754623 -19.195398 0 143300 -19.195398 -19.195398 -0.030028638 -0.044380622 -0.020786991 -0.024918301 -19.195398 0 143400 -19.195398 -19.195398 -0.00040990795 0.0010996435 -0.0020949231 -0.00023444421 -19.195398 0 143500 -19.195398 -19.195398 -0.00012525293 -0.00011322552 -3.5730764e-05 -0.0002268025 -19.195398 0 143600 -19.195398 -19.195398 -5.9139319e-06 -2.9957431e-06 -1.7228207e-05 2.4821541e-06 -19.195398 0 143663 -19.195398 -19.195398 2.2904974e-07 2.7167254e-06 1.7691842e-05 -1.9721418e-05 -19.195398 0 Loop time of 5.2365 on 1 procs for 836 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1942409201 -19.1953982135 -19.1953982135 Force two-norm initial, final = 0.196464 1.13792e-07 Force max component initial, final = 0.193307 8.31237e-08 Final line search alpha, max atom move = 1 8.31237e-08 Iterations, force evaluations = 836 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0201 | 5.0201 | 5.0201 | 0.0 | 95.87 Neigh | 0.051327 | 0.051327 | 0.051327 | 0.0 | 0.98 Comm | 0.043946 | 0.043946 | 0.043946 | 0.0 | 0.84 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.02 Other | | 0.12 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143663 -19.185766 -19.185766 12.233153 -2.2869669 0.21427628 38.772151 -19.185766 0 143700 -19.186531 -19.186531 -0.41027412 -1.1630865 -4.0241971 3.9564612 -19.186531 0 143800 -19.186603 -19.186603 -0.033455253 -0.018201343 -0.048012532 -0.034151885 -19.186603 0 143900 -19.186603 -19.186603 0.04581755 0.040586065 0.026800142 0.070066443 -19.186603 0 144000 -19.186603 -19.186603 -0.00079054964 -0.00063022394 -0.00049462489 -0.0012468001 -19.186603 0 144100 -19.186603 -19.186603 0.00079029912 0.0013956144 0.00044595572 0.00052932723 -19.186603 0 144200 -19.186603 -19.186603 9.3933796e-05 0.00011668779 -0.00093423534 0.0010993489 -19.186603 0 144300 -19.186603 -19.186603 -0.0010551237 -0.0012947549 -0.00044031119 -0.0014303049 -19.186603 0 144400 -19.186603 -19.186603 0.00012023291 0.00010364988 0.00014779989 0.00010924897 -19.186603 0 144500 -19.186603 -19.186603 -4.5275276e-07 -6.409487e-06 -2.4540396e-06 7.5052683e-06 -19.186603 0 144600 -19.186603 -19.186603 -6.7798947e-06 1.2862761e-06 -5.6392744e-06 -1.5986686e-05 -19.186603 0 144700 -19.186603 -19.186603 3.4860203e-08 2.7875401e-08 3.9057448e-08 3.7647759e-08 -19.186603 0 144795 -19.186603 -19.186603 -8.3345838e-10 -2.2975653e-09 -1.5465309e-09 1.343721e-09 -19.186603 0 Loop time of 7.05665 on 1 procs for 1132 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1857656231 -19.1866034725 -19.1866034725 Force two-norm initial, final = 0.166265 1.30155e-11 Force max component initial, final = 0.163503 9.69346e-12 Final line search alpha, max atom move = 1 9.69346e-12 Iterations, force evaluations = 1132 2259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8053 | 6.8053 | 6.8053 | 0.0 | 96.44 Neigh | 0.032815 | 0.032815 | 0.032815 | 0.0 | 0.47 Comm | 0.056068 | 0.056068 | 0.056068 | 0.0 | 0.79 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0012252 | 0.0012252 | 0.0012252 | 0.0 | 0.02 Other | | 0.161 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144795 -19.178843 -19.178843 9.891993 -2.373553 0.21960169 31.82993 -19.178843 0 144800 -19.179123 -19.179123 -40.067279 -49.654541 -51.523716 -19.023581 -19.179123 0 144900 -19.179399 -19.179399 -0.24938108 -0.3770325 0.38940144 -0.76051217 -19.179399 0 145000 -19.179407 -19.179407 0.39809951 0.14490528 0.40592005 0.64347319 -19.179407 0 145100 -19.179409 -19.179409 -0.11877696 -0.29737711 0.05318428 -0.11213805 -19.179409 0 145200 -19.179414 -19.179414 -0.00088058409 0.049886143 -0.05181002 -0.00071787539 -19.179414 0 145300 -19.179415 -19.179415 0.029340442 0.040101969 -0.0013730684 0.049292425 -19.179415 0 145400 -19.179415 -19.179415 0.0084490717 -0.021451621 0.018080763 0.028718073 -19.179415 0 145500 -19.179415 -19.179415 -0.00040042788 -0.00069714592 -0.00024293895 -0.00026119879 -19.179415 0 145600 -19.179415 -19.179415 -3.4412232e-10 6.1498417e-05 2.9763776e-05 -9.1263226e-05 -19.179415 0 145700 -19.179415 -19.179415 5.7178995e-07 1.31508e-06 5.8305246e-07 -1.8276258e-07 -19.179415 0 145741 -19.179415 -19.179415 4.7180406e-10 3.9351816e-11 1.6334665e-09 -2.5740614e-10 -19.179415 0 Loop time of 5.93657 on 1 procs for 946 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1788428782 -19.1794146946 -19.1794146946 Force two-norm initial, final = 0.136654 4.17193e-11 Force max component initial, final = 0.134285 1.00396e-11 Final line search alpha, max atom move = 0.5 5.01979e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7325 | 5.7325 | 5.7325 | 0.0 | 96.56 Neigh | 0.022189 | 0.022189 | 0.022189 | 0.0 | 0.37 Comm | 0.046393 | 0.046393 | 0.046393 | 0.0 | 0.78 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 0.02 Other | | 0.1342 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145741 -19.173391 -19.173391 7.7756517 -2.0562172 0.25131845 25.131854 -19.173391 0 145800 -19.173741 -19.173741 0.31164278 0.35773733 0.92136809 -0.34417707 -19.173741 0 145900 -19.173748 -19.173748 -0.32183523 -0.97194593 0.068343929 -0.061903682 -19.173748 0 146000 -19.173751 -19.173751 -0.036009252 -0.081188935 0.20291923 -0.22975806 -19.173751 0 146100 -19.173752 -19.173752 -0.03526205 -0.017780667 -0.039961347 -0.048044135 -19.173752 0 146200 -19.173752 -19.173752 -0.022426648 -0.049534278 -0.0051914009 -0.012554265 -19.173752 0 146300 -19.173752 -19.173752 -0.00071694982 -0.00076986685 -0.00022891252 -0.0011520701 -19.173752 0 146400 -19.173752 -19.173752 -0.00028685596 -8.0193997e-05 -7.4559615e-05 -0.00070581427 -19.173752 0 146500 -19.173752 -19.173752 0.00011842999 0.0001644572 -0.0002414247 0.00043225748 -19.173752 0 146600 -19.173752 -19.173752 2.1540293e-05 5.7688303e-05 2.4407423e-05 -1.7474848e-05 -19.173752 0 146690 -19.173752 -19.173752 -6.7077403e-08 1.0504728e-07 1.7162138e-08 -3.2344162e-07 -19.173752 0 Loop time of 6.02977 on 1 procs for 949 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.173391171 -19.1737524617 -19.1737524617 Force two-norm initial, final = 0.107972 1.44586e-09 Force max component initial, final = 0.106065 1.36504e-09 Final line search alpha, max atom move = 1 1.36504e-09 Iterations, force evaluations = 949 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8147 | 5.8147 | 5.8147 | 0.0 | 96.43 Neigh | 0.028841 | 0.028841 | 0.028841 | 0.0 | 0.48 Comm | 0.047348 | 0.047348 | 0.047348 | 0.0 | 0.79 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.0010347 | 0.0010347 | 0.0010347 | 0.0 | 0.02 Other | | 0.1376 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146690 -19.169336 -19.169336 5.6257331 -1.6372971 0.019474948 18.495021 -19.169336 0 146700 -19.169484 -19.169484 -2.393559 -9.1421292 -4.9422427 6.903695 -19.169484 0 146800 -19.169537 -19.169537 -0.10380871 -0.30039468 0.055531764 -0.066563217 -19.169537 0 146900 -19.169537 -19.169537 -0.017895379 -0.040544439 -0.018492084 0.0053503872 -19.169537 0 147000 -19.169537 -19.169537 -0.0015517609 0.00070477692 -0.0013726973 -0.0039873622 -19.169537 0 147100 -19.169537 -19.169537 -0.00020835185 0.00087905996 0.0021747697 -0.0036788852 -19.169537 0 147200 -19.169537 -19.169537 -0.0023970062 -0.0017717817 -0.003015463 -0.002403774 -19.169537 0 147300 -19.169537 -19.169537 -0.00028047932 7.5927841e-05 -0.0014197082 0.00050234243 -19.169537 0 147400 -19.169537 -19.169537 -0.00050753936 -0.0012179619 -0.00035280779 4.8151644e-05 -19.169537 0 147500 -19.169537 -19.169537 -0.00018713658 -0.00022294324 -0.00022260059 -0.00011586592 -19.169537 0 147600 -19.169537 -19.169537 -0.00031422574 4.8091567e-05 -0.00030323366 -0.00068753513 -19.169537 0 147628 -19.169537 -19.169537 -3.4588495e-05 -4.1867223e-05 -3.8052347e-05 -2.3845916e-05 -19.169537 0 Loop time of 5.87775 on 1 procs for 938 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1693363473 -19.1695374212 -19.1695374212 Force two-norm initial, final = 0.0795248 5.57691e-07 Force max component initial, final = 0.0780777 1.76786e-07 Final line search alpha, max atom move = 1 1.76786e-07 Iterations, force evaluations = 938 1873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6789 | 5.6789 | 5.6789 | 0.0 | 96.62 Neigh | 0.018417 | 0.018417 | 0.018417 | 0.0 | 0.31 Comm | 0.045749 | 0.045749 | 0.045749 | 0.0 | 0.78 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.02 Other | | 0.1334 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147628 -19.16662 -19.16662 3.8031104 -1.1482045 0.12769888 12.429837 -19.16662 0 147700 -19.166709 -19.166709 -0.052970793 -0.13505428 -0.049434886 0.025576782 -19.166709 0 147800 -19.166711 -19.166711 -0.053845363 -0.023516198 -0.049596254 -0.088423638 -19.166711 0 147900 -19.166712 -19.166712 -0.074229391 -0.001962772 -0.15819278 -0.062532618 -19.166712 0 148000 -19.166712 -19.166712 0.0029669703 0.0018544779 0.0033447074 0.0037017257 -19.166712 0 148100 -19.166712 -19.166712 -0.0023958461 -0.0020458498 -0.0084706637 0.0033289753 -19.166712 0 148200 -19.166712 -19.166712 -0.00077059754 -0.00068154359 0.00027374906 -0.0019039981 -19.166712 0 148300 -19.166712 -19.166712 0.0024784424 0.0021357438 0.0047417094 0.00055787394 -19.166712 0 148400 -19.166712 -19.166712 -6.5285742e-05 -8.7863742e-05 3.3232942e-05 -0.00014122643 -19.166712 0 148500 -19.166712 -19.166712 -8.9617406e-05 2.9332008e-06 -0.00026867047 -3.1149445e-06 -19.166712 0 148600 -19.166712 -19.166712 -2.4392572e-05 -6.3806568e-05 9.903722e-06 -1.9274871e-05 -19.166712 0 148685 -19.166712 -19.166712 -8.5240908e-08 1.1582022e-07 -2.9272133e-07 -7.8821615e-08 -19.166712 0 Loop time of 6.58726 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1666203043 -19.1667118467 -19.1667118467 Force two-norm initial, final = 0.053462 6.81887e-08 Force max component initial, final = 0.0524846 1.60854e-08 Final line search alpha, max atom move = 0.5 8.04271e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3686 | 6.3686 | 6.3686 | 0.0 | 96.68 Neigh | 0.014659 | 0.014659 | 0.014659 | 0.0 | 0.22 Comm | 0.051845 | 0.051845 | 0.051845 | 0.0 | 0.79 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.0011747 | 0.0011747 | 0.0011747 | 0.0 | 0.02 Other | | 0.1508 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148685 -19.16521 -19.16521 1.9156613 -0.60250391 -0.026678278 6.376166 -19.16521 0 148700 -19.165231 -19.165231 -1.6389734 -2.3342141 -1.515452 -1.0672542 -19.165231 0 148800 -19.165235 -19.165235 0.0019332912 0.060018542 -0.034676304 -0.019542364 -19.165235 0 148900 -19.165235 -19.165235 -0.0015279425 0.022837034 -0.002055272 -0.02536559 -19.165235 0 149000 -19.165235 -19.165235 0.002397857 -0.00067975947 0.017523929 -0.0096505984 -19.165235 0 149100 -19.165235 -19.165235 5.5284954e-05 0.00010821802 9.8842349e-05 -4.1205503e-05 -19.165235 0 149200 -19.165235 -19.165235 0.0005781304 0.0006719348 0.0005345506 0.00052790581 -19.165235 0 149300 -19.165235 -19.165235 4.4125237e-07 -1.92849e-08 -6.2886686e-07 1.9719089e-06 -19.165235 0 149400 -19.165235 -19.165235 5.7670799e-10 -1.2834216e-08 1.4317334e-08 2.4700571e-10 -19.165235 0 149401 -19.165235 -19.165235 5.7670799e-10 -1.2834216e-08 1.4317334e-08 2.4700571e-10 -19.165235 0 Loop time of 4.41431 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1652100259 -19.1652350465 -19.1652350465 Force two-norm initial, final = 0.0274375 1.28204e-10 Force max component initial, final = 0.0269272 6.04679e-11 Final line search alpha, max atom move = 0.5 3.02339e-11 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2694 | 4.2694 | 4.2694 | 0.0 | 96.72 Neigh | 0.0073462 | 0.0073462 | 0.0073462 | 0.0 | 0.17 Comm | 0.034695 | 0.034695 | 0.034695 | 0.0 | 0.79 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.00 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.02 Other | | 0.1019 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149401 -19.165085 -19.165085 0.28159502 0.094083361 0.013876531 0.73682517 -19.165085 0 149500 -19.165085 -19.165085 1.125159e-05 -0.00017325881 -2.125173e-05 0.00022826531 -19.165085 0 149600 -19.165085 -19.165085 0.00025249626 0.00031277872 0.00067686249 -0.00023215242 -19.165085 0 149700 -19.165085 -19.165085 -3.0881474e-07 -5.1210747e-07 -2.2790247e-07 -1.8643426e-07 -19.165085 0 149791 -19.165085 -19.165085 3.715612e-08 1.6394555e-08 4.8354596e-08 4.671921e-08 -19.165085 0 Loop time of 2.40434 on 1 procs for 390 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.165084751 -19.1650850633 -19.1650850633 Force two-norm initial, final = 0.00317725 3.29723e-10 Force max component initial, final = 0.00311194 2.04225e-10 Final line search alpha, max atom move = 1 2.04225e-10 Iterations, force evaluations = 390 779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3295 | 2.3295 | 2.3295 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018722 | 0.018722 | 0.018722 | 0.0 | 0.78 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.02 Other | | 0.05562 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149791 -19.166231 -19.166231 -1.4095871 0.51153901 0.044911364 -4.7852117 -19.166231 0 149800 -19.166241 -19.166241 -0.66068696 -0.82111069 -0.28756344 -0.87338677 -19.166241 0 149900 -19.166245 -19.166245 -0.12576147 0.051341245 -0.15322748 -0.27539818 -19.166245 0 150000 -19.166245 -19.166245 -0.11002966 -0.095163485 -0.095026066 -0.13989943 -19.166245 0 150100 -19.166245 -19.166245 0.012405138 0.030038932 -0.015118431 0.022294914 -19.166245 0 150200 -19.166246 -19.166246 0.0025651836 0.0022178528 0.00093701072 0.0045406874 -19.166246 0 150300 -19.166246 -19.166246 -0.00010090016 6.321495e-05 4.9594757e-05 -0.00041551018 -19.166246 0 150400 -19.166246 -19.166246 -9.8258698e-06 -0.00039781562 0.00018071969 0.00018761832 -19.166246 0 150500 -19.166246 -19.166246 9.1438208e-07 -7.799091e-06 1.6283976e-05 -5.7417391e-06 -19.166246 0 150548 -19.166246 -19.166246 7.5925118e-08 1.1752785e-07 7.5187067e-08 3.5060438e-08 -19.166246 0 Loop time of 4.68286 on 1 procs for 757 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1662307072 -19.1662455361 -19.1662455361 Force two-norm initial, final = 0.0206267 8.21453e-10 Force max component initial, final = 0.0202103 4.96345e-10 Final line search alpha, max atom move = 0.5 2.48173e-10 Iterations, force evaluations = 757 1513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5319 | 4.5319 | 4.5319 | 0.0 | 96.78 Neigh | 0.0046017 | 0.0046017 | 0.0046017 | 0.0 | 0.10 Comm | 0.036683 | 0.036683 | 0.036683 | 0.0 | 0.78 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.00 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.02 Other | | 0.1086 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150548 -19.168669 -19.168669 -3.2579429 0.901806 -0.20528443 -10.47035 -19.168669 0 150600 -19.168736 -19.168736 0.16266587 0.19160507 0.074889045 0.22150351 -19.168736 0 150700 -19.168738 -19.168738 -0.038339104 0.015804756 -0.09767103 -0.033151038 -19.168738 0 150800 -19.168738 -19.168738 0.00072877901 0.099712914 -0.0085386174 -0.088987959 -19.168738 0 150900 -19.168738 -19.168738 -0.0015988631 -0.0064828502 0.0043487777 -0.0026625169 -19.168738 0 151000 -19.168738 -19.168738 -0.0002466325 9.0151474e-05 -0.002629461 0.001799412 -19.168738 0 151100 -19.168738 -19.168738 0.00022352101 0.00048187662 0.00026803318 -7.9346756e-05 -19.168738 0 151171 -19.168738 -19.168738 -2.4350474e-05 -3.7658026e-05 -2.1816748e-05 -1.3576649e-05 -19.168738 0 Loop time of 3.9347 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1686687183 -19.168738074 -19.168738074 Force two-norm initial, final = 0.0450133 2.11518e-07 Force max component initial, final = 0.0442187 1.59016e-07 Final line search alpha, max atom move = 1 1.59016e-07 Iterations, force evaluations = 623 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8023 | 3.8023 | 3.8023 | 0.0 | 96.63 Neigh | 0.011245 | 0.011245 | 0.011245 | 0.0 | 0.29 Comm | 0.030525 | 0.030525 | 0.030525 | 0.0 | 0.78 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.00 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.02 Other | | 0.08979 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151171 -19.172438 -19.172438 -4.9075466 1.2599315 -0.21368986 -15.768881 -19.172438 0 151200 -19.172584 -19.172584 0.59984894 1.3425024 -2.142089 2.5991334 -19.172584 0 151300 -19.172596 -19.172596 0.022339976 -0.24269187 0.36099724 -0.051285436 -19.172596 0 151400 -19.172599 -19.172599 -0.15638499 0.048020675 -0.31696343 -0.20021221 -19.172599 0 151500 -19.1726 -19.1726 -0.15558381 0.068527875 -0.32164915 -0.21363016 -19.1726 0 151600 -19.172601 -19.172601 0.0044097883 -0.039549182 0.011424001 0.041354546 -19.172601 0 151700 -19.172601 -19.172601 0.0047905691 0.023298112 0.0075501877 -0.016476592 -19.172601 0 151800 -19.172601 -19.172601 0.0037433729 0.0041973665 -0.01234616 0.019378913 -19.172601 0 151900 -19.172601 -19.172601 0.013797395 0.020123463 0.0063273741 0.014941347 -19.172601 0 152000 -19.172601 -19.172601 3.4244974e-05 -7.7692692e-05 0.0001119027 6.8524913e-05 -19.172601 0 152057 -19.172601 -19.172601 -0.0001277224 -1.7622241e-05 -0.00027665413 -8.8890841e-05 -19.172601 0 Loop time of 5.66867 on 1 procs for 886 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1724380585 -19.1726011875 -19.1726011875 Force two-norm initial, final = 0.0677623 1.24355e-06 Force max component initial, final = 0.0665868 1.168e-06 Final line search alpha, max atom move = 1 1.168e-06 Iterations, force evaluations = 886 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.478 | 5.478 | 5.478 | 0.0 | 96.64 Neigh | 0.016281 | 0.016281 | 0.016281 | 0.0 | 0.29 Comm | 0.043913 | 0.043913 | 0.043913 | 0.0 | 0.77 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.02 Other | | 0.1292 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 17 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152057 -19.177603 -19.177603 -6.4135885 1.833419 -0.066223736 -21.007961 -19.177603 0 152100 -19.177878 -19.177878 -0.61875036 -0.42778323 -1.1263703 -0.30209758 -19.177878 0 152200 -19.177896 -19.177896 0.18793272 0.29253996 0.19769268 0.073565532 -19.177896 0 152300 -19.177897 -19.177897 -0.0312879 -0.1346643 0.18825856 -0.14745795 -19.177897 0 152400 -19.177898 -19.177898 0.076605245 0.022445992 0.12446952 0.082900223 -19.177898 0 152500 -19.177898 -19.177898 0.012002302 0.025751195 0.021713406 -0.011457695 -19.177898 0 152600 -19.177898 -19.177898 -0.0047494869 -0.0027963755 -0.0065886065 -0.0048634786 -19.177898 0 152700 -19.177898 -19.177898 0.0010684898 0.00054027044 -0.00086881911 0.0035340179 -19.177898 0 152800 -19.177898 -19.177898 -0.00033059764 -0.00064272488 -0.00030872329 -4.0344754e-05 -19.177898 0 152900 -19.177898 -19.177898 -3.3831161e-09 3.3564733e-07 -5.4805631e-07 2.0225963e-07 -19.177898 0 153000 -19.177898 -19.177898 3.0120003e-07 7.7983847e-07 2.6510093e-07 -1.4133932e-07 -19.177898 0 153100 -19.177898 -19.177898 1.0884049e-09 7.0327859e-09 -2.9631636e-09 -8.0440759e-10 -19.177898 0 153108 -19.177898 -19.177898 -3.6321618e-11 -2.4034317e-11 8.6477442e-11 -1.7140798e-10 -19.177898 0 Loop time of 6.53065 on 1 procs for 1051 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1776034312 -19.1778977325 -19.1778977325 Force two-norm initial, final = 0.09032 1.83e-12 Force max component initial, final = 0.0886913 7.23648e-13 Final line search alpha, max atom move = 0.5 3.61824e-13 Iterations, force evaluations = 1051 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3021 | 6.3021 | 6.3021 | 0.0 | 96.50 Neigh | 0.027222 | 0.027222 | 0.027222 | 0.0 | 0.42 Comm | 0.05148 | 0.05148 | 0.05148 | 0.0 | 0.79 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 0.02 Other | | 0.1485 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153108 -19.184226 -19.184226 -8.3332651 1.7661501 -0.2682052 -26.49774 -19.184226 0 153200 -19.184694 -19.184694 0.28044519 0.79561287 0.082393055 -0.036670336 -19.184694 0 153300 -19.184699 -19.184699 0.25638054 0.48581542 0.12339926 0.15992695 -19.184699 0 153400 -19.184699 -19.184699 -0.015752829 -0.074892585 -0.023184683 0.050818781 -19.184699 0 153500 -19.184699 -19.184699 -0.0001767641 0.011464357 0.011254855 -0.023249504 -19.184699 0 153600 -19.184699 -19.184699 0.018110992 0.010395608 0.0090190132 0.034918355 -19.184699 0 153700 -19.184699 -19.184699 -0.0017277047 -0.0023001286 -0.0023297606 -0.00055322485 -19.184699 0 153800 -19.184699 -19.184699 -9.4806692e-05 3.789316e-05 5.6689223e-05 -0.00037900246 -19.184699 0 153812 -19.184699 -19.184699 7.3015756e-05 0.00010983375 0.00011157132 -2.3578021e-06 -19.184699 0 Loop time of 4.54445 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1842264075 -19.1846991046 -19.1846991046 Force two-norm initial, final = 0.113715 1.28279e-06 Force max component initial, final = 0.111838 4.7076e-07 Final line search alpha, max atom move = 0.5 2.3538e-07 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3671 | 4.3671 | 4.3671 | 0.0 | 96.10 Neigh | 0.036189 | 0.036189 | 0.036189 | 0.0 | 0.80 Comm | 0.03678 | 0.03678 | 0.03678 | 0.0 | 0.81 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.00 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.02 Other | | 0.1035 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153812 -19.192395 -19.192395 -10.079517 1.8446067 -0.36713258 -31.716026 -19.192395 0 153900 -19.193078 -19.193078 -0.20277833 0.138232 -0.79774265 0.051175668 -19.193078 0 154000 -19.193086 -19.193086 0.010069224 0.016664884 0.013955465 -0.00041267559 -19.193086 0 154100 -19.193086 -19.193086 0.01798923 0.014930186 0.016415285 0.02262222 -19.193086 0 154200 -19.193086 -19.193086 0.0051525319 0.011466412 0.0043978817 -0.00040669781 -19.193086 0 154300 -19.193086 -19.193086 0.00090424781 0.00087258346 0.0018510554 -1.0895399e-05 -19.193086 0 154400 -19.193086 -19.193086 2.5726885e-06 -1.1794894e-06 -2.3716793e-07 9.1347227e-06 -19.193086 0 154500 -19.193086 -19.193086 2.275613e-07 6.9360849e-07 1.0326774e-06 -1.0436019e-06 -19.193086 0 154518 -19.193086 -19.193086 8.5374509e-10 -1.4776008e-08 -1.8858328e-09 1.9223076e-08 -19.193086 0 Loop time of 4.45008 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1923950187 -19.1930864853 -19.1930864853 Force two-norm initial, final = 0.136023 1.99731e-09 Force max component initial, final = 0.133816 3.84044e-10 Final line search alpha, max atom move = 0.5 1.92022e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2621 | 4.2621 | 4.2621 | 0.0 | 95.78 Neigh | 0.04658 | 0.04658 | 0.04658 | 0.0 | 1.05 Comm | 0.037723 | 0.037723 | 0.037723 | 0.0 | 0.85 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.02 Other | | 0.1027 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154518 -19.202188 -19.202188 -11.599897 1.8402906 -0.027393767 -36.612587 -19.202188 0 154600 -19.203115 -19.203115 0.097524501 0.086824258 0.11778332 0.087965922 -19.203115 0 154700 -19.203133 -19.203133 0.11201706 0.15838203 0.050643657 0.1270255 -19.203133 0 154800 -19.203133 -19.203133 0.0435685 0.1219712 -0.0077705301 0.016504835 -19.203133 0 154900 -19.203133 -19.203133 -0.0029152981 0.00062232573 -0.0025501031 -0.0068181171 -19.203133 0 155000 -19.203133 -19.203133 -0.00018265748 -0.00041817846 2.5353526e-05 -0.0001551475 -19.203133 0 155100 -19.203133 -19.203133 -0.00042864025 -0.00016892338 -0.001308938 0.00019194059 -19.203133 0 155200 -19.203133 -19.203133 -6.1252783e-05 -8.9294495e-05 2.8843935e-05 -0.00012330779 -19.203133 0 155300 -19.203133 -19.203133 -5.1944359e-06 -9.7958833e-06 -1.1603499e-06 -4.6270745e-06 -19.203133 0 155400 -19.203133 -19.203133 -3.8104473e-07 2.5159173e-07 -1.5987376e-07 -1.2348522e-06 -19.203133 0 155500 -19.203133 -19.203133 9.5089498e-08 1.6468999e-07 7.1836303e-08 4.8742198e-08 -19.203133 0 155557 -19.203133 -19.203133 -3.6163109e-09 -3.664592e-09 -2.2475715e-09 -4.9367693e-09 -19.203133 0 Loop time of 6.59384 on 1 procs for 1039 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2021875988 -19.2031334116 -19.2031334116 Force two-norm initial, final = 0.15694 3.32832e-11 Force max component initial, final = 0.154412 2.08208e-11 Final line search alpha, max atom move = 1 2.08208e-11 Iterations, force evaluations = 1039 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3261 | 6.3261 | 6.3261 | 0.0 | 95.94 Neigh | 0.06064 | 0.06064 | 0.06064 | 0.0 | 0.92 Comm | 0.05455 | 0.05455 | 0.05455 | 0.0 | 0.83 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.00 Modify | 0.0011322 | 0.0011322 | 0.0011322 | 0.0 | 0.02 Other | | 0.1512 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155557 -19.213651 -19.213651 -13.299311 1.3786517 0.022760886 -41.299346 -19.213651 0 155600 -19.214791 -19.214791 -2.3259937 0.97592181 -5.1512857 -2.8026172 -19.214791 0 155700 -19.214884 -19.214884 -0.051191075 0.0198425 -0.083796874 -0.089618851 -19.214884 0 155800 -19.214885 -19.214885 0.08152961 -0.03046404 0.15159079 0.12346208 -19.214885 0 155900 -19.214886 -19.214886 0.02460236 0.027578706 0.065019156 -0.018790781 -19.214886 0 156000 -19.214886 -19.214886 -0.0004644432 -0.00011287217 -0.0003705629 -0.00090989453 -19.214886 0 156100 -19.214886 -19.214886 0.00041688175 0.0012004133 0.00058535778 -0.0005351258 -19.214886 0 156200 -19.214886 -19.214886 7.1058788e-05 0.00013660452 0.00022827231 -0.00015170046 -19.214886 0 156300 -19.214886 -19.214886 -6.4167009e-05 -0.00013118208 -3.0794764e-05 -3.0524182e-05 -19.214886 0 156400 -19.214886 -19.214886 -1.5123628e-06 -3.8649009e-06 4.9674344e-07 -1.1689309e-06 -19.214886 0 156500 -19.214886 -19.214886 2.1877649e-08 -6.2828478e-08 8.5442928e-08 4.3018499e-08 -19.214886 0 156533 -19.214886 -19.214886 1.1491935e-08 1.0758945e-08 3.5478076e-09 2.0169053e-08 -19.214886 0 Loop time of 6.07115 on 1 procs for 976 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2136507962 -19.2148855944 -19.2148855944 Force two-norm initial, final = 0.176887 9.75717e-11 Force max component initial, final = 0.174095 8.50231e-11 Final line search alpha, max atom move = 1 8.50231e-11 Iterations, force evaluations = 976 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8235 | 5.8235 | 5.8235 | 0.0 | 95.92 Neigh | 0.05618 | 0.05618 | 0.05618 | 0.0 | 0.93 Comm | 0.050814 | 0.050814 | 0.050814 | 0.0 | 0.84 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.02 Other | | 0.1393 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156533 -19.226775 -19.226775 -14.880599 0.39952526 0.3101819 -45.351503 -19.226775 0 156600 -19.228253 -19.228253 -3.105671 -2.3202598 -6.5317272 -0.46502589 -19.228253 0 156700 -19.228302 -19.228302 -0.049065294 0.16047106 -0.036575326 -0.27109161 -19.228302 0 156800 -19.228303 -19.228303 0.011028085 -0.00018489387 -0.046907666 0.080176814 -19.228303 0 156900 -19.228303 -19.228303 0.060972122 0.0714718 0.05382808 0.057616487 -19.228303 0 157000 -19.228303 -19.228303 -0.00070057392 -0.00092924354 -0.00047628012 -0.00069619809 -19.228303 0 157100 -19.228303 -19.228303 -4.2405717e-05 -0.00022324456 2.05213e-05 7.5506108e-05 -19.228303 0 157200 -19.228303 -19.228303 0.00011125719 4.8161873e-05 0.00014202127 0.00014358843 -19.228303 0 157244 -19.228303 -19.228303 -8.2483316e-09 1.1047891e-06 -1.6962971e-06 5.6676302e-07 -19.228303 0 Loop time of 4.46036 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2267746815 -19.2283027073 -19.2283027073 Force two-norm initial, final = 0.194134 2.69829e-08 Force max component initial, final = 0.191074 7.14306e-09 Final line search alpha, max atom move = 0.5 3.57153e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.244 | 4.244 | 4.244 | 0.0 | 95.15 Neigh | 0.074228 | 0.074228 | 0.074228 | 0.0 | 1.66 Comm | 0.039574 | 0.039574 | 0.039574 | 0.0 | 0.89 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.02 Other | | 0.1016 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157244 -19.241359 -19.241359 -16.126319 -0.67944369 0.71198557 -48.411498 -19.241359 0 157300 -19.24306 -19.24306 3.4965608 5.6613616 -4.4760025 9.3043232 -19.24306 0 157400 -19.243136 -19.243136 0.20152178 -0.07656941 0.34497797 0.33615678 -19.243136 0 157500 -19.243137 -19.243137 -0.092767482 -0.30838015 0.077071225 -0.046993526 -19.243137 0 157600 -19.243137 -19.243137 0.019681638 0.011125613 0.01100351 0.036915791 -19.243137 0 157700 -19.243137 -19.243137 0.014482783 0.0099525682 0.018786066 0.014709715 -19.243137 0 157800 -19.243137 -19.243137 0.0008449357 0.0073291122 0.0027818634 -0.0075761685 -19.243137 0 157900 -19.243137 -19.243137 -0.0049871618 0.0014047492 -0.0093150565 -0.0070511781 -19.243137 0 157965 -19.243137 -19.243137 -5.3452653e-08 -4.8290522e-06 -1.6995008e-05 2.1663703e-05 -19.243137 0 Loop time of 4.58463 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2413586084 -19.2431374038 -19.2431374038 Force two-norm initial, final = 0.207235 7.73215e-07 Force max component initial, final = 0.203846 1.81949e-07 Final line search alpha, max atom move = 0.5 9.09743e-08 Iterations, force evaluations = 721 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3733 | 4.3733 | 4.3733 | 0.0 | 95.39 Neigh | 0.067592 | 0.067592 | 0.067592 | 0.0 | 1.47 Comm | 0.039382 | 0.039382 | 0.039382 | 0.0 | 0.86 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.02 Other | | 0.1033 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 73 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157965 -19.25694 -19.25694 -17.118289 -2.4830713 1.1541065 -50.025901 -19.25694 0 158000 -19.258689 -19.258689 -0.8222325 -0.01455703 -0.98998995 -1.4621505 -19.258689 0 158100 -19.258858 -19.258858 -0.24888369 0.40535389 -0.22964863 -0.92235632 -19.258858 0 158200 -19.258862 -19.258862 0.0025805679 0.035348188 -0.027170434 -0.00043605039 -19.258862 0 158300 -19.258862 -19.258862 0.023872985 -0.0055863282 0.062337188 0.014868097 -19.258862 0 158400 -19.258862 -19.258862 0.0017719304 0.00080462166 0.0017270535 0.002784116 -19.258862 0 158500 -19.258862 -19.258862 0.00062239516 0.00020977324 0.0011143406 0.00054307161 -19.258862 0 158600 -19.258862 -19.258862 0.00046060423 0.0010408516 0.00085433305 -0.00051337195 -19.258862 0 158700 -19.258862 -19.258862 5.7836858e-06 -0.00022119894 -5.7600687e-05 0.00029615069 -19.258862 0 158800 -19.258862 -19.258862 1.8020282e-05 2.4437149e-05 6.9106825e-05 -3.9483127e-05 -19.258862 0 158900 -19.258862 -19.258862 -0.00013664799 -0.00023406316 -0.00015195715 -2.3923647e-05 -19.258862 0 159000 -19.258862 -19.258862 2.0672527e-05 1.8821816e-05 1.8793303e-05 2.4402462e-05 -19.258862 0 159034 -19.258862 -19.258862 -9.2389584e-10 3.8204957e-08 -7.5286383e-09 -3.3448006e-08 -19.258862 0 Loop time of 6.71059 on 1 procs for 1069 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2569404236 -19.2588620499 -19.2588620499 Force two-norm initial, final = 0.214343 6.16069e-09 Force max component initial, final = 0.210515 1.34955e-09 Final line search alpha, max atom move = 0.5 6.74777e-10 Iterations, force evaluations = 1069 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4253 | 6.4253 | 6.4253 | 0.0 | 95.75 Neigh | 0.077231 | 0.077231 | 0.077231 | 0.0 | 1.15 Comm | 0.055809 | 0.055809 | 0.055809 | 0.0 | 0.83 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0011618 | 0.0011618 | 0.0011618 | 0.0 | 0.02 Other | | 0.1508 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159034 -19.27264 -19.27264 -16.608432 -4.4876503 2.6079195 -47.945565 -19.27264 0 159100 -19.274369 -19.274369 1.7565037 0.06556658 2.5805362 2.6234084 -19.274369 0 159200 -19.274449 -19.274449 -0.3309912 -0.43374073 -0.39296549 -0.16626738 -19.274449 0 159300 -19.27445 -19.27445 -0.11020787 -0.067040271 -0.28441807 0.020834746 -19.27445 0 159400 -19.27445 -19.27445 0.0020736521 0.0073745099 -0.0081627638 0.0070092103 -19.27445 0 159500 -19.27445 -19.27445 0.00028240924 0.00058913899 -0.00017483198 0.0004329207 -19.27445 0 159559 -19.27445 -19.27445 -2.0133065e-05 0.00012343756 -0.00029423053 0.00011039378 -19.27445 0 Loop time of 3.32502 on 1 procs for 525 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2726399162 -19.2744503992 -19.2744503992 Force two-norm initial, final = 0.206331 1.47241e-06 Force max component initial, final = 0.201634 1.23667e-06 Final line search alpha, max atom move = 1 1.23667e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1412 | 3.1412 | 3.1412 | 0.0 | 94.47 Neigh | 0.078003 | 0.078003 | 0.078003 | 0.0 | 2.35 Comm | 0.030518 | 0.030518 | 0.030518 | 0.0 | 0.92 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.00 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.02 Other | | 0.07462 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159559 -19.28694 -19.28694 -15.153638 -7.086767 4.2507658 -42.624913 -19.28694 0 159600 -19.288268 -19.288268 -3.1534333 -5.2171538 -2.3032586 -1.9398875 -19.288268 0 159700 -19.288355 -19.288355 -0.057444544 0.12734849 0.57165782 -0.87133994 -19.288355 0 159800 -19.288357 -19.288357 0.062208576 -0.053152932 0.047949001 0.19182966 -19.288357 0 159900 -19.288357 -19.288357 -0.0064204496 -0.0026290592 -0.013317025 -0.0033152645 -19.288357 0 160000 -19.288357 -19.288357 -0.010526794 -0.014800139 -0.0073283404 -0.0094519037 -19.288357 0 160100 -19.288357 -19.288357 0.019225246 -0.0068667988 0.029378186 0.03516435 -19.288357 0 160200 -19.288357 -19.288357 -3.9438865e-05 0.0021608413 0.0011544428 -0.0034336008 -19.288357 0 160300 -19.288357 -19.288357 2.5594793e-05 7.8794859e-05 -0.00010729121 0.00010528073 -19.288357 0 160400 -19.288357 -19.288357 3.5992292e-08 1.7940466e-05 -2.804954e-05 1.0217051e-05 -19.288357 0 160500 -19.288357 -19.288357 4.1403018e-07 8.2699059e-07 -1.8060867e-06 2.2211866e-06 -19.288357 0 160600 -19.288357 -19.288357 2.5573969e-09 1.6843972e-09 2.0157427e-09 3.9720508e-09 -19.288357 0 160610 -19.288357 -19.288357 5.5660695e-09 -2.4777872e-09 8.0099534e-09 1.1166042e-08 -19.288357 0 Loop time of 6.65404 on 1 procs for 1051 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2869398102 -19.2883566873 -19.2883566873 Force two-norm initial, final = 0.185617 5.87515e-11 Force max component initial, final = 0.179155 4.6937e-11 Final line search alpha, max atom move = 1 4.6937e-11 Iterations, force evaluations = 1051 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3804 | 6.3804 | 6.3804 | 0.0 | 95.89 Neigh | 0.067659 | 0.067659 | 0.067659 | 0.0 | 1.02 Comm | 0.054734 | 0.054734 | 0.054734 | 0.0 | 0.82 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.00 Modify | 0.0012004 | 0.0012004 | 0.0012004 | 0.0 | 0.02 Other | | 0.1498 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 75 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160610 -19.297946 -19.297946 -11.535858 -9.4195371 6.5855663 -31.773602 -19.297946 0 160700 -19.298726 -19.298726 0.24407287 0.037945352 0.2636132 0.43066006 -19.298726 0 160800 -19.298733 -19.298733 -0.029653771 -0.10688177 -0.23857159 0.25649205 -19.298733 0 160900 -19.298733 -19.298733 0.0032001541 0.018343493 -0.013195235 0.0044522037 -19.298733 0 161000 -19.298733 -19.298733 -0.00023281507 -0.0027034493 0.0030386754 -0.0010336712 -19.298733 0 161100 -19.298733 -19.298733 -0.00083671837 0.0023919628 0.0024571365 -0.0073592544 -19.298733 0 161200 -19.298733 -19.298733 -0.00028445214 0.00095510313 -0.0014932248 -0.0003152347 -19.298733 0 161300 -19.298733 -19.298733 -0.00032792473 -0.0016807824 -0.00050476065 0.0012017688 -19.298733 0 161400 -19.298733 -19.298733 0.00012146861 0.00061086156 -0.00051880572 0.00027235 -19.298733 0 161500 -19.298733 -19.298733 0.00095449627 0.00044620867 0.0012009818 0.0012162983 -19.298733 0 161600 -19.298733 -19.298733 0.00010354139 3.8855386e-05 0.00017639288 9.5375911e-05 -19.298733 0 161675 -19.298733 -19.298733 -1.3861192e-06 -2.6769673e-06 -9.5964423e-07 -5.2174599e-07 -19.298733 0 Loop time of 6.69635 on 1 procs for 1065 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2979462606 -19.2987329067 -19.2987329067 Force two-norm initial, final = 0.14425 1.0983e-07 Force max component initial, final = 0.133481 2.48203e-08 Final line search alpha, max atom move = 0.5 1.24101e-08 Iterations, force evaluations = 1065 2127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4372 | 6.4372 | 6.4372 | 0.0 | 96.13 Neigh | 0.049793 | 0.049793 | 0.049793 | 0.0 | 0.74 Comm | 0.054692 | 0.054692 | 0.054692 | 0.0 | 0.82 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0011435 | 0.0011435 | 0.0011435 | 0.0 | 0.02 Other | | 0.1533 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161675 -19.303944 -19.303944 -6.4178026 -11.635854 9.2377104 -16.855264 -19.303944 0 161700 -19.304124 -19.304124 -0.49219214 1.9187991 -2.2859575 -1.109418 -19.304124 0 161800 -19.304161 -19.304161 -0.046275833 -0.057844817 -0.76014944 0.67916675 -19.304161 0 161900 -19.304166 -19.304166 -0.11551033 -0.014718633 0.017712549 -0.34952492 -19.304166 0 162000 -19.304166 -19.304166 0.030815398 -0.069041085 0.022304524 0.13918275 -19.304166 0 162100 -19.304166 -19.304166 0.00025830133 -0.002925311 -0.0055552628 0.0092554778 -19.304166 0 162200 -19.304166 -19.304166 0.00689319 -0.016615537 0.045570849 -0.0082757424 -19.304166 0 162300 -19.304166 -19.304166 0.004568509 0.0044409266 -0.0058085133 0.015073113 -19.304166 0 162400 -19.304166 -19.304166 -0.0024401215 -0.00068795826 0.0011107932 -0.0077431995 -19.304166 0 162500 -19.304166 -19.304166 -0.0052996485 -0.010551542 -0.006932796 0.0015853924 -19.304166 0 162600 -19.304166 -19.304166 0.0025342011 0.0012692572 0.00072682789 0.0056065182 -19.304166 0 162700 -19.304166 -19.304166 0.00043399567 0.0012900666 0.00062176702 -0.00060984659 -19.304166 0 162733 -19.304166 -19.304166 -2.0938559e-07 -1.0678613e-07 -2.0801749e-07 -3.1335314e-07 -19.304166 0 Loop time of 6.68411 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3039444801 -19.3041664212 -19.3041664212 Force two-norm initial, final = 0.0953533 8.32069e-08 Force max component initial, final = 0.0707834 1.82704e-08 Final line search alpha, max atom move = 0.5 9.13519e-09 Iterations, force evaluations = 1058 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4265 | 6.4265 | 6.4265 | 0.0 | 96.15 Neigh | 0.050636 | 0.050636 | 0.050636 | 0.0 | 0.76 Comm | 0.054149 | 0.054149 | 0.054149 | 0.0 | 0.81 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.0012116 | 0.0012116 | 0.0012116 | 0.0 | 0.02 Other | | 0.1513 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 54 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162733 -19.304423 -19.304423 -0.6142147 -11.929951 11.047891 -0.96058373 -19.304423 0 162800 -19.304436 -19.304436 0.020163995 0.031246104 0.058033593 -0.028787711 -19.304436 0 162900 -19.304436 -19.304436 -0.001620995 -0.001406372 -0.0011981243 -0.0022584887 -19.304436 0 163000 -19.304436 -19.304436 0.0011005606 0.0013292229 0.0010583465 0.00091411232 -19.304436 0 163088 -19.304436 -19.304436 1.1678168e-06 4.3191033e-06 -4.5523584e-07 -3.6041713e-07 -19.304436 0 Loop time of 2.21421 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3044234295 -19.304435529 -19.304435529 Force two-norm initial, final = 0.0683915 1.06389e-06 Force max component initial, final = 0.0500905 2.17476e-07 Final line search alpha, max atom move = 0.5 1.08738e-07 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1459 | 2.1459 | 2.1459 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017123 | 0.017123 | 0.017123 | 0.0 | 0.77 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.02 Other | | 0.05069 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163088 -19.299388 -19.299388 6.2137028 1.2512491 1.0749389 16.31492 -19.299388 0 163100 -19.299532 -19.299532 -2.7527224 -3.0390271 -3.0783777 -2.1407625 -19.299532 0 163200 -19.299568 -19.299568 0.052971106 0.12404703 0.13764199 -0.1027757 -19.299568 0 163300 -19.29957 -19.29957 -0.00051349728 -0.0018291557 0.00048884432 -0.00020018043 -19.29957 0 163400 -19.29957 -19.29957 -0.014435819 -0.012492494 -0.014778704 -0.016036259 -19.29957 0 163500 -19.29957 -19.29957 0.00017940939 0.00046495766 0.00055854377 -0.00048527327 -19.29957 0 163560 -19.29957 -19.29957 5.1009586e-05 3.846933e-05 6.453896e-05 5.0020468e-05 -19.29957 0 Loop time of 2.98064 on 1 procs for 472 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2993881563 -19.2995698409 -19.2995698409 Force two-norm initial, final = 0.0701234 4.53972e-07 Force max component initial, final = 0.0685007 2.71028e-07 Final line search alpha, max atom move = 1 2.71028e-07 Iterations, force evaluations = 472 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8562 | 2.8562 | 2.8562 | 0.0 | 95.82 Neigh | 0.031355 | 0.031355 | 0.031355 | 0.0 | 1.05 Comm | 0.024812 | 0.024812 | 0.024812 | 0.0 | 0.83 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.02 Other | | 0.06765 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163560 -19.294596 -19.294596 5.9130211 -10.20612 11.640181 16.305003 -19.294596 0 163600 -19.294773 -19.294773 0.60610462 -1.9141967 3.2700095 0.46250104 -19.294773 0 163700 -19.294787 -19.294787 -0.06347675 0.03252247 -0.059752478 -0.16320024 -19.294787 0 163800 -19.294787 -19.294787 0.0013549457 -0.0032066093 0.011193972 -0.0039225259 -19.294787 0 163900 -19.294787 -19.294787 0.011056749 0.027325665 -0.015034614 0.020879198 -19.294787 0 164000 -19.294787 -19.294787 0.00072150188 0.001194065 0.00072074146 0.0002496992 -19.294787 0 164100 -19.294787 -19.294787 -0.00053976262 -0.00022570084 -0.0011122736 -0.00028131338 -19.294787 0 164105 -19.294787 -19.294787 0.0010072347 0.0019453616 -0.00029356672 0.0013699091 -19.294787 0 Loop time of 3.40195 on 1 procs for 545 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2945961607 -19.2947871785 -19.2947871785 Force two-norm initial, final = 0.0953575 1.01103e-05 Force max component initial, final = 0.0684704 8.1725e-06 Final line search alpha, max atom move = 1 8.1725e-06 Iterations, force evaluations = 545 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2711 | 3.2711 | 3.2711 | 0.0 | 96.15 Neigh | 0.024679 | 0.024679 | 0.024679 | 0.0 | 0.73 Comm | 0.027854 | 0.027854 | 0.027854 | 0.0 | 0.82 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.02 Other | | 0.07759 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164105 -19.287631 -19.287631 8.5435797 -8.9748385 11.007573 23.598004 -19.287631 0 164200 -19.287998 -19.287998 -0.4046961 -0.48483096 -0.46283651 -0.26642082 -19.287998 0 164300 -19.288002 -19.288002 0.23158849 0.41976177 0.29036405 -0.015360343 -19.288002 0 164400 -19.288002 -19.288002 0.010107517 -0.085730837 -0.036222485 0.15227587 -19.288002 0 164500 -19.288004 -19.288004 -0.032711599 -0.023255341 -0.077252732 0.0023732773 -19.288004 0 164600 -19.288004 -19.288004 -0.01084236 -0.055851267 0.0084196991 0.014904488 -19.288004 0 164700 -19.288004 -19.288004 0.01142606 0.015393794 0.0027915991 0.016092788 -19.288004 0 164800 -19.288004 -19.288004 0.00052947189 0.00030350458 0.0030833419 -0.0017984308 -19.288004 0 164900 -19.288004 -19.288004 0.00035494492 0.0017764428 -0.0010747095 0.00036310152 -19.288004 0 165000 -19.288004 -19.288004 6.1165727e-07 1.8358029e-06 4.5927705e-07 -4.6010812e-07 -19.288004 0 165100 -19.288004 -19.288004 1.5243555e-08 3.7514341e-08 2.2890104e-08 -1.467378e-08 -19.288004 0 165168 -19.288004 -19.288004 2.1371008e-10 3.4471629e-10 2.8696486e-10 9.4490738e-12 -19.288004 0 Loop time of 6.6022 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2876311789 -19.2880038741 -19.2880038741 Force two-norm initial, final = 0.117249 2.25022e-12 Force max component initial, final = 0.0991121 1.44845e-12 Final line search alpha, max atom move = 1 1.44845e-12 Iterations, force evaluations = 1063 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3751 | 6.3751 | 6.3751 | 0.0 | 96.56 Neigh | 0.024158 | 0.024158 | 0.024158 | 0.0 | 0.37 Comm | 0.051736 | 0.051736 | 0.051736 | 0.0 | 0.78 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0011892 | 0.0011892 | 0.0011892 | 0.0 | 0.02 Other | | 0.1498 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 27 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165168 -19.280276 -19.280276 9.0934476 -7.6908279 9.8074267 25.163744 -19.280276 0 165200 -19.280667 -19.280667 0.069953878 0.076594379 0.27103246 -0.1377652 -19.280667 0 165300 -19.280703 -19.280703 0.0084889435 -0.51172573 0.6321768 -0.094984238 -19.280703 0 165400 -19.280703 -19.280703 -0.086670648 -0.043930876 -0.1272064 -0.088874673 -19.280703 0 165500 -19.280704 -19.280704 0.001937287 0.001254623 0.0043083947 0.00024884326 -19.280704 0 165528 -19.280704 -19.280704 -0.00068802766 7.8622383e-05 -0.0011107525 -0.0010319529 -19.280704 0 Loop time of 2.28272 on 1 procs for 360 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2802762815 -19.2807035447 -19.2807035447 Force two-norm initial, final = 0.119766 8.8042e-06 Force max component initial, final = 0.105713 4.66706e-06 Final line search alpha, max atom move = 1 4.66706e-06 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.192 | 2.192 | 2.192 | 0.0 | 96.03 Neigh | 0.019761 | 0.019761 | 0.019761 | 0.0 | 0.87 Comm | 0.018709 | 0.018709 | 0.018709 | 0.0 | 0.82 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.02 Other | | 0.05173 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165528 -19.273516 -19.273516 8.5412495 -6.2487754 8.2661651 23.606359 -19.273516 0 165600 -19.273884 -19.273884 -0.079103001 -0.17086599 -0.31685906 0.25041605 -19.273884 0 165700 -19.273889 -19.273889 -0.00032839089 0.0011317338 0.00069062436 -0.0028075308 -19.273889 0 165800 -19.273889 -19.273889 0.017587531 0.0072598288 0.008717014 0.03678575 -19.273889 0 165900 -19.273889 -19.273889 -0.0022005668 -0.0015725019 -0.0020246333 -0.0030045653 -19.273889 0 166000 -19.273889 -19.273889 -0.0043258746 -0.0026124664 -0.0014615417 -0.0089036158 -19.273889 0 166100 -19.273889 -19.273889 -0.0018191826 0.00050014432 -0.000824651 -0.0051330412 -19.273889 0 166148 -19.273889 -19.273889 5.2207091e-05 -0.00019092774 -8.7590433e-05 0.00043513945 -19.273889 0 Loop time of 3.87415 on 1 procs for 620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2735161383 -19.2738889249 -19.2738889249 Force two-norm initial, final = 0.110037 2.26671e-06 Force max component initial, final = 0.0991965 1.82842e-06 Final line search alpha, max atom move = 1 1.82842e-06 Iterations, force evaluations = 620 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7391 | 3.7391 | 3.7391 | 0.0 | 96.51 Neigh | 0.016655 | 0.016655 | 0.016655 | 0.0 | 0.43 Comm | 0.030452 | 0.030452 | 0.030452 | 0.0 | 0.79 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.02 Other | | 0.08719 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43674 ave 43674 max 43674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43674 Ave neighs/atom = 376.5 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166148 -19.267903 -19.267903 7.4326338 -4.5974993 6.6667417 20.228659 -19.267903 0 166200 -19.268158 -19.268158 -0.14919487 -0.18782568 -0.022058231 -0.23770071 -19.268158 0 166300 -19.268168 -19.268168 -0.005567264 0.02027025 0.0058075525 -0.042779595 -19.268168 0 166400 -19.268168 -19.268168 0.003763306 0.013123363 0.0054654226 -0.0072988673 -19.268168 0 166500 -19.268168 -19.268168 0.0022975022 -0.030440753 -0.0061111646 0.043444424 -19.268168 0 166600 -19.268168 -19.268168 0.0017667692 0.0012497173 0.0021935461 0.0018570442 -19.268168 0 166700 -19.268168 -19.268168 6.3390423e-05 9.0070902e-05 3.8460956e-05 6.1639412e-05 -19.268168 0 166800 -19.268168 -19.268168 1.2776623e-06 5.6143976e-07 2.007997e-06 1.2635502e-06 -19.268168 0 166854 -19.268168 -19.268168 5.8793016e-10 -3.9183401e-10 -9.8639984e-10 3.1420243e-09 -19.268168 0 Loop time of 4.42352 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2679029456 -19.2681679474 -19.2681679474 Force two-norm initial, final = 0.0929975 1.12483e-10 Force max component initial, final = 0.085024 1.87922e-11 Final line search alpha, max atom move = 0.5 9.39609e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2601 | 4.2601 | 4.2601 | 0.0 | 96.31 Neigh | 0.027882 | 0.027882 | 0.027882 | 0.0 | 0.63 Comm | 0.035212 | 0.035212 | 0.035212 | 0.0 | 0.80 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.02 Other | | 0.09939 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43778 ave 43778 max 43778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43778 Ave neighs/atom = 377.397 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166854 -19.263726 -19.263726 5.4986475 -3.1982869 4.6356331 15.058596 -19.263726 0 166900 -19.263867 -19.263867 0.1489525 0.18130832 0.16751037 0.098038819 -19.263867 0 167000 -19.263875 -19.263875 0.0028383726 -0.00027363218 0.0021076007 0.0066811493 -19.263875 0 167100 -19.263875 -19.263875 0.0012420265 0.00057610041 0.0022255748 0.00092440422 -19.263875 0 167200 -19.263875 -19.263875 -0.00073479854 -0.00018482202 -0.0020502337 3.0660066e-05 -19.263875 0 167300 -19.263875 -19.263875 0.00017273365 4.6537608e-05 7.8476092e-05 0.00039318726 -19.263875 0 167400 -19.263875 -19.263875 0.00026112261 0.00014397559 0.00014946422 0.00048992803 -19.263875 0 167500 -19.263875 -19.263875 0.00020954665 0.0001410515 0.00016388593 0.00032370253 -19.263875 0 167600 -19.263875 -19.263875 2.3350885e-06 2.3607029e-06 2.7534239e-06 1.8911387e-06 -19.263875 0 167700 -19.263875 -19.263875 -2.3115638e-07 -1.6937843e-07 -1.5833996e-07 -3.6575075e-07 -19.263875 0 167795 -19.263875 -19.263875 -1.0796941e-10 -1.7749306e-10 -3.1021643e-10 1.6380126e-10 -19.263875 0 Loop time of 5.80949 on 1 procs for 941 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.263726468 -19.2638754775 -19.2638754775 Force two-norm initial, final = 0.0686524 1.72176e-12 Force max component initial, final = 0.0633072 1.30435e-12 Final line search alpha, max atom move = 1 1.30435e-12 Iterations, force evaluations = 941 1879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6174 | 5.6174 | 5.6174 | 0.0 | 96.69 Neigh | 0.011217 | 0.011217 | 0.011217 | 0.0 | 0.19 Comm | 0.045905 | 0.045905 | 0.045905 | 0.0 | 0.79 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.02 Other | | 0.1337 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43802 ave 43802 max 43802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43802 Ave neighs/atom = 377.603 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167795 -19.261122 -19.261122 3.3159766 -2.2123815 2.7784635 9.381848 -19.261122 0 167800 -19.261157 -19.261157 -9.403458 -11.857175 -7.9985634 -8.3546358 -19.261157 0 167900 -19.26118 -19.26118 -0.017122424 -0.088046649 -0.028879351 0.065558728 -19.26118 0 168000 -19.26118 -19.26118 -0.024681169 0.0085198197 -0.022228384 -0.060334945 -19.26118 0 168100 -19.26118 -19.26118 -0.0035090178 -0.00023537084 -0.015316714 0.0050250312 -19.26118 0 168200 -19.26118 -19.26118 -0.0090023777 -0.014337258 -0.018819568 0.006149693 -19.26118 0 168300 -19.26118 -19.26118 0.002059682 0.001888075 0.0024855431 0.0018054281 -19.26118 0 168400 -19.26118 -19.26118 -0.0017696473 -0.00021052346 -0.0012551544 -0.0038432639 -19.26118 0 168500 -19.26118 -19.26118 5.4520327e-07 7.5791456e-06 -5.8046881e-06 -1.3884768e-07 -19.26118 0 168511 -19.26118 -19.26118 -1.9076885e-05 -6.6034913e-05 -8.6193378e-06 1.7423595e-05 -19.26118 0 Loop time of 4.66014 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2611216704 -19.2611803405 -19.2611803405 Force two-norm initial, final = 0.0428399 7.59909e-07 Force max component initial, final = 0.0394483 2.77696e-07 Final line search alpha, max atom move = 0.5 1.38848e-07 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5057 | 4.5057 | 4.5057 | 0.0 | 96.69 Neigh | 0.010917 | 0.010917 | 0.010917 | 0.0 | 0.23 Comm | 0.036105 | 0.036105 | 0.036105 | 0.0 | 0.77 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.02 Other | | 0.1064 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44490 ave 44490 max 44490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44490 Ave neighs/atom = 383.534 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168511 -19.260159 -19.260159 1.4680589 -0.69017998 1.3365003 3.7578564 -19.260159 0 168600 -19.260168 -19.260168 -0.0091802267 -0.0056150781 -0.0013530542 -0.020572548 -19.260168 0 168700 -19.260168 -19.260168 -0.0035586578 -0.011090407 0.0043163824 -0.0039019489 -19.260168 0 168800 -19.260168 -19.260168 -0.001412092 -0.0062962329 0.0014233201 0.00063663697 -19.260168 0 168900 -19.260168 -19.260168 -0.00037912616 -4.1812679e-05 -0.0019215506 0.00082598477 -19.260168 0 169000 -19.260168 -19.260168 -0.00017412551 -0.00031125984 0.00018848983 -0.00039960654 -19.260168 0 169100 -19.260168 -19.260168 -5.4781361e-05 -4.8385718e-05 -0.00013628191 2.0323548e-05 -19.260168 0 169200 -19.260168 -19.260168 -1.3845695e-06 -2.0203256e-06 3.6269405e-06 -5.7603235e-06 -19.260168 0 169300 -19.260168 -19.260168 -2.3697061e-08 -3.5629862e-08 -5.0766711e-08 1.5305391e-08 -19.260168 0 169400 -19.260168 -19.260168 -2.2133602e-10 -1.6554814e-10 -1.7569384e-10 -3.2276606e-10 -19.260168 0 169401 -19.260168 -19.260168 8.2765114e-11 6.0304803e-10 1.979485e-10 -5.5270118e-10 -19.260168 0 Loop time of 5.64476 on 1 procs for 890 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2601588434 -19.2601678341 -19.2601678341 Force two-norm initial, final = 0.0172614 3.59214e-12 Force max component initial, final = 0.0158024 2.53606e-12 Final line search alpha, max atom move = 1 2.53606e-12 Iterations, force evaluations = 890 1777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4663 | 5.4663 | 5.4663 | 0.0 | 96.84 Neigh | 0.0043728 | 0.0043728 | 0.0043728 | 0.0 | 0.08 Comm | 0.043422 | 0.043422 | 0.043422 | 0.0 | 0.77 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.02 Other | | 0.1295 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44066 ave 44066 max 44066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44066 Ave neighs/atom = 379.879 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169401 -19.260847 -19.260847 -0.81244149 0.47854224 -0.65505594 -2.2608108 -19.260847 0 169500 -19.26085 -19.26085 -0.025227499 -0.034120022 -0.0056081433 -0.035954332 -19.26085 0 169600 -19.26085 -19.26085 0.00412057 0.0017193177 0.012304064 -0.0016616713 -19.26085 0 169700 -19.26085 -19.26085 0.013612068 0.01855901 0.0089337428 0.013343453 -19.26085 0 169800 -19.26085 -19.26085 -8.061464e-05 -0.00039900266 -1.5594688e-05 0.00017275343 -19.26085 0 169900 -19.26085 -19.26085 1.1480765e-05 -3.0183408e-05 -1.711023e-05 8.1735934e-05 -19.26085 0 170000 -19.26085 -19.26085 2.0592112e-07 2.0998457e-07 6.0107037e-08 3.4767176e-07 -19.26085 0 170100 -19.26085 -19.26085 9.8188043e-09 9.5272002e-09 9.409454e-09 1.0519759e-08 -19.26085 0 170108 -19.26085 -19.26085 -1.2134579e-09 -1.2734808e-09 -1.4515009e-09 -9.1539186e-10 -19.26085 0 Loop time of 4.42441 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2608469194 -19.260850345 -19.260850345 Force two-norm initial, final = 0.0102544 1.15281e-11 Force max component initial, final = 0.00950752 6.10394e-12 Final line search alpha, max atom move = 0.5 3.05197e-12 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2865 | 4.2865 | 4.2865 | 0.0 | 96.88 Neigh | 0.001966 | 0.001966 | 0.001966 | 0.0 | 0.04 Comm | 0.033917 | 0.033917 | 0.033917 | 0.0 | 0.77 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.02 Other | | 0.1011 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44122 ave 44122 max 44122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44122 Ave neighs/atom = 380.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170108 -19.263178 -19.263178 -2.9850102 1.5157324 -2.4019271 -8.0688359 -19.263178 0 170200 -19.26322 -19.26322 -0.3377416 -0.34346162 -0.2406996 -0.42906359 -19.26322 0 170300 -19.263221 -19.263221 -0.0012165693 0.15745565 0.036072706 -0.19717806 -19.263221 0 170400 -19.263221 -19.263221 0.025378247 -0.021150498 0.017035826 0.080249412 -19.263221 0 170500 -19.263221 -19.263221 -0.048220522 0.015272855 0.019825313 -0.17975974 -19.263221 0 170600 -19.263221 -19.263221 0.00035047669 -0.0060102438 -0.0068727645 0.013934438 -19.263221 0 170700 -19.263221 -19.263221 0.0021463829 0.0038662216 0.0038551844 -0.0012822573 -19.263221 0 170800 -19.263221 -19.263221 -0.011387632 -0.015208162 -0.013956513 -0.0049982218 -19.263221 0 170900 -19.263221 -19.263221 0.00057475684 -0.00094317829 -0.00083237308 0.0034998219 -19.263221 0 171000 -19.263221 -19.263221 -0.00055138098 -0.00074342974 -0.0005837424 -0.0003269708 -19.263221 0 171010 -19.263221 -19.263221 0.00021723939 0.00011300882 0.00016372749 0.00037498184 -19.263221 0 Loop time of 5.66927 on 1 procs for 902 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.263177723 -19.2632213233 -19.2632213233 Force two-norm initial, final = 0.0365083 1.81285e-06 Force max component initial, final = 0.0339315 1.57691e-06 Final line search alpha, max atom move = 1 1.57691e-06 Iterations, force evaluations = 902 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4827 | 5.4827 | 5.4827 | 0.0 | 96.71 Neigh | 0.011882 | 0.011882 | 0.011882 | 0.0 | 0.21 Comm | 0.044244 | 0.044244 | 0.044244 | 0.0 | 0.78 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.0009985 | 0.0009985 | 0.0009985 | 0.0 | 0.02 Other | | 0.1292 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44066 ave 44066 max 44066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44066 Ave neighs/atom = 379.879 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171010 -19.2671 -19.2671 -4.609355 3.1435911 -3.9394679 -13.032188 -19.2671 0 171100 -19.26722 -19.26722 0.040694964 0.041747289 0.044951362 0.035386242 -19.26722 0 171200 -19.26722 -19.26722 -0.031680436 -0.063970885 -0.097766915 0.066696492 -19.26722 0 171300 -19.26722 -19.26722 0.055663039 0.053156481 0.060130228 0.053702408 -19.26722 0 171400 -19.267221 -19.267221 0.0020478273 0.00015127237 0.00042865075 0.0055635588 -19.267221 0 171500 -19.267221 -19.267221 0.010172654 0.0079443389 0.010530168 0.012043454 -19.267221 0 171600 -19.267221 -19.267221 0.0037708548 0.0050671286 0.0032516371 0.0029937986 -19.267221 0 171655 -19.267221 -19.267221 0.00039415272 0.00029111964 0.00052291341 0.00036842512 -19.267221 0 Loop time of 4.12975 on 1 procs for 645 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.267100184 -19.2672205135 -19.2672205135 Force two-norm initial, final = 0.0596603 3.06754e-06 Force max component initial, final = 0.0547985 2.1985e-06 Final line search alpha, max atom move = 1 2.1985e-06 Iterations, force evaluations = 645 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9841 | 3.9841 | 3.9841 | 0.0 | 96.47 Neigh | 0.019258 | 0.019258 | 0.019258 | 0.0 | 0.47 Comm | 0.03231 | 0.03231 | 0.03231 | 0.0 | 0.78 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.02 Other | | 0.09317 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43882 ave 43882 max 43882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43882 Ave neighs/atom = 378.293 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171655 -19.272468 -19.272468 -6.3667082 4.0729897 -5.5421207 -17.630994 -19.272468 0 171700 -19.27268 -19.27268 0.21722669 -0.45840239 1.7248958 -0.61481334 -19.27268 0 171800 -19.272688 -19.272688 0.22734894 0.1970846 0.23783373 0.24712848 -19.272688 0 171900 -19.272689 -19.272689 0.086962402 0.039647396 0.10920198 0.11203783 -19.272689 0 172000 -19.27269 -19.27269 0.12797135 -0.05199822 0.23625085 0.19966143 -19.27269 0 172100 -19.272692 -19.272692 0.0069697245 0.01306364 0.0091551206 -0.0013095873 -19.272692 0 172200 -19.272692 -19.272692 0.00033970716 0.0015843169 0.0019466096 -0.002511805 -19.272692 0 172300 -19.272692 -19.272692 -0.0023741157 -0.00064192534 0.00040315582 -0.0068835777 -19.272692 0 172400 -19.272692 -19.272692 -0.00035602448 0.0010714016 -0.0010332391 -0.001106236 -19.272692 0 172500 -19.272692 -19.272692 -2.3661973e-05 -9.3650976e-05 -0.0001010877 0.00012375276 -19.272692 0 172600 -19.272692 -19.272692 -2.6412806e-05 -0.00012691594 8.2205977e-05 -3.4528455e-05 -19.272692 0 172700 -19.272692 -19.272692 -3.9147271e-05 2.7025573e-05 -5.119452e-05 -9.3272867e-05 -19.272692 0 172800 -19.272692 -19.272692 -1.9326975e-06 -2.2286841e-06 -2.1960318e-06 -1.3733765e-06 -19.272692 0 172900 -19.272692 -19.272692 -2.7358737e-07 -5.548268e-07 -4.8616909e-08 -2.1731839e-07 -19.272692 0 173000 -19.272692 -19.272692 -2.593524e-09 -1.6662667e-09 -4.1675013e-09 -1.9468041e-09 -19.272692 0 173043 -19.272692 -19.272692 7.2801659e-11 3.6960201e-11 1.3041768e-10 5.1027091e-11 -19.272692 0 Loop time of 8.78299 on 1 procs for 1388 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2724675012 -19.2726917142 -19.2726917142 Force two-norm initial, final = 0.0807966 6.72104e-13 Force max component initial, final = 0.0741249 5.48216e-13 Final line search alpha, max atom move = 1 5.48216e-13 Iterations, force evaluations = 1388 2770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4818 | 8.4818 | 8.4818 | 0.0 | 96.57 Neigh | 0.031591 | 0.031591 | 0.031591 | 0.0 | 0.36 Comm | 0.068576 | 0.068576 | 0.068576 | 0.0 | 0.78 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0014839 | 0.0014839 | 0.0014839 | 0.0 | 0.02 Other | | 0.1992 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43746 ave 43746 max 43746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43746 Ave neighs/atom = 377.121 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173043 -19.279023 -19.279023 -7.7421669 5.2064042 -7.1678674 -21.265038 -19.279023 0 173100 -19.279342 -19.279342 -1.5260608 -1.6091624 -0.84319408 -2.1258258 -19.279342 0 173200 -19.279353 -19.279353 -0.0059336354 -0.0021307528 0.00083241155 -0.016502565 -19.279353 0 173300 -19.279353 -19.279353 -0.0062817386 -0.0081637396 -0.012969428 0.0022879515 -19.279353 0 173400 -19.279353 -19.279353 -0.0002605254 -0.0034062874 -0.0011381706 0.0037628818 -19.279353 0 173500 -19.279353 -19.279353 -0.0009072575 -0.001207783 -0.0010773112 -0.00043667831 -19.279353 0 173600 -19.279353 -19.279353 0.00011357666 0.00063810062 0.00071314167 -0.0010105123 -19.279353 0 173700 -19.279353 -19.279353 7.3879822e-05 3.2784695e-05 4.9006804e-05 0.00013984797 -19.279353 0 173749 -19.279353 -19.279353 -1.2124795e-09 1.3759261e-06 -1.4692898e-06 8.9726218e-08 -19.279353 0 Loop time of 4.38326 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2790226319 -19.2793526177 -19.2793526177 Force two-norm initial, final = 0.0983028 3.75781e-08 Force max component initial, final = 0.0893853 6.86664e-09 Final line search alpha, max atom move = 0.5 3.43332e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2225 | 4.2225 | 4.2225 | 0.0 | 96.33 Neigh | 0.025536 | 0.025536 | 0.025536 | 0.0 | 0.58 Comm | 0.034997 | 0.034997 | 0.034997 | 0.0 | 0.80 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.02 Other | | 0.09926 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43577 ave 43577 max 43577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43577 Ave neighs/atom = 375.664 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173749 -19.286268 -19.286268 -8.4494627 6.4675439 -8.5883582 -23.227574 -19.286268 0 173800 -19.286656 -19.286656 0.25066211 0.46270773 0.080064657 0.20921395 -19.286656 0 173900 -19.286666 -19.286666 0.17981311 0.024432529 0.030367916 0.4846389 -19.286666 0 174000 -19.286666 -19.286666 -0.022273121 0.041656446 -0.010093764 -0.098382046 -19.286666 0 174100 -19.286667 -19.286667 0.021847345 0.019653638 0.0093987911 0.036489607 -19.286667 0 174200 -19.286667 -19.286667 0.001229783 -0.0011362493 -0.0034117571 0.0082373555 -19.286667 0 174300 -19.286667 -19.286667 -0.0006260481 -0.0005546826 -0.00037494661 -0.00094851509 -19.286667 0 174400 -19.286667 -19.286667 0.00035047186 0.00037462992 0.00030682292 0.00036996273 -19.286667 0 174409 -19.286667 -19.286667 -0.00017001725 -0.00032842826 -0.00022394681 4.2323328e-05 -19.286667 0 Loop time of 4.15143 on 1 procs for 660 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2862684762 -19.2866665449 -19.2866665449 Force two-norm initial, final = 0.109137 1.73296e-06 Force max component initial, final = 0.0976109 1.37962e-06 Final line search alpha, max atom move = 1 1.37962e-06 Iterations, force evaluations = 660 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9886 | 3.9886 | 3.9886 | 0.0 | 96.08 Neigh | 0.032615 | 0.032615 | 0.032615 | 0.0 | 0.79 Comm | 0.034055 | 0.034055 | 0.034055 | 0.0 | 0.82 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.02 Other | | 0.09525 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43569 ave 43569 max 43569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43569 Ave neighs/atom = 375.595 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174409 -19.293354 -19.293354 -8.0518466 7.9291478 -9.8180688 -22.266619 -19.293354 0 174500 -19.293723 -19.293723 0.93366481 1.4452877 0.4347623 0.92094443 -19.293723 0 174600 -19.293725 -19.293725 -0.0094561904 0.030195721 -0.027682615 -0.030881677 -19.293725 0 174700 -19.293725 -19.293725 0.012511805 -0.031231977 0.040241872 0.028525521 -19.293725 0 174800 -19.293725 -19.293725 -0.0035886079 -0.026112884 -0.004642535 0.019989595 -19.293725 0 174900 -19.293725 -19.293725 -0.002393683 -0.00052124226 -0.0040411762 -0.0026186305 -19.293725 0 175000 -19.293725 -19.293725 0.0003322077 0.00060341735 0.00022702387 0.00016618188 -19.293725 0 175100 -19.293725 -19.293725 -0.00059001334 7.7965652e-05 -0.0010420184 -0.00080598728 -19.293725 0 175136 -19.293725 -19.293725 1.1561946e-05 -2.6739629e-06 -3.3105681e-05 7.046548e-05 -19.293725 0 Loop time of 4.57998 on 1 procs for 727 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2933543302 -19.2937249727 -19.2937249727 Force two-norm initial, final = 0.109 4.62104e-07 Force max component initial, final = 0.0935478 2.96062e-07 Final line search alpha, max atom move = 1 2.96062e-07 Iterations, force evaluations = 727 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.398 | 4.398 | 4.398 | 0.0 | 96.03 Neigh | 0.038467 | 0.038467 | 0.038467 | 0.0 | 0.84 Comm | 0.037786 | 0.037786 | 0.037786 | 0.0 | 0.83 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.02 Other | | 0.1048 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43577 ave 43577 max 43577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43577 Ave neighs/atom = 375.664 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175136 -19.29892 -19.29892 -6.0936598 9.2743576 -10.621055 -16.934282 -19.29892 0 175200 -19.299137 -19.299137 0.23545172 0.19042246 0.11654085 0.39939184 -19.299137 0 175300 -19.299144 -19.299144 -0.0058643356 -0.012959024 -0.029454603 0.02482062 -19.299144 0 175400 -19.299145 -19.299145 0.13297282 0.17323304 0.15213414 0.073551292 -19.299145 0 175500 -19.299145 -19.299145 0.0033504741 0.0043322902 0.015878587 -0.010159455 -19.299145 0 175600 -19.299145 -19.299145 0.0060115048 0.004062569 0.0060402239 0.0079317216 -19.299145 0 175700 -19.299145 -19.299145 -0.00060215919 -0.0012802841 0.0003206853 -0.00084687874 -19.299145 0 175800 -19.299145 -19.299145 -0.00017850367 -0.00023122963 -0.0004597756 0.00015549422 -19.299145 0 175842 -19.299145 -19.299145 -9.698986e-08 -2.1419706e-06 -3.3893456e-06 5.2403466e-06 -19.299145 0 Loop time of 4.47295 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2989196205 -19.299144572 -19.299144572 Force two-norm initial, final = 0.0935936 3.77551e-07 Force max component initial, final = 0.071128 8.47974e-08 Final line search alpha, max atom move = 0.5 4.23987e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3047 | 4.3047 | 4.3047 | 0.0 | 96.24 Neigh | 0.02914 | 0.02914 | 0.02914 | 0.0 | 0.65 Comm | 0.036376 | 0.036376 | 0.036376 | 0.0 | 0.81 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.02 Other | | 0.1018 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43649 ave 43649 max 43649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43649 Ave neighs/atom = 376.284 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175842 -19.301176 -19.301176 -2.2609645 10.566541 -10.620425 -6.7290087 -19.301176 0 175900 -19.301218 -19.301218 -0.091252435 0.092935642 -0.24164633 -0.12504661 -19.301218 0 176000 -19.301219 -19.301219 0.14430794 0.20080406 0.19813845 0.03398131 -19.301219 0 176100 -19.30122 -19.30122 -0.0021873381 -0.12192429 0.087952933 0.027409342 -19.30122 0 176200 -19.30122 -19.30122 0.0084283445 -0.051726553 0.079871796 -0.0028602092 -19.30122 0 176300 -19.30122 -19.30122 -0.0088330965 -0.015864543 -0.003169624 -0.0074651222 -19.30122 0 176400 -19.30122 -19.30122 0.01112422 0.0032296419 0.014965564 0.015177455 -19.30122 0 176500 -19.30122 -19.30122 -0.00092412493 -0.0014248027 -0.00094930126 -0.00039827082 -19.30122 0 176600 -19.30122 -19.30122 0.0002460972 0.00046569499 7.6114585e-06 0.00026498517 -19.30122 0 176700 -19.30122 -19.30122 -6.6094512e-06 -0.00010607793 1.8691408e-05 6.7558167e-05 -19.30122 0 176800 -19.30122 -19.30122 -9.0101131e-05 -0.00019592533 6.4698259e-06 -8.0847885e-05 -19.30122 0 176855 -19.30122 -19.30122 7.2951154e-05 8.7643741e-05 3.4568272e-05 9.664145e-05 -19.30122 0 Loop time of 6.32843 on 1 procs for 1013 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3011759124 -19.3012199778 -19.3012199778 Force two-norm initial, final = 0.069193 5.6886e-07 Force max component initial, final = 0.0446004 4.05857e-07 Final line search alpha, max atom move = 1 4.05857e-07 Iterations, force evaluations = 1013 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1222 | 6.1222 | 6.1222 | 0.0 | 96.74 Neigh | 0.010732 | 0.010732 | 0.010732 | 0.0 | 0.17 Comm | 0.049406 | 0.049406 | 0.049406 | 0.0 | 0.78 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.02 Other | | 0.1448 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43654 ave 43654 max 43654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43654 Ave neighs/atom = 376.328 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176855 -19.298422 -19.298422 3.3349436 11.036551 -9.7435736 8.7118535 -19.298422 0 176900 -19.298482 -19.298482 -0.16797942 -0.25943239 -0.042643731 -0.20186214 -19.298482 0 177000 -19.298484 -19.298484 0.079137106 0.057433327 0.0075299799 0.17244801 -19.298484 0 177100 -19.298484 -19.298484 0.03535564 0.047516528 0.048101314 0.010449078 -19.298484 0 177200 -19.298484 -19.298484 0.0088976904 -0.006535713 -0.0071850672 0.040413851 -19.298484 0 177300 -19.298484 -19.298484 0.0023695694 0.0045145178 -0.00032961873 0.0029238093 -19.298484 0 177400 -19.298484 -19.298484 -0.0043440707 -0.0054863982 -0.0071813343 -0.00036447949 -19.298484 0 177500 -19.298484 -19.298484 -0.0056013744 -0.008735215 -0.008663312 0.00059440374 -19.298484 0 177600 -19.298484 -19.298484 0.0021532071 0.0028837384 0.003362897 0.00021298581 -19.298484 0 177652 -19.298484 -19.298484 0.00021664998 0.00036477196 0.00039135721 -0.00010617923 -19.298484 0 Loop time of 5.0476 on 1 procs for 797 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2984222441 -19.29848445 -19.29848445 Force two-norm initial, final = 0.0721943 3.28916e-06 Force max component initial, final = 0.0463449 1.6439e-06 Final line search alpha, max atom move = 1 1.6439e-06 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8758 | 4.8758 | 4.8758 | 0.0 | 96.60 Neigh | 0.014771 | 0.014771 | 0.014771 | 0.0 | 0.29 Comm | 0.040065 | 0.040065 | 0.040065 | 0.0 | 0.79 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.00 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.02 Other | | 0.1159 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43646 ave 43646 max 43646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43646 Ave neighs/atom = 376.259 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177652 -19.290039 -19.290039 10.038042 10.522469 -7.837383 27.429039 -19.290039 0 177700 -19.290518 -19.290518 0.92530418 1.4243916 1.3220978 0.029423111 -19.290518 0 177800 -19.290538 -19.290538 -0.019363862 -0.14370782 0.16623322 -0.080616986 -19.290538 0 177900 -19.290538 -19.290538 -0.01621017 -0.027710397 -0.013344661 -0.0075754514 -19.290538 0 178000 -19.290538 -19.290538 -0.00018827287 0.001451261 -0.0019403279 -7.5751757e-05 -19.290538 0 178100 -19.290538 -19.290538 0.00011145423 0.00019887376 0.00021366278 -7.8173843e-05 -19.290538 0 178200 -19.290538 -19.290538 3.224974e-05 -0.00014519123 -0.00016344366 0.0004053841 -19.290538 0 178300 -19.290538 -19.290538 -1.4086284e-06 -8.4167642e-07 -7.5729292e-07 -2.6269159e-06 -19.290538 0 178400 -19.290538 -19.290538 -2.8173365e-07 -1.5906101e-08 -7.8517265e-08 -7.5077758e-07 -19.290538 0 178500 -19.290538 -19.290538 -1.007202e-09 1.1442594e-07 -2.0766543e-07 9.0217884e-08 -19.290538 0 178600 -19.290538 -19.290538 5.7059453e-08 -2.287068e-07 4.9899648e-07 -9.9111318e-08 -19.290538 0 178700 -19.290538 -19.290538 -4.4786579e-08 -5.184531e-08 -6.6216953e-08 -1.6297475e-08 -19.290538 0 178709 -19.290538 -19.290538 -7.4778379e-10 -2.9286867e-09 7.4053012e-10 -5.5194768e-11 -19.290538 0 Loop time of 6.73873 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2900394734 -19.2905381296 -19.2905381296 Force two-norm initial, final = 0.129631 2.51279e-10 Force max component initial, final = 0.115191 5.09176e-11 Final line search alpha, max atom move = 0.5 2.54588e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4952 | 6.4952 | 6.4952 | 0.0 | 96.39 Neigh | 0.036083 | 0.036083 | 0.036083 | 0.0 | 0.54 Comm | 0.053355 | 0.053355 | 0.053355 | 0.0 | 0.79 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0011711 | 0.0011711 | 0.0011711 | 0.0 | 0.02 Other | | 0.1527 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43606 ave 43606 max 43606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43606 Ave neighs/atom = 375.914 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178709 -19.277117 -19.277117 15.739116 8.8550896 -5.6310733 43.993332 -19.277117 0 178800 -19.278315 -19.278315 -0.50483008 0.29737912 -0.73720165 -1.0746677 -19.278315 0 178900 -19.278321 -19.278321 -0.10992676 -0.064590979 -0.12943953 -0.13574976 -19.278321 0 179000 -19.278323 -19.278323 -0.20271758 -0.081020372 -0.11384233 -0.41329002 -19.278323 0 179100 -19.278337 -19.278337 0.030550911 0.70875837 0.13506006 -0.7521657 -19.278337 0 179200 -19.278337 -19.278337 0.0011942828 -0.003631858 0.0012499045 0.0059648017 -19.278337 0 179300 -19.278337 -19.278337 7.4878071e-05 0.0005258896 -0.00022804153 -7.3213861e-05 -19.278337 0 179400 -19.278337 -19.278337 0.00019519973 8.9539389e-05 0.00070808235 -0.00021202256 -19.278337 0 179420 -19.278337 -19.278337 3.2445467e-08 -3.3461699e-06 5.0847628e-06 -1.6412565e-06 -19.278337 0 Loop time of 4.47562 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2771174644 -19.2783371944 -19.2783371944 Force two-norm initial, final = 0.193365 8.95613e-08 Force max component initial, final = 0.184805 2.13707e-08 Final line search alpha, max atom move = 0.5 1.06853e-08 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2755 | 4.2755 | 4.2755 | 0.0 | 95.53 Neigh | 0.060899 | 0.060899 | 0.060899 | 0.0 | 1.36 Comm | 0.037819 | 0.037819 | 0.037819 | 0.0 | 0.85 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.02 Other | | 0.1004 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43606 ave 43606 max 43606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43606 Ave neighs/atom = 375.914 Neighbor list builds = 61 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179420 -19.261804 -19.261804 19.713669 6.4337134 -3.4990548 56.206347 -19.261804 0 179500 -19.263637 -19.263637 -0.9061992 1.0391817 -1.1259893 -2.6317901 -19.263637 0 179600 -19.263661 -19.263661 0.11456498 0.086417314 0.34737693 -0.090099311 -19.263661 0 179700 -19.263661 -19.263661 -0.089059788 -0.3227414 -0.10097175 0.15653378 -19.263661 0 179800 -19.263663 -19.263663 -0.11323027 0.22378113 -0.13055645 -0.4329155 -19.263663 0 179900 -19.263664 -19.263664 0.00051195812 0.00033186814 0.00054312811 0.00066087812 -19.263664 0 180000 -19.263664 -19.263664 -1.7631383e-05 -1.6658524e-06 -5.0481938e-05 -7.4635896e-07 -19.263664 0 180073 -19.263664 -19.263664 -7.0677618e-06 -1.0012297e-05 -7.4897664e-06 -3.7012217e-06 -19.263664 0 Loop time of 4.12064 on 1 procs for 653 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2618038613 -19.2636635185 -19.2636635185 Force two-norm initial, final = 0.242414 6.25576e-08 Force max component initial, final = 0.236208 4.21032e-08 Final line search alpha, max atom move = 1 4.21032e-08 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9309 | 3.9309 | 3.9309 | 0.0 | 95.40 Neigh | 0.060955 | 0.060955 | 0.060955 | 0.0 | 1.48 Comm | 0.035033 | 0.035033 | 0.035033 | 0.0 | 0.85 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.02 Other | | 0.09284 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43498 ave 43498 max 43498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43498 Ave neighs/atom = 374.983 Neighbor list builds = 68 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180073 -19.246098 -19.246098 20.859015 3.5303276 -1.9467491 60.993467 -19.246098 0 180100 -19.247987 -19.247987 1.09652 -1.7324652 -5.8980552 10.92008 -19.247987 0 180200 -19.248233 -19.248233 0.0022922375 -0.0094876928 0.44218308 -0.42581868 -19.248233 0 180300 -19.248235 -19.248235 0.019248308 0.0079148718 0.025477559 0.024352492 -19.248235 0 180400 -19.248235 -19.248235 -0.011632156 -0.0071969175 -0.018873528 -0.0088260231 -19.248235 0 180499 -19.248235 -19.248235 -9.7971219e-05 -7.4246588e-05 -6.4096928e-05 -0.00015557014 -19.248235 0 Loop time of 2.76192 on 1 procs for 426 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2460979626 -19.248234701 -19.248234701 Force two-norm initial, final = 0.261552 8.84307e-07 Force max component initial, final = 0.256464 6.54083e-07 Final line search alpha, max atom move = 1 6.54083e-07 Iterations, force evaluations = 426 851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6193 | 2.6193 | 2.6193 | 0.0 | 94.84 Neigh | 0.054659 | 0.054659 | 0.054659 | 0.0 | 1.98 Comm | 0.024775 | 0.024775 | 0.024775 | 0.0 | 0.90 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.02 Other | | 0.06259 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 58 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180499 -19.231214 -19.231214 20.343182 1.0023344 -0.83738098 60.864591 -19.231214 0 180500 -19.23132 -19.23132 -11.567902 -14.400648 -14.438352 -5.8647074 -19.23132 0 180600 -19.23328 -19.23328 -0.24993785 0.089351471 -0.55291311 -0.2862519 -19.23328 0 180700 -19.2333 -19.2333 -0.078116171 0.050287104 -0.23316846 -0.051467154 -19.2333 0 180800 -19.233301 -19.233301 -0.0058292294 -0.0034544414 -0.0031568317 -0.010876415 -19.233301 0 180900 -19.233301 -19.233301 -0.0026817641 -0.0036091454 -0.0037747845 -0.00066136246 -19.233301 0 181000 -19.233301 -19.233301 5.6061867e-05 -4.9324295e-05 9.0729444e-05 0.00012678045 -19.233301 0 181100 -19.233301 -19.233301 1.2990964e-06 3.441619e-06 3.0711812e-06 -2.615511e-06 -19.233301 0 181200 -19.233301 -19.233301 -9.9195846e-07 -1.5095802e-07 -1.0649639e-06 -1.7599535e-06 -19.233301 0 181205 -19.233301 -19.233301 -4.0179676e-09 2.3387018e-09 -1.563672e-08 1.2441151e-09 -19.233301 0 Loop time of 4.55386 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.231214428 -19.233300658 -19.233300658 Force two-norm initial, final = 0.260532 2.83874e-09 Force max component initial, final = 0.256075 5.69651e-10 Final line search alpha, max atom move = 0.5 2.84826e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3324 | 4.3324 | 4.3324 | 0.0 | 95.14 Neigh | 0.077345 | 0.077345 | 0.077345 | 0.0 | 1.70 Comm | 0.039847 | 0.039847 | 0.039847 | 0.0 | 0.88 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.02 Other | | 0.1033 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 83 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181205 -19.217761 -19.217761 18.816985 -0.65403941 -0.24037313 57.345367 -19.217761 0 181300 -19.219563 -19.219563 0.78473885 0.83189531 0.39226643 1.1300548 -19.219563 0 181400 -19.219575 -19.219575 -0.6654818 -0.7271721 -1.092791 -0.17648232 -19.219575 0 181500 -19.219582 -19.219582 -0.21298543 -0.36971327 0.071234406 -0.34047742 -19.219582 0 181600 -19.219587 -19.219587 0.09436809 0.12496818 0.081900219 0.07623587 -19.219587 0 181700 -19.219587 -19.219587 -0.0035955382 -0.00056633571 -0.0079143233 -0.0023059555 -19.219587 0 181786 -19.219587 -19.219587 -0.0017366093 -0.00076006459 -0.0035424039 -0.00090735953 -19.219587 0 Loop time of 3.64217 on 1 procs for 581 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.217760846 -19.2195868875 -19.2195868875 Force two-norm initial, final = 0.245446 1.61634e-05 Force max component initial, final = 0.241415 1.49207e-05 Final line search alpha, max atom move = 1 1.49207e-05 Iterations, force evaluations = 581 1161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.484 | 3.484 | 3.484 | 0.0 | 95.66 Neigh | 0.043383 | 0.043383 | 0.043383 | 0.0 | 1.19 Comm | 0.030871 | 0.030871 | 0.030871 | 0.0 | 0.85 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.02 Other | | 0.08311 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181786 -19.205932 -19.205932 17.040599 -1.3868439 0.067677501 52.440963 -19.205932 0 181800 -19.207137 -19.207137 1.249204 1.2787612 1.2166954 1.2521553 -19.207137 0 181900 -19.207407 -19.207407 -1.6322067 -1.3064279 -2.6077456 -0.9824467 -19.207407 0 182000 -19.207432 -19.207432 -0.022166381 0.025985516 -0.034827954 -0.057656704 -19.207432 0 182100 -19.207432 -19.207432 -0.047847568 -0.053678114 -0.012356746 -0.077507843 -19.207432 0 182200 -19.207432 -19.207432 0.0024807169 0.0031161713 0.002823369 0.0015026103 -19.207432 0 182300 -19.207432 -19.207432 0.0011794585 0.0011272104 0.0027640178 -0.00035285282 -19.207432 0 182400 -19.207432 -19.207432 6.3509581e-05 9.0396427e-05 4.2467602e-05 5.7664714e-05 -19.207432 0 182500 -19.207432 -19.207432 -1.5816161e-06 -1.760496e-06 3.0204821e-06 -6.0048345e-06 -19.207432 0 182502 -19.207432 -19.207432 2.3713202e-08 4.7503113e-08 -1.1971528e-07 1.4335177e-07 -19.207432 0 Loop time of 4.48914 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.205932392 -19.2074322189 -19.2074322189 Force two-norm initial, final = 0.224464 4.99426e-09 Force max component initial, final = 0.220897 8.60116e-10 Final line search alpha, max atom move = 0.5 4.30058e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2882 | 4.2882 | 4.2882 | 0.0 | 95.52 Neigh | 0.058208 | 0.058208 | 0.058208 | 0.0 | 1.30 Comm | 0.038674 | 0.038674 | 0.038674 | 0.0 | 0.86 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.02 Other | | 0.103 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182502 -19.195816 -19.195816 14.654269 -1.9761619 0.27351386 45.665454 -19.195816 0 182600 -19.196951 -19.196951 0.20584937 0.21858612 0.18204238 0.21691961 -19.196951 0 182700 -19.196965 -19.196965 0.026386698 0.013178411 0.022078524 0.04390316 -19.196965 0 182800 -19.196966 -19.196966 0.0027294239 0.0037264841 -0.0037020531 0.0081638407 -19.196966 0 182900 -19.196966 -19.196966 0.010272919 0.0072979764 0.012160596 0.011360184 -19.196966 0 183000 -19.196966 -19.196966 0.006163993 0.0069874623 0.0082492675 0.0032552493 -19.196966 0 183100 -19.196966 -19.196966 6.0710612e-05 -1.1128437e-05 0.00046721423 -0.00027395396 -19.196966 0 183200 -19.196966 -19.196966 -9.1899414e-05 0.0002339929 -0.00021878248 -0.00029090866 -19.196966 0 183218 -19.196966 -19.196966 7.0634264e-06 1.4658798e-05 5.0592858e-07 6.0255523e-06 -19.196966 0 Loop time of 4.46198 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1958157571 -19.1969656748 -19.1969656748 Force two-norm initial, final = 0.195627 1.3432e-07 Force max component initial, final = 0.192462 6.18154e-08 Final line search alpha, max atom move = 0.5 3.09077e-08 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2818 | 4.2818 | 4.2818 | 0.0 | 95.96 Neigh | 0.03998 | 0.03998 | 0.03998 | 0.0 | 0.90 Comm | 0.037236 | 0.037236 | 0.037236 | 0.0 | 0.83 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.02 Other | | 0.102 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183218 -19.187324 -19.187324 12.21875 -2.3393544 0.33281114 38.662794 -19.187324 0 183300 -19.188144 -19.188144 -0.42076332 -0.38184347 -0.18936628 -0.69108021 -19.188144 0 183400 -19.18815 -19.18815 -0.046751787 -0.096052018 0.10921033 -0.15341367 -19.18815 0 183500 -19.188151 -19.188151 0.1477589 0.19021784 0.44835725 -0.19529839 -19.188151 0 183600 -19.188158 -19.188158 0.85004975 -0.29668313 1.530394 1.3164384 -19.188158 0 183700 -19.188158 -19.188158 0.010892316 0.0073250779 0.00024095851 0.025110912 -19.188158 0 183800 -19.188158 -19.188158 -0.0052404345 0.0015704171 -0.0019378332 -0.015353887 -19.188158 0 183900 -19.188158 -19.188158 0.00014973291 6.1204431e-05 -0.00011817762 0.00050617191 -19.188158 0 183938 -19.188158 -19.188158 -1.3907359e-06 -4.6769966e-05 4.3895781e-05 -1.2980221e-06 -19.188158 0 Loop time of 4.5314 on 1 procs for 720 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1873236275 -19.1881582865 -19.1881582865 Force two-norm initial, final = 0.16581 3.58362e-07 Force max component initial, final = 0.163029 1.97308e-07 Final line search alpha, max atom move = 0.5 9.86541e-08 Iterations, force evaluations = 720 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3432 | 4.3432 | 4.3432 | 0.0 | 95.85 Neigh | 0.04707 | 0.04707 | 0.04707 | 0.0 | 1.04 Comm | 0.037633 | 0.037633 | 0.037633 | 0.0 | 0.83 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.02 Other | | 0.1025 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183938 -19.180387 -19.180387 9.8503545 -2.3961022 0.22496361 31.722202 -19.180387 0 184000 -19.180934 -19.180934 0.099975584 0.39922154 0.73377533 -0.83307012 -19.180934 0 184100 -19.180956 -19.180956 -0.22937487 0.12446226 -0.37672935 -0.43585752 -19.180956 0 184200 -19.180957 -19.180957 -0.017738962 0.052707934 -0.038258743 -0.067666076 -19.180957 0 184300 -19.180957 -19.180957 -0.033407496 -0.023576694 -0.022766824 -0.053878969 -19.180957 0 184400 -19.180957 -19.180957 -0.0037887807 0.0072852537 -0.014212377 -0.0044392188 -19.180957 0 184500 -19.180957 -19.180957 0.0040954441 0.004885766 -0.0039060379 0.011306604 -19.180957 0 184600 -19.180957 -19.180957 -0.0002530056 -0.0013617468 -0.0013095871 0.0019123171 -19.180957 0 184700 -19.180957 -19.180957 -0.0023075682 -0.004267529 -0.00059245135 -0.0020627243 -19.180957 0 184800 -19.180957 -19.180957 0.00032358047 0.00036090109 0.00056729239 4.2547922e-05 -19.180957 0 184900 -19.180957 -19.180957 -6.5583888e-05 -1.442973e-05 -0.00012235062 -5.997131e-05 -19.180957 0 184980 -19.180957 -19.180957 -7.2473163e-05 3.4448807e-05 -4.7567359e-05 -0.00020430094 -19.180957 0 Loop time of 6.56118 on 1 procs for 1042 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1803871124 -19.1809567845 -19.1809567845 Force two-norm initial, final = 0.136203 9.45001e-07 Force max component initial, final = 0.13382 8.61842e-07 Final line search alpha, max atom move = 1 8.61842e-07 Iterations, force evaluations = 1042 2081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3333 | 6.3333 | 6.3333 | 0.0 | 96.53 Neigh | 0.024971 | 0.024971 | 0.024971 | 0.0 | 0.38 Comm | 0.051426 | 0.051426 | 0.051426 | 0.0 | 0.78 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.02 Other | | 0.1501 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184980 -19.17492 -19.17492 7.7392524 -2.1317338 0.26532705 25.084164 -19.17492 0 185000 -19.175227 -19.175227 -1.6158986 -4.2089914 4.6048 -5.2435043 -19.175227 0 185100 -19.17528 -19.17528 0.29384784 0.14264116 0.10279896 0.63610338 -19.17528 0 185200 -19.175281 -19.175281 -0.0095713091 -0.0081047763 0.0062769822 -0.026886133 -19.175281 0 185300 -19.175281 -19.175281 -0.015827928 -0.012628552 -0.013274341 -0.021580891 -19.175281 0 185400 -19.175281 -19.175281 -0.0015130408 0.00064340688 -0.003863501 -0.0013190282 -19.175281 0 185500 -19.175281 -19.175281 -0.00067759691 -0.00030974757 0.00028316177 -0.0020062049 -19.175281 0 185600 -19.175281 -19.175281 3.6717523e-06 -0.00037636088 7.8678035e-05 0.0003086981 -19.175281 0 185686 -19.175281 -19.175281 -1.9636372e-06 2.3918065e-05 -2.9658173e-05 -1.5080317e-07 -19.175281 0 Loop time of 4.38887 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1749204086 -19.1752810625 -19.1752810625 Force two-norm initial, final = 0.107792 4.44309e-07 Force max component initial, final = 0.105855 1.2519e-07 Final line search alpha, max atom move = 0.5 6.2595e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2194 | 4.2194 | 4.2194 | 0.0 | 96.14 Neigh | 0.033672 | 0.033672 | 0.033672 | 0.0 | 0.77 Comm | 0.035562 | 0.035562 | 0.035562 | 0.0 | 0.81 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.02 Other | | 0.09935 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185686 -19.170862 -19.170862 5.6209798 -1.782171 0.19635986 18.448751 -19.170862 0 185700 -19.171021 -19.171021 0.6018958 0.5687981 0.34155672 0.89533259 -19.171021 0 185800 -19.171062 -19.171062 -0.35550549 -0.39470477 -0.55356983 -0.11824186 -19.171062 0 185900 -19.171062 -19.171062 0.0016487367 0.0034503172 0.0047697008 -0.0032738079 -19.171062 0 186000 -19.171062 -19.171062 0.0019185261 0.0031830484 0.0025708612 1.6686734e-06 -19.171062 0 186100 -19.171062 -19.171062 0.0012577854 0.00099388365 0.0018260678 0.00095340494 -19.171062 0 186200 -19.171062 -19.171062 -0.00017006533 0.00027794963 -0.00085409507 6.5949462e-05 -19.171062 0 186300 -19.171062 -19.171062 -5.0802266e-05 -1.2625134e-05 -7.8355036e-05 -6.1426628e-05 -19.171062 0 186339 -19.171062 -19.171062 1.9766094e-05 1.8211616e-05 -2.1545529e-05 6.2632196e-05 -19.171062 0 Loop time of 4.22537 on 1 procs for 653 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1708620013 -19.1710622741 -19.1710622741 Force two-norm initial, final = 0.0793859 3.04866e-07 Force max component initial, final = 0.0778764 2.64386e-07 Final line search alpha, max atom move = 1 2.64386e-07 Iterations, force evaluations = 653 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0817 | 4.0817 | 4.0817 | 0.0 | 96.60 Neigh | 0.013597 | 0.013597 | 0.013597 | 0.0 | 0.32 Comm | 0.032738 | 0.032738 | 0.032738 | 0.0 | 0.77 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.02 Other | | 0.09632 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186339 -19.168147 -19.168147 3.7208584 -1.2793128 0.062190131 12.379698 -19.168147 0 186400 -19.168235 -19.168235 -0.22607869 -0.52658192 -0.14183243 -0.0098217317 -19.168235 0 186500 -19.168236 -19.168236 -0.072626506 -0.1546983 0.059954227 -0.12313544 -19.168236 0 186600 -19.168236 -19.168236 -0.10224741 -0.074767261 -0.08948778 -0.14248719 -19.168236 0 186700 -19.168237 -19.168237 0.019614147 0.043376107 -0.013404542 0.028870877 -19.168237 0 186800 -19.168237 -19.168237 7.3363191e-06 -0.00067225538 0.00072458782 -3.0323482e-05 -19.168237 0 186900 -19.168237 -19.168237 8.3596278e-05 -4.8673281e-05 8.0537212e-05 0.0002189249 -19.168237 0 187000 -19.168237 -19.168237 5.8543348e-06 3.403524e-05 -1.5498148e-05 -9.740882e-07 -19.168237 0 187045 -19.168237 -19.168237 -9.537056e-09 -5.7133157e-09 -1.0540709e-08 -1.2357143e-08 -19.168237 0 Loop time of 4.33378 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1681467106 -19.1682373893 -19.1682373893 Force two-norm initial, final = 0.0532961 2.49027e-09 Force max component initial, final = 0.0522688 6.19112e-10 Final line search alpha, max atom move = 0.5 3.09556e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1785 | 4.1785 | 4.1785 | 0.0 | 96.42 Neigh | 0.019233 | 0.019233 | 0.019233 | 0.0 | 0.44 Comm | 0.035012 | 0.035012 | 0.035012 | 0.0 | 0.81 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.02 Other | | 0.1001 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187045 -19.166739 -19.166739 1.9794797 -0.41493678 0.023525583 6.3298504 -19.166739 0 187100 -19.166763 -19.166763 0.055840492 0.093279389 -0.063456605 0.13769869 -19.166763 0 187200 -19.166763 -19.166763 -0.016689452 -0.090033763 0.049694913 -0.0097295072 -19.166763 0 187300 -19.166763 -19.166763 0.0089098386 -0.0081763896 0.010828686 0.024077219 -19.166763 0 187400 -19.166763 -19.166763 0.0041628843 0.0068208247 -0.0092666087 0.014934437 -19.166763 0 187500 -19.166763 -19.166763 0.00043017696 0.0011012378 -0.0014028075 0.0015921005 -19.166763 0 187600 -19.166763 -19.166763 0.00057803441 0.0010786975 -0.0031521466 0.0038075523 -19.166763 0 187700 -19.166763 -19.166763 -0.0011589271 -0.0035139136 -0.0016928177 0.00172995 -19.166763 0 187751 -19.166763 -19.166763 8.8541197e-08 -6.1501293e-06 7.7614949e-06 -1.3457421e-06 -19.166763 0 Loop time of 4.44699 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1667388608 -19.1667634881 -19.1667634881 Force two-norm initial, final = 0.0271788 8.25586e-07 Force max component initial, final = 0.0267294 2.24356e-07 Final line search alpha, max atom move = 0.5 1.12178e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2988 | 4.2988 | 4.2988 | 0.0 | 96.67 Neigh | 0.0094285 | 0.0094285 | 0.0094285 | 0.0 | 0.21 Comm | 0.035018 | 0.035018 | 0.035018 | 0.0 | 0.79 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.02 Other | | 0.1028 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187751 -19.166626 -19.166626 0.33811071 0.19698008 -0.019607271 0.83695933 -19.166626 0 187800 -19.166626 -19.166626 -0.021071844 -0.0017137342 -0.016803577 -0.04469822 -19.166626 0 187900 -19.166626 -19.166626 -0.00028920099 -0.00034048217 0.00034430916 -0.00087142995 -19.166626 0 188000 -19.166626 -19.166626 -4.10249e-06 -1.5758263e-05 2.1506416e-05 -1.8055622e-05 -19.166626 0 188100 -19.166626 -19.166626 -1.5196168e-06 -2.3992136e-06 -9.9275849e-07 -1.1668782e-06 -19.166626 0 188116 -19.166626 -19.166626 -3.4844718e-07 -2.0998776e-07 -1.1630636e-07 -7.1904742e-07 -19.166626 0 Loop time of 2.32645 on 1 procs for 365 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1666259866 -19.1666263005 -19.1666263005 Force two-norm initial, final = 0.003662 8.52481e-09 Force max component initial, final = 0.00353456 3.03661e-09 Final line search alpha, max atom move = 0.5 1.51831e-09 Iterations, force evaluations = 365 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2544 | 2.2544 | 2.2544 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01796 | 0.01796 | 0.01796 | 0.0 | 0.77 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.00 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.02 Other | | 0.05357 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188116 -19.167799 -19.167799 -1.5489938 0.39736627 -0.015442294 -5.0289054 -19.167799 0 188200 -19.167815 -19.167815 0.006090772 0.007528241 0.0018561415 0.0088879335 -19.167815 0 188300 -19.167815 -19.167815 0.002102946 0.004944378 0.0039425438 -0.0025780839 -19.167815 0 188400 -19.167815 -19.167815 0.0024148166 0.0033362706 0.003944562 -3.6382883e-05 -19.167815 0 188498 -19.167815 -19.167815 2.2776216e-05 1.1714279e-05 2.4352938e-05 3.226143e-05 -19.167815 0 Loop time of 2.42408 on 1 procs for 382 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1677993371 -19.1678150239 -19.1678150239 Force two-norm initial, final = 0.0216028 2.44545e-07 Force max component initial, final = 0.0212378 1.36244e-07 Final line search alpha, max atom move = 0.5 6.81222e-08 Iterations, force evaluations = 382 763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3385 | 2.3385 | 2.3385 | 0.0 | 96.47 Neigh | 0.0096169 | 0.0096169 | 0.0096169 | 0.0 | 0.40 Comm | 0.019351 | 0.019351 | 0.019351 | 0.0 | 0.80 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.02 Other | | 0.05609 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188498 -19.170269 -19.170269 -3.2530407 0.92381753 -0.13708779 -10.545852 -19.170269 0 188500 -19.170273 -19.170273 -0.90423918 -1.0945555 -1.1377865 -0.48037559 -19.170273 0 188600 -19.170339 -19.170339 -0.034371273 -0.074295711 -0.016014824 -0.012803283 -19.170339 0 188700 -19.17034 -19.17034 -0.0084047021 -0.044461727 0.010000843 0.0092467786 -19.17034 0 188800 -19.17034 -19.17034 -0.021739657 -0.017476118 -0.011226816 -0.036516038 -19.17034 0 188900 -19.17034 -19.17034 0.0035513379 -0.018192746 -0.00014218364 0.028988944 -19.17034 0 189000 -19.17034 -19.17034 0.0013156908 0.0013637006 0.002266619 0.00031675266 -19.17034 0 189100 -19.17034 -19.17034 -0.00024505605 -0.00012446248 -7.7284559e-05 -0.00053342112 -19.17034 0 189200 -19.17034 -19.17034 1.1727826e-06 2.5205568e-06 9.3723544e-07 6.0555481e-08 -19.17034 0 189214 -19.17034 -19.17034 2.2987096e-09 -3.1241779e-08 -7.658408e-09 4.5796316e-08 -19.17034 0 Loop time of 4.41759 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1702694213 -19.1703398534 -19.1703398534 Force two-norm initial, final = 0.0453374 3.6889e-09 Force max component initial, final = 0.0445338 8.08718e-10 Final line search alpha, max atom move = 0.5 4.04359e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2738 | 4.2738 | 4.2738 | 0.0 | 96.74 Neigh | 0.0077929 | 0.0077929 | 0.0077929 | 0.0 | 0.18 Comm | 0.034222 | 0.034222 | 0.034222 | 0.0 | 0.77 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.02 Other | | 0.1008 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189214 -19.174074 -19.174074 -4.9805074 1.2317656 -0.19982811 -15.97346 -19.174074 0 189300 -19.174236 -19.174236 -0.20408195 -0.3567407 -0.051551681 -0.20395347 -19.174236 0 189400 -19.174238 -19.174238 0.028351009 -0.022648584 0.14126794 -0.033566331 -19.174238 0 189500 -19.174239 -19.174239 0.057094959 0.17547231 0.11688826 -0.1210757 -19.174239 0 189600 -19.174239 -19.174239 0.0011245153 -0.0045582144 -0.0031152345 0.011046995 -19.174239 0 189700 -19.174239 -19.174239 -0.00043203964 -0.00037307542 -0.00084909879 -7.3944694e-05 -19.174239 0 189711 -19.174239 -19.174239 5.0934997e-05 0.00016471242 7.2388732e-05 -8.4296156e-05 -19.174239 0 Loop time of 3.09473 on 1 procs for 497 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1740743505 -19.174239239 -19.174239239 Force two-norm initial, final = 0.0686109 1.18302e-06 Force max component initial, final = 0.0674449 6.95315e-07 Final line search alpha, max atom move = 0.5 3.47657e-07 Iterations, force evaluations = 497 993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9745 | 2.9745 | 2.9745 | 0.0 | 96.11 Neigh | 0.024075 | 0.024075 | 0.024075 | 0.0 | 0.78 Comm | 0.025255 | 0.025255 | 0.025255 | 0.0 | 0.82 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.02 Other | | 0.07025 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189711 -19.179283 -19.179283 -6.5267065 1.8035482 -0.23766323 -21.146004 -19.179283 0 189800 -19.179574 -19.179574 -0.59197345 -0.71293175 -0.49445853 -0.56853009 -19.179574 0 189900 -19.17958 -19.17958 0.16555309 0.44496689 -0.0093634592 0.061055834 -19.17958 0 190000 -19.17958 -19.17958 0.0089224494 0.016192012 -0.00034258478 0.010917921 -19.17958 0 190100 -19.179581 -19.179581 0.010395953 0.0029633954 0.015681766 0.012542696 -19.179581 0 190200 -19.179581 -19.179581 -0.0099788019 -0.0040243735 -0.019494411 -0.0064176209 -19.179581 0 190300 -19.179581 -19.179581 0.005614472 0.0011951353 0.017083366 -0.001435085 -19.179581 0 190400 -19.179581 -19.179581 -0.0015303283 0.0017356122 -0.011729505 0.0054029084 -19.179581 0 190500 -19.179581 -19.179581 -1.2423914e-05 -1.3389835e-05 0.0001255032 -0.0001493851 -19.179581 0 190600 -19.179581 -19.179581 1.0252744e-06 -1.2755662e-05 7.7339858e-06 8.0974994e-06 -19.179581 0 190700 -19.179581 -19.179581 8.6814686e-07 2.6432399e-06 1.4224938e-07 -1.8104868e-07 -19.179581 0 190800 -19.179581 -19.179581 1.2093102e-09 -4.7088216e-09 6.551135e-09 1.7856171e-09 -19.179581 0 190834 -19.179581 -19.179581 -4.3725687e-10 -5.8393536e-09 2.2337197e-09 2.2938633e-09 -19.179581 0 Loop time of 6.97464 on 1 procs for 1123 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1792826362 -19.1795805794 -19.1795805794 Force two-norm initial, final = 0.0908967 2.81994e-11 Force max component initial, final = 0.0892667 2.46432e-11 Final line search alpha, max atom move = 1 2.46432e-11 Iterations, force evaluations = 1123 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.716 | 6.716 | 6.716 | 0.0 | 96.29 Neigh | 0.042407 | 0.042407 | 0.042407 | 0.0 | 0.61 Comm | 0.056092 | 0.056092 | 0.056092 | 0.0 | 0.80 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.00 Modify | 0.0012078 | 0.0012078 | 0.0012078 | 0.0 | 0.02 Other | | 0.1587 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190834 -19.185955 -19.185955 -8.3727779 1.8039977 -0.34367564 -26.578656 -19.185955 0 190900 -19.186412 -19.186412 -0.10135393 -1.3330615 0.78495735 0.24404236 -19.186412 0 191000 -19.186427 -19.186427 0.10294335 -0.24805278 -0.17856549 0.73544832 -19.186427 0 191100 -19.186431 -19.186431 -0.062283031 -0.18283676 0.1171804 -0.12119273 -19.186431 0 191200 -19.186431 -19.186431 -0.004729689 0.0013565287 -0.022171861 0.0066262652 -19.186431 0 191300 -19.186431 -19.186431 -0.066466578 -0.072385528 -0.071497799 -0.055516406 -19.186431 0 191400 -19.186431 -19.186431 0.005669979 0.0054349306 0.0017984151 0.0097765913 -19.186431 0 191500 -19.186431 -19.186431 0.00037149553 0.00076375086 9.4128585e-05 0.00025660714 -19.186431 0 191600 -19.186431 -19.186431 5.8040481e-05 0.00012275466 0.00014947539 -9.8108612e-05 -19.186431 0 191700 -19.186431 -19.186431 1.6732893e-06 6.1361454e-06 2.0876299e-05 -2.1992576e-05 -19.186431 0 191800 -19.186431 -19.186431 1.067058e-06 7.1903353e-05 2.6897448e-05 -9.5599628e-05 -19.186431 0 191892 -19.186431 -19.186431 -7.2450275e-06 -7.1391432e-06 -7.1093883e-06 -7.486551e-06 -19.186431 0 Loop time of 6.50525 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1859549326 -19.1864310971 -19.1864310971 Force two-norm initial, final = 0.114072 5.32187e-08 Force max component initial, final = 0.11217 3.15953e-08 Final line search alpha, max atom move = 1 3.15953e-08 Iterations, force evaluations = 1058 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2625 | 6.2625 | 6.2625 | 0.0 | 96.27 Neigh | 0.041368 | 0.041368 | 0.041368 | 0.0 | 0.64 Comm | 0.052432 | 0.052432 | 0.052432 | 0.0 | 0.81 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.001143 | 0.001143 | 0.001143 | 0.0 | 0.02 Other | | 0.1475 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191892 -19.194172 -19.194172 -10.038139 1.9021991 -0.29973626 -31.71688 -19.194172 0 191900 -19.194629 -19.194629 2.1824473 -1.2084322 0.98193159 6.7738426 -19.194629 0 192000 -19.194845 -19.194845 0.15623494 0.31939217 -0.60003562 0.74934827 -19.194845 0 192100 -19.194859 -19.194859 0.24289323 0.17475566 0.32127266 0.23265138 -19.194859 0 192200 -19.194863 -19.194863 0.1072147 0.19493911 0.22868235 -0.10197734 -19.194863 0 192300 -19.194865 -19.194865 -0.057558438 -0.084933047 -0.18935792 0.10161566 -19.194865 0 192400 -19.194865 -19.194865 -0.0469974 -0.0168654 -0.11640918 -0.0077176193 -19.194865 0 192500 -19.194865 -19.194865 -0.01607071 -0.016639861 -0.013520042 -0.018052226 -19.194865 0 192600 -19.194865 -19.194865 0.00086741155 0.000357155 0.0063243597 -0.00407928 -19.194865 0 192700 -19.194865 -19.194865 -0.003382419 0.0044763374 -0.010536395 -0.0040871996 -19.194865 0 192800 -19.194865 -19.194865 0.0076885071 0.0094534289 0.010990567 0.0026215259 -19.194865 0 192900 -19.194865 -19.194865 0.00040564185 0.0031396972 -0.0023995114 0.00047673974 -19.194865 0 193000 -19.194865 -19.194865 0.0018659013 0.0024069171 0.0017869091 0.0014038778 -19.194865 0 193100 -19.194865 -19.194865 1.1330143e-05 -0.00055875338 -4.7815898e-06 0.0005975254 -19.194865 0 193200 -19.194865 -19.194865 -8.7153054e-05 -6.7679242e-05 -0.00016435542 -2.94245e-05 -19.194865 0 193300 -19.194865 -19.194865 6.2683891e-10 -1.1344086e-07 -4.0832606e-07 5.2364744e-07 -19.194865 0 Loop time of 8.79412 on 1 procs for 1408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1941716294 -19.1948650621 -19.1948650621 Force two-norm initial, final = 0.136039 2.43045e-08 Force max component initial, final = 0.133809 4.72953e-09 Final line search alpha, max atom move = 0.5 2.36476e-09 Iterations, force evaluations = 1408 2814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4539 | 8.4539 | 8.4539 | 0.0 | 96.13 Neigh | 0.064161 | 0.064161 | 0.064161 | 0.0 | 0.73 Comm | 0.072143 | 0.072143 | 0.072143 | 0.0 | 0.82 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.0015149 | 0.0015149 | 0.0015149 | 0.0 | 0.02 Other | | 0.2021 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193300 -19.204 -19.204 -11.801046 1.7342348 -0.42487302 -36.7125 -19.204 0 193400 -19.204925 -19.204925 0.38044673 1.1927596 0.11309995 -0.16451938 -19.204925 0 193500 -19.204949 -19.204949 0.036931274 0.059633726 0.035445299 0.015714798 -19.204949 0 193600 -19.204949 -19.204949 -0.013164224 -0.013558406 -0.033597452 0.0076631871 -19.204949 0 193700 -19.204949 -19.204949 0.00053801744 0.0081097232 -0.0088507933 0.0023551224 -19.204949 0 193800 -19.204949 -19.204949 0.0063506143 -0.00013151354 -0.0011692095 0.020352566 -19.204949 0 193900 -19.204949 -19.204949 -0.0027254233 -0.0056726661 0.0009515682 -0.003455172 -19.204949 0 194000 -19.204949 -19.204949 0.0014423986 0.0033751174 0.001737964 -0.0007858857 -19.204949 0 194100 -19.204949 -19.204949 -8.7412663e-06 -0.0014760675 0.0021337745 -0.00068393071 -19.204949 0 194200 -19.204949 -19.204949 0.00040316095 -0.00060514779 0.0025015561 -0.00068692546 -19.204949 0 194300 -19.204949 -19.204949 -0.00022059098 0.00078771613 -0.0011107943 -0.00033869478 -19.204949 0 194357 -19.204949 -19.204949 1.8358986e-07 -4.2191374e-07 7.3025372e-07 2.4242959e-07 -19.204949 0 Loop time of 6.69796 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2039997023 -19.2049494 -19.2049494 Force two-norm initial, final = 0.157343 5.49118e-07 Force max component initial, final = 0.154821 1.05342e-07 Final line search alpha, max atom move = 0.5 5.26711e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4325 | 6.4325 | 6.4325 | 0.0 | 96.04 Neigh | 0.055368 | 0.055368 | 0.055368 | 0.0 | 0.83 Comm | 0.055148 | 0.055148 | 0.055148 | 0.0 | 0.82 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.00 Modify | 0.001143 | 0.001143 | 0.001143 | 0.0 | 0.02 Other | | 0.1535 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194357 -19.215478 -19.215478 -13.244105 1.4738611 -0.026288839 -41.179886 -19.215478 0 194400 -19.216606 -19.216606 -7.4612344 -8.9142465 -4.1817958 -9.2876609 -19.216606 0 194500 -19.216704 -19.216704 0.40502678 -0.36209482 1.1783679 0.39880727 -19.216704 0 194600 -19.216707 -19.216707 -0.081719611 -0.23695542 0.23442088 -0.2426243 -19.216707 0 194700 -19.216708 -19.216708 -0.063837796 0.039601024 -0.001129418 -0.22998499 -19.216708 0 194800 -19.216708 -19.216708 -0.048779118 -0.025412325 -0.08394366 -0.036981369 -19.216708 0 194900 -19.216708 -19.216708 -0.0043490103 -0.0020392816 -0.0056285911 -0.0053791584 -19.216708 0 195000 -19.216708 -19.216708 -0.0053042943 0.0029749685 -0.012363509 -0.0065243421 -19.216708 0 195100 -19.216708 -19.216708 -0.00094867895 0.017193336 -0.0012736834 -0.018765689 -19.216708 0 195200 -19.216708 -19.216708 -0.0072300924 -0.0024793186 -0.010255247 -0.0089557121 -19.216708 0 195300 -19.216708 -19.216708 -0.001246928 -0.00068887453 -0.0052602074 0.002208298 -19.216708 0 195400 -19.216708 -19.216708 0.0027545094 0.00087241728 0.0037639743 0.0036271366 -19.216708 0 195500 -19.216708 -19.216708 -0.00070801719 -0.00043922486 -0.00066230357 -0.0010225232 -19.216708 0 195600 -19.216708 -19.216708 -0.0010757917 -0.0016031458 -0.001121655 -0.00050257428 -19.216708 0 195700 -19.216708 -19.216708 5.7900376e-06 -2.1504873e-05 -2.6506894e-06 4.1525676e-05 -19.216708 0 195765 -19.216708 -19.216708 -4.1180119e-09 -1.6722488e-06 1.6503546e-06 9.5402e-09 -19.216708 0 Loop time of 8.83052 on 1 procs for 1408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2154782592 -19.2167082664 -19.2167082664 Force two-norm initial, final = 0.176387 3.66425e-08 Force max component initial, final = 0.173577 7.04436e-09 Final line search alpha, max atom move = 0.5 3.52218e-09 Iterations, force evaluations = 1408 2814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4983 | 8.4983 | 8.4983 | 0.0 | 96.24 Neigh | 0.055432 | 0.055432 | 0.055432 | 0.0 | 0.63 Comm | 0.071625 | 0.071625 | 0.071625 | 0.0 | 0.81 Output | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.00 Modify | 0.0015366 | 0.0015366 | 0.0015366 | 0.0 | 0.02 Other | | 0.2033 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195765 -19.228566 -19.228566 -14.837309 0.57056577 0.072445256 -45.154938 -19.228566 0 195800 -19.229965 -19.229965 -3.5115807 -3.2763074 -3.8593422 -3.3990924 -19.229965 0 195900 -19.230071 -19.230071 -0.40998267 -0.77062951 -0.10903816 -0.35028034 -19.230071 0 196000 -19.230073 -19.230073 -0.008561313 -0.020767644 0.055327147 -0.060243441 -19.230073 0 196100 -19.230074 -19.230074 -0.092888128 0.09969542 -0.18727583 -0.19108397 -19.230074 0 196200 -19.230074 -19.230074 -0.003963736 -0.0041276179 -0.00081239766 -0.0069511925 -19.230074 0 196300 -19.230074 -19.230074 0.0037723136 0.0059931995 -0.00043811163 0.0057618529 -19.230074 0 196400 -19.230074 -19.230074 -0.0041421515 -0.0027969994 -0.0043539722 -0.0052754829 -19.230074 0 196500 -19.230074 -19.230074 -0.00096362756 -0.0017892184 -0.0011301743 2.8510043e-05 -19.230074 0 196565 -19.230074 -19.230074 0.00030883751 0.00023513831 0.00067240202 1.8972194e-05 -19.230074 0 Loop time of 5.10758 on 1 procs for 800 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2285655454 -19.2300739394 -19.2300739394 Force two-norm initial, final = 0.19328 3.02865e-06 Force max component initial, final = 0.19023 2.83126e-06 Final line search alpha, max atom move = 1 2.83126e-06 Iterations, force evaluations = 800 1599 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8882 | 4.8882 | 4.8882 | 0.0 | 95.70 Neigh | 0.058254 | 0.058254 | 0.058254 | 0.0 | 1.14 Comm | 0.043263 | 0.043263 | 0.043263 | 0.0 | 0.85 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.02 Other | | 0.1168 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 67 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196565 -19.243005 -19.243005 -15.969089 -0.59464779 0.51364702 -47.826266 -19.243005 0 196600 -19.24462 -19.24462 -2.5030263 3.0278508 -5.7311004 -4.8058293 -19.24462 0 196700 -19.244742 -19.244742 -0.42090556 -0.36664612 -0.38649968 -0.5095709 -19.244742 0 196800 -19.244745 -19.244745 0.10900019 0.2028041 0.085525033 0.038671443 -19.244745 0 196900 -19.244745 -19.244745 -0.019715702 -0.031971297 0.018231297 -0.045407105 -19.244745 0 197000 -19.244745 -19.244745 0.0039053558 -0.0053961305 0.010200629 0.006911569 -19.244745 0 197100 -19.244745 -19.244745 -0.0069034776 -0.0080018405 -0.0039244676 -0.0087841245 -19.244745 0 197200 -19.244745 -19.244745 0.0015752939 0.0046883959 0.0019389387 -0.001901453 -19.244745 0 197252 -19.244745 -19.244745 0.001068252 0.0022904173 -0.00029168909 0.001206028 -19.244745 0 Loop time of 4.32832 on 1 procs for 687 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2430053036 -19.2447448119 -19.2447448119 Force two-norm initial, final = 0.204706 1.12213e-05 Force max component initial, final = 0.201368 9.63658e-06 Final line search alpha, max atom move = 1 9.63658e-06 Iterations, force evaluations = 687 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1216 | 4.1216 | 4.1216 | 0.0 | 95.22 Neigh | 0.071258 | 0.071258 | 0.071258 | 0.0 | 1.65 Comm | 0.037537 | 0.037537 | 0.037537 | 0.0 | 0.87 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.00 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.02 Other | | 0.097 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 78 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197252 -19.258278 -19.258278 -16.563435 -2.3255169 1.1909312 -48.555718 -19.258278 0 197300 -19.259996 -19.259996 1.3377419 -0.16582001 1.9804078 2.1986379 -19.259996 0 197400 -19.260093 -19.260093 0.29214672 1.4159036 0.48632703 -1.0257904 -19.260093 0 197500 -19.260097 -19.260097 -0.14298529 0.035704791 -0.30180766 -0.16285302 -19.260097 0 197600 -19.260099 -19.260099 0.11403363 0.24388058 0.032321529 0.065898783 -19.260099 0 197700 -19.260101 -19.260101 0.018715727 0.033250644 0.0004938877 0.02240265 -19.260101 0 197800 -19.260101 -19.260101 0.0070243721 0.01244974 -0.0028204544 0.011443831 -19.260101 0 197900 -19.260101 -19.260101 -0.0015493948 0.0019558308 -0.01834034 0.011736324 -19.260101 0 198000 -19.260101 -19.260101 -0.00029364287 -6.1893855e-05 -0.0017919962 0.00097296148 -19.260101 0 198100 -19.260101 -19.260101 1.7649868e-05 0.00016027106 4.3450152e-05 -0.0001507716 -19.260101 0 198123 -19.260101 -19.260101 -0.00058172605 -0.00080672451 -0.00047458122 -0.00046387243 -19.260101 0 Loop time of 5.46161 on 1 procs for 871 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2582784966 -19.2601008574 -19.2601008574 Force two-norm initial, final = 0.208074 4.39724e-06 Force max component initial, final = 0.204314 3.39211e-06 Final line search alpha, max atom move = 1 3.39211e-06 Iterations, force evaluations = 871 1741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2236 | 5.2236 | 5.2236 | 0.0 | 95.64 Neigh | 0.067468 | 0.067468 | 0.067468 | 0.0 | 1.24 Comm | 0.045742 | 0.045742 | 0.045742 | 0.0 | 0.84 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.02 Other | | 0.1237 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 74 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198123 -19.273353 -19.273353 -15.838252 -4.2920381 2.6330252 -45.855743 -19.273353 0 198200 -19.274959 -19.274959 -0.30073809 -0.46094828 -0.21324315 -0.22802285 -19.274959 0 198300 -19.275014 -19.275014 -0.38240637 -0.037388012 -0.52985363 -0.57997746 -19.275014 0 198400 -19.275015 -19.275015 -0.0032725862 -0.0075289665 -0.0025113804 0.00022258851 -19.275015 0 198483 -19.275015 -19.275015 -1.0014161e-06 0.00027210781 -0.0002227341 -5.237796e-05 -19.275015 0 Loop time of 2.32728 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2733529333 -19.2750146748 -19.2750146748 Force two-norm initial, final = 0.19739 1.79518e-06 Force max component initial, final = 0.192837 1.14355e-06 Final line search alpha, max atom move = 0.5 5.71776e-07 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1858 | 2.1858 | 2.1858 | 0.0 | 93.92 Neigh | 0.066719 | 0.066719 | 0.066719 | 0.0 | 2.87 Comm | 0.022037 | 0.022037 | 0.022037 | 0.0 | 0.95 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.02 Other | | 0.05221 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198483 -19.286645 -19.286645 -13.932438 -6.7621034 4.3343239 -39.369536 -19.286645 0 198500 -19.287657 -19.287657 -13.072956 -5.4789856 -25.859151 -7.8807309 -19.287657 0 198600 -19.287852 -19.287852 0.35140828 0.32537373 0.40101507 0.32783603 -19.287852 0 198700 -19.287857 -19.287857 0.047394599 -0.03744929 0.032657141 0.14697594 -19.287857 0 198800 -19.287857 -19.287857 0.015120736 -0.018232954 0.059730023 0.0038651399 -19.287857 0 198900 -19.287857 -19.287857 0.003192529 -0.022338986 -0.0073213751 0.039237948 -19.287857 0 199000 -19.287857 -19.287857 -0.021855422 -0.024056664 -0.02383156 -0.017678042 -19.287857 0 199100 -19.287857 -19.287857 -0.0024943423 -0.0099955926 0.006717771 -0.0042052052 -19.287857 0 199200 -19.287857 -19.287857 -0.0090705452 0.020142585 -0.033293708 -0.014060512 -19.287857 0 199300 -19.287857 -19.287857 -3.9479557e-06 -5.7183619e-05 -6.4513454e-05 0.00010985321 -19.287857 0 199400 -19.287857 -19.287857 1.0742512e-05 2.2448905e-05 2.7393387e-05 -1.7614756e-05 -19.287857 0 199474 -19.287857 -19.287857 1.7685487e-06 2.5684614e-05 7.7247202e-06 -2.8103688e-05 -19.287857 0 Loop time of 6.27245 on 1 procs for 991 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2866451178 -19.2878573703 -19.2878573703 Force two-norm initial, final = 0.171798 1.638e-07 Force max component initial, final = 0.165469 1.18132e-07 Final line search alpha, max atom move = 1 1.18132e-07 Iterations, force evaluations = 991 1979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0242 | 6.0242 | 6.0242 | 0.0 | 96.04 Neigh | 0.053913 | 0.053913 | 0.053913 | 0.0 | 0.86 Comm | 0.051013 | 0.051013 | 0.051013 | 0.0 | 0.81 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.00 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.02 Other | | 0.142 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199474 -19.296211 -19.296211 -9.7189022 -8.8165529 6.8213811 -27.161535 -19.296211 0 199500 -19.296706 -19.296706 0.19648332 0.0052381712 1.153859 -0.56964724 -19.296706 0 199600 -19.296793 -19.296793 -0.081724205 0.10213572 -0.034703759 -0.31260458 -19.296793 0 199700 -19.296797 -19.296797 0.016768918 -0.0096297193 -0.022429755 0.082366227 -19.296797 0 199800 -19.296797 -19.296797 0.059671062 0.05002815 0.05403906 0.074945977 -19.296797 0 199900 -19.296797 -19.296797 0.004075647 -0.00083933395 -1.2876652e-06 0.013067563 -19.296797 0 200000 -19.296797 -19.296797 0.0021871224 0.003201121 0.0034126188 -5.2372459e-05 -19.296797 0 200100 -19.296797 -19.296797 0.002330781 0.004658002 -0.0022221651 0.0045565061 -19.296797 0 200193 -19.296797 -19.296797 2.2045946e-06 -2.8216882e-07 4.950315e-06 1.9456377e-06 -19.296797 0 Loop time of 4.61773 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2962114025 -19.2967972654 -19.2967972654 Force two-norm initial, final = 0.125348 6.70908e-07 Force max component initial, final = 0.114107 1.35302e-07 Final line search alpha, max atom move = 0.5 6.76511e-08 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4056 | 4.4056 | 4.4056 | 0.0 | 95.41 Neigh | 0.066571 | 0.066571 | 0.066571 | 0.0 | 1.44 Comm | 0.039605 | 0.039605 | 0.039605 | 0.0 | 0.86 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.02 Other | | 0.105 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 74 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200193 -19.300542 -19.300542 -4.6912405 -10.928709 9.15832 -12.303332 -19.300542 0 200200 -19.300622 -19.300622 1.471274 -0.5333835 1.5320209 3.4151846 -19.300622 0 200300 -19.300654 -19.300654 -0.093927778 -0.36435695 -0.13347481 0.21604842 -19.300654 0 200400 -19.300658 -19.300658 -0.058198338 0.018510691 0.10894071 -0.30204642 -19.300658 0 200500 -19.300659 -19.300659 0.067903628 0.14728808 0.088449794 -0.032026988 -19.300659 0 200600 -19.300659 -19.300659 -0.051242901 -0.056417217 -0.043600116 -0.053711371 -19.300659 0 200700 -19.300659 -19.300659 0.021216758 -0.018505629 0.037121327 0.045034576 -19.300659 0 200800 -19.300659 -19.300659 0.00099128318 0.00061116967 0.015481398 -0.013118718 -19.300659 0 200900 -19.300659 -19.300659 0.0011723482 -0.02162908 0.022266467 0.0028796582 -19.300659 0 201000 -19.300659 -19.300659 0.015030257 0.0064339276 0.015042818 0.023614026 -19.300659 0 201100 -19.300659 -19.300659 -0.0036860835 -0.0049771673 -0.0038729903 -0.0022080929 -19.300659 0 201200 -19.300659 -19.300659 -1.7756004e-05 -0.00012605669 0.00010183617 -2.9047497e-05 -19.300659 0 201250 -19.300659 -19.300659 2.7935174e-08 5.2493094e-12 3.8162252e-08 4.563802e-08 -19.300659 0 Loop time of 6.64151 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3005421654 -19.3006586602 -19.3006586602 Force two-norm initial, final = 0.0797045 3.76847e-08 Force max component initial, final = 0.0516713 6.50566e-09 Final line search alpha, max atom move = 0.5 3.25283e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4197 | 6.4197 | 6.4197 | 0.0 | 96.66 Neigh | 0.015992 | 0.015992 | 0.015992 | 0.0 | 0.24 Comm | 0.052102 | 0.052102 | 0.052102 | 0.0 | 0.78 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.00 Modify | 0.0011966 | 0.0011966 | 0.0011966 | 0.0 | 0.02 Other | | 0.1522 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201250 -19.299513 -19.299513 1.1813495 -10.954194 10.708971 3.7892714 -19.299513 0 201300 -19.299534 -19.299534 0.088849076 -0.17334492 0.28418806 0.15570409 -19.299534 0 201400 -19.299534 -19.299534 0.028284714 0.089805319 0.017119661 -0.022070837 -19.299534 0 201500 -19.299534 -19.299534 0.012430458 0.012965515 0.0078884134 0.016437446 -19.299534 0 201600 -19.299534 -19.299534 -0.0055046204 -0.0092094246 -0.0063421234 -0.00096231312 -19.299534 0 201688 -19.299534 -19.299534 9.1231789e-08 -5.0923157e-06 3.4614814e-06 1.9045296e-06 -19.299534 0 Loop time of 2.7156 on 1 procs for 438 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2995129595 -19.2995340948 -19.2995340948 Force two-norm initial, final = 0.0663451 8.5135e-07 Force max component initial, final = 0.045999 2.07815e-07 Final line search alpha, max atom move = 0.5 1.03908e-07 Iterations, force evaluations = 438 875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6271 | 2.6271 | 2.6271 | 0.0 | 96.74 Neigh | 0.0049739 | 0.0049739 | 0.0049739 | 0.0 | 0.18 Comm | 0.021135 | 0.021135 | 0.021135 | 0.0 | 0.78 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.00 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.02 Other | | 0.06178 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201688 -19.293511 -19.293511 7.3436447 1.6114957 0.81920186 19.600236 -19.293511 0 201700 -19.293718 -19.293718 -1.1870582 -1.0988394 -1.1351041 -1.327231 -19.293718 0 201800 -19.293768 -19.293768 -0.23254816 0.18192907 -0.19296825 -0.68660531 -19.293768 0 201900 -19.293771 -19.293771 -0.12723805 -0.023404236 0.087123766 -0.44543369 -19.293771 0 202000 -19.293772 -19.293772 -0.16265298 -0.14507776 -0.18211396 -0.16076722 -19.293772 0 202100 -19.293772 -19.293772 -0.021312135 -0.017795431 -0.03178976 -0.014351213 -19.293772 0 202200 -19.293772 -19.293772 -0.0018450341 0.0029405552 0.00054570487 -0.0090213623 -19.293772 0 202300 -19.293772 -19.293772 0.0056065006 0.0091132909 0.0048262345 0.0028799763 -19.293772 0 202400 -19.293772 -19.293772 0.0003407409 0.00073481112 -0.0073691434 0.007656555 -19.293772 0 202500 -19.293772 -19.293772 -4.160456e-05 0.0011415201 -0.00080219097 -0.00046414283 -19.293772 0 202600 -19.293772 -19.293772 -0.00010194385 -0.00040810303 -0.00034578314 0.00044805463 -19.293772 0 202655 -19.293772 -19.293772 -7.7168781e-06 9.3352511e-05 -0.00020139522 8.4892073e-05 -19.293772 0 Loop time of 6.1355 on 1 procs for 967 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2935112114 -19.2937722144 -19.2937722144 Force two-norm initial, final = 0.0841886 1.0199e-06 Force max component initial, final = 0.0823083 8.45929e-07 Final line search alpha, max atom move = 1 8.45929e-07 Iterations, force evaluations = 967 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9156 | 5.9156 | 5.9156 | 0.0 | 96.42 Neigh | 0.028751 | 0.028751 | 0.028751 | 0.0 | 0.47 Comm | 0.04885 | 0.04885 | 0.04885 | 0.0 | 0.80 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.00 Modify | 0.0011225 | 0.0011225 | 0.0011225 | 0.0 | 0.02 Other | | 0.1409 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202655 -19.287644 -19.287644 6.990158 -9.420748 10.395282 19.99594 -19.287644 0 202700 -19.287905 -19.287905 -0.10137583 0.35853355 -0.5092691 -0.15339194 -19.287905 0 202800 -19.28792 -19.28792 -0.003305489 -0.31513745 0.23452169 0.070699295 -19.28792 0 202900 -19.287922 -19.287922 0.022750953 -0.1620948 0.23385942 -0.0035117623 -19.287922 0 203000 -19.287923 -19.287923 0.022314215 -0.096342919 0.20118678 -0.037901215 -19.287923 0 203100 -19.287925 -19.287925 -0.0029294838 -0.0065315445 -0.0033587494 0.0011018425 -19.287925 0 203200 -19.287925 -19.287925 -0.0074132704 -0.0070949062 -0.0033433294 -0.011801576 -19.287925 0 203300 -19.287925 -19.287925 -0.00060820009 -0.00085504979 -0.00066944405 -0.00030010644 -19.287925 0 203400 -19.287925 -19.287925 -0.00028963222 0.00090165657 0.00082633713 -0.0025968904 -19.287925 0 203500 -19.287925 -19.287925 7.2288029e-05 -5.1290337e-05 0.00088080202 -0.0006126476 -19.287925 0 203600 -19.287925 -19.287925 0.00013418866 0.00037748774 0.00024497409 -0.00021989585 -19.287925 0 203700 -19.287925 -19.287925 6.372204e-05 0.00016198461 4.6174955e-05 -1.6993446e-05 -19.287925 0 203722 -19.287925 -19.287925 7.0791921e-07 1.1102073e-06 6.7213039e-07 3.4141992e-07 -19.287925 0 Loop time of 6.64751 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2876439505 -19.2879254749 -19.2879254749 Force two-norm initial, final = 0.103919 2.75113e-08 Force max component initial, final = 0.083987 5.32261e-09 Final line search alpha, max atom move = 0.5 2.66131e-09 Iterations, force evaluations = 1067 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4139 | 6.4139 | 6.4139 | 0.0 | 96.49 Neigh | 0.026807 | 0.026807 | 0.026807 | 0.0 | 0.40 Comm | 0.053286 | 0.053286 | 0.053286 | 0.0 | 0.80 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.00 Modify | 0.0012026 | 0.0012026 | 0.0012026 | 0.0 | 0.02 Other | | 0.1521 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203722 -19.280085 -19.280085 9.3568057 -8.1472473 9.9545512 26.263113 -19.280085 0 203800 -19.280528 -19.280528 0.028871565 -0.64591359 0.17288925 0.55963903 -19.280528 0 203900 -19.280533 -19.280533 -0.0075969868 -0.033474955 0.063948888 -0.053264894 -19.280533 0 204000 -19.280533 -19.280533 -0.0062099446 -0.00044918477 0.00030470208 -0.018485351 -19.280533 0 204100 -19.280533 -19.280533 0.00022839345 0.0026290058 0.00031227676 -0.0022561022 -19.280533 0 204200 -19.280533 -19.280533 5.4776126e-05 0.00036974769 0.00026535017 -0.00047076948 -19.280533 0 204300 -19.280533 -19.280533 7.264967e-06 2.2166055e-05 7.4513017e-05 -7.4884171e-05 -19.280533 0 204400 -19.280533 -19.280533 8.5429602e-07 -2.9037495e-06 3.2278226e-06 2.238815e-06 -19.280533 0 204410 -19.280533 -19.280533 4.3753447e-08 5.1232377e-07 -4.6034177e-07 7.9278341e-08 -19.280533 0 Loop time of 4.3423 on 1 procs for 688 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2800848165 -19.2805334535 -19.2805334535 Force two-norm initial, final = 0.124665 4.45031e-09 Force max component initial, final = 0.110332 2.15324e-09 Final line search alpha, max atom move = 1 2.15324e-09 Iterations, force evaluations = 688 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1811 | 4.1811 | 4.1811 | 0.0 | 96.29 Neigh | 0.026953 | 0.026953 | 0.026953 | 0.0 | 0.62 Comm | 0.034835 | 0.034835 | 0.034835 | 0.0 | 0.80 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.02 Other | | 0.09847 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204410 -19.272462 -19.272462 9.774118 -6.8843129 8.9093641 27.297303 -19.272462 0 204500 -19.27293 -19.27293 -0.050811881 -0.11842367 -0.078404326 0.044392353 -19.27293 0 204600 -19.272936 -19.272936 0.038202888 -0.04322746 0.10882589 0.049010236 -19.272936 0 204700 -19.272937 -19.272937 -0.03444577 0.1145688 -0.042177485 -0.17572862 -19.272937 0 204800 -19.272937 -19.272937 -0.021896847 -0.0024218692 -0.044524548 -0.018744126 -19.272937 0 204900 -19.272937 -19.272937 7.7093751e-05 -0.037487565 0.037903379 -0.00018453244 -19.272937 0 205000 -19.272937 -19.272937 0.00022153424 0.0041497112 -0.00041572658 -0.0030693819 -19.272937 0 205100 -19.272937 -19.272937 -0.00064793306 -0.0019338368 -0.0026753471 0.0026653847 -19.272937 0 205130 -19.272937 -19.272937 -2.1712849e-07 -3.3281658e-07 4.2621931e-06 -4.580762e-06 -19.272937 0 Loop time of 4.52331 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2724623828 -19.2729371308 -19.2729371308 Force two-norm initial, final = 0.125988 8.14268e-07 Force max component initial, final = 0.114707 1.7096e-07 Final line search alpha, max atom move = 0.5 8.54798e-08 Iterations, force evaluations = 720 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3576 | 4.3576 | 4.3576 | 0.0 | 96.34 Neigh | 0.025585 | 0.025585 | 0.025585 | 0.0 | 0.57 Comm | 0.035736 | 0.035736 | 0.035736 | 0.0 | 0.79 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.02 Other | | 0.1034 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205130 -19.265622 -19.265622 8.7817395 -5.7078478 7.3683821 24.684684 -19.265622 0 205200 -19.266007 -19.266007 -0.041946796 0.01582457 -0.13858148 -0.0030834725 -19.266007 0 205300 -19.266015 -19.266015 -0.10125418 -0.1918069 0.013838813 -0.12579444 -19.266015 0 205400 -19.266015 -19.266015 0.0088671278 -0.012738335 0.026069888 0.013269831 -19.266015 0 205500 -19.266015 -19.266015 -0.00067635 0.0045978216 -0.0028836913 -0.0037431804 -19.266015 0 205600 -19.266015 -19.266015 -0.0005362683 -0.00028051423 -0.00057522709 -0.00075306357 -19.266015 0 205624 -19.266015 -19.266015 -7.8202472e-05 0.0003015349 -0.00090893445 0.00037279213 -19.266015 0 Loop time of 3.14588 on 1 procs for 494 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2656219972 -19.2660146393 -19.2660146393 Force two-norm initial, final = 0.112668 4.3336e-06 Force max component initial, final = 0.103757 3.82128e-06 Final line search alpha, max atom move = 1 3.82128e-06 Iterations, force evaluations = 494 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0215 | 3.0215 | 3.0215 | 0.0 | 96.05 Neigh | 0.027143 | 0.027143 | 0.027143 | 0.0 | 0.86 Comm | 0.025502 | 0.025502 | 0.025502 | 0.0 | 0.81 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.00 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.02 Other | | 0.07103 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205624 -19.260009 -19.260009 7.5394975 -4.047108 5.9293592 20.736241 -19.260009 0 205700 -19.260278 -19.260278 -0.04252154 -0.028101759 -0.057425951 -0.042036909 -19.260278 0 205800 -19.260282 -19.260282 0.023671574 0.00024624621 0.0029298976 0.067838578 -19.260282 0 205900 -19.260282 -19.260282 0.00073003644 -0.0045850942 -0.0046881051 0.011463309 -19.260282 0 206000 -19.260282 -19.260282 -0.0031971708 -0.030766665 0.012378312 0.0087968407 -19.260282 0 206100 -19.260282 -19.260282 -0.00034001003 -0.0012009792 0.001324958 -0.0011440089 -19.260282 0 206200 -19.260282 -19.260282 -0.0027271264 -0.0018416722 -0.0022108909 -0.0041288161 -19.260282 0 206300 -19.260282 -19.260282 -5.8717848e-05 -7.850947e-05 0.00013643647 -0.00023408054 -19.260282 0 206400 -19.260282 -19.260282 -8.9203365e-07 -2.1625032e-05 -3.1485412e-05 5.0434344e-05 -19.260282 0 206408 -19.260282 -19.260282 -8.9490331e-07 -2.4799114e-07 -1.3753166e-06 -1.0614022e-06 -19.260282 0 Loop time of 4.8843 on 1 procs for 784 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2600088372 -19.2602819279 -19.2602819279 Force two-norm initial, final = 0.093703 3.5713e-08 Force max component initial, final = 0.0871827 6.29384e-09 Final line search alpha, max atom move = 1 6.29384e-09 Iterations, force evaluations = 784 1565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7054 | 4.7054 | 4.7054 | 0.0 | 96.34 Neigh | 0.028265 | 0.028265 | 0.028265 | 0.0 | 0.58 Comm | 0.039011 | 0.039011 | 0.039011 | 0.0 | 0.80 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.02 Other | | 0.1106 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43634 ave 43634 max 43634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43634 Ave neighs/atom = 376.155 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206408 -19.255873 -19.255873 5.393943 -3.0920982 4.0632131 15.210714 -19.255873 0 206500 -19.25602 -19.25602 0.55697818 0.36191688 0.5905421 0.71847556 -19.25602 0 206600 -19.256022 -19.256022 0.020928242 0.039256525 0.069780603 -0.046252402 -19.256022 0 206700 -19.256023 -19.256023 0.0058388278 0.0025585285 0.0075920813 0.0073658735 -19.256023 0 206800 -19.256023 -19.256023 0.029224231 0.027228328 0.033332749 0.027111616 -19.256023 0 206900 -19.256023 -19.256023 0.0021727828 0.0044077656 -0.0020496562 0.0041602391 -19.256023 0 207000 -19.256023 -19.256023 -0.0020509409 -0.00091454065 -0.0070397187 0.0018014366 -19.256023 0 207100 -19.256023 -19.256023 -0.0028745738 0.00029158754 -0.0050119872 -0.0039033219 -19.256023 0 207200 -19.256023 -19.256023 0.0017805118 -0.00054069236 0.0016186359 0.0042635918 -19.256023 0 207300 -19.256023 -19.256023 -0.0013798613 -0.0028804983 -0.0014671173 0.00020803164 -19.256023 0 207400 -19.256023 -19.256023 -0.00071382414 -0.00026380284 0.00013529459 -0.0020129642 -19.256023 0 207483 -19.256023 -19.256023 -8.2396254e-06 -1.7288075e-05 -1.4771015e-05 7.3402138e-06 -19.256023 0 Loop time of 6.64415 on 1 procs for 1075 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2558725775 -19.2560226754 -19.2560226754 Force two-norm initial, final = 0.0685452 1.5925e-07 Force max component initial, final = 0.0639657 7.27166e-08 Final line search alpha, max atom move = 0.5 3.63583e-08 Iterations, force evaluations = 1075 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4172 | 6.4172 | 6.4172 | 0.0 | 96.58 Neigh | 0.020059 | 0.020059 | 0.020059 | 0.0 | 0.30 Comm | 0.052748 | 0.052748 | 0.052748 | 0.0 | 0.79 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.00 Modify | 0.0011797 | 0.0011797 | 0.0011797 | 0.0 | 0.02 Other | | 0.1527 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43762 ave 43762 max 43762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43762 Ave neighs/atom = 377.259 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207483 -19.253307 -19.253307 3.2737785 -2.0538395 2.434757 9.4404178 -19.253307 0 207500 -19.253357 -19.253357 -0.20050707 -0.11340141 -0.20419596 -0.28392383 -19.253357 0 207600 -19.253365 -19.253365 -0.011154099 0.092214277 -0.02682313 -0.098853445 -19.253365 0 207700 -19.253365 -19.253365 -0.04814532 -0.049922346 -0.018311494 -0.07620212 -19.253365 0 207800 -19.253365 -19.253365 -0.0061378286 0.075696497 0.0077714201 -0.1018814 -19.253365 0 207900 -19.253365 -19.253365 -0.017839155 -0.0070511742 0.0026357289 -0.049102021 -19.253365 0 208000 -19.253365 -19.253365 -0.0015957356 -0.0010920265 -0.001516836 -0.0021783443 -19.253365 0 208100 -19.253365 -19.253365 -0.00081429073 -0.00089998344 -0.0010915818 -0.00045130698 -19.253365 0 208199 -19.253365 -19.253365 1.0089865e-05 1.6686275e-05 1.5303629e-05 -1.7203093e-06 -19.253365 0 Loop time of 4.5036 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2533069801 -19.2533654788 -19.2533654788 Force two-norm initial, final = 0.0425658 1.49178e-07 Force max component initial, final = 0.0397064 7.01914e-08 Final line search alpha, max atom move = 0.5 3.50957e-08 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.355 | 4.355 | 4.355 | 0.0 | 96.70 Neigh | 0.0093458 | 0.0093458 | 0.0093458 | 0.0 | 0.21 Comm | 0.035295 | 0.035295 | 0.035295 | 0.0 | 0.78 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.02 Other | | 0.103 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43754 ave 43754 max 43754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43754 Ave neighs/atom = 377.19 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208199 -19.252368 -19.252368 1.1749017 -0.69842677 0.79609677 3.4270349 -19.252368 0 208200 -19.252369 -19.252369 -0.72105593 -1.0734327 -0.64142223 -0.44831288 -19.252369 0 208300 -19.252376 -19.252376 -0.03601276 -0.046919058 -0.081679282 0.020560061 -19.252376 0 208400 -19.252377 -19.252377 -0.070866581 -0.11198266 -0.033705736 -0.066911351 -19.252377 0 208500 -19.252377 -19.252377 -0.00098832508 0.010375357 0.0091126389 -0.022452971 -19.252377 0 208600 -19.252377 -19.252377 2.4178089e-05 -0.014894151 0.0057117743 0.0092549106 -19.252377 0 208700 -19.252377 -19.252377 -0.001516983 -0.0029265757 -0.0011645895 -0.00045978381 -19.252377 0 208800 -19.252377 -19.252377 0.00011608116 -0.0002289124 0.00013020362 0.00044695228 -19.252377 0 208900 -19.252377 -19.252377 3.2151429e-05 2.6023144e-05 0.00022737936 -0.00015694822 -19.252377 0 208905 -19.252377 -19.252377 5.6231538e-07 -2.1169515e-06 2.1926171e-06 1.6112805e-06 -19.252377 0 Loop time of 4.38623 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2523683441 -19.252376527 -19.252376527 Force two-norm initial, final = 0.0153431 8.89687e-07 Force max component initial, final = 0.0144156 1.98294e-07 Final line search alpha, max atom move = 0.5 9.91471e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2443 | 4.2443 | 4.2443 | 0.0 | 96.76 Neigh | 0.0061679 | 0.0061679 | 0.0061679 | 0.0 | 0.14 Comm | 0.03474 | 0.03474 | 0.03474 | 0.0 | 0.79 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.00 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.02 Other | | 0.1001 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43690 ave 43690 max 43690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43690 Ave neighs/atom = 376.638 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208905 -19.253062 -19.253062 -0.75072999 0.51713651 -0.4762513 -2.2930752 -19.253062 0 209000 -19.253065 -19.253065 0.04517135 0.0014744538 0.13385152 0.00018807473 -19.253065 0 209100 -19.253065 -19.253065 0.0073661862 0.0027902472 0.00042288595 0.018885426 -19.253065 0 209200 -19.253065 -19.253065 -0.0084090884 -0.013916764 -0.0059049502 -0.0054055512 -19.253065 0 209300 -19.253065 -19.253065 -0.0003799066 -0.0016381223 0.00040449589 9.3906602e-05 -19.253065 0 209400 -19.253065 -19.253065 0.00040144707 0.00035541639 -8.0740531e-05 0.00092966535 -19.253065 0 209500 -19.253065 -19.253065 0.00023806827 -0.00021497294 0.00073843215 0.00019074561 -19.253065 0 209561 -19.253065 -19.253065 6.6070166e-05 -8.3470623e-05 0.00020539092 7.6290197e-05 -19.253065 0 Loop time of 4.07854 on 1 procs for 656 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2530615734 -19.2530651275 -19.2530651275 Force two-norm initial, final = 0.0102499 9.88184e-07 Force max component initial, final = 0.00964604 8.63977e-07 Final line search alpha, max atom move = 1 8.63977e-07 Iterations, force evaluations = 656 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9503 | 3.9503 | 3.9503 | 0.0 | 96.86 Neigh | 0.0016119 | 0.0016119 | 0.0016119 | 0.0 | 0.04 Comm | 0.031842 | 0.031842 | 0.031842 | 0.0 | 0.78 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.02 Other | | 0.09389 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43722 ave 43722 max 43722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43722 Ave neighs/atom = 376.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209561 -19.255386 -19.255386 -2.9847644 1.4071914 -2.1458463 -8.2156381 -19.255386 0 209600 -19.255427 -19.255427 -0.044493342 -0.12469378 0.095438719 -0.10422496 -19.255427 0 209700 -19.255429 -19.255429 0.018521713 0.0010583692 0.073058284 -0.018551516 -19.255429 0 209800 -19.25543 -19.25543 0.031161605 -0.19303606 0.13455335 0.15196753 -19.25543 0 209900 -19.25543 -19.25543 0.01749611 0.0060374848 0.020855451 0.025595393 -19.25543 0 210000 -19.255431 -19.255431 0.015508864 0.015955251 0.01340774 0.017163602 -19.255431 0 210100 -19.255431 -19.255431 -0.001952287 -0.0019757557 -0.0026671589 -0.0012139464 -19.255431 0 210200 -19.255431 -19.255431 3.0003446e-05 3.7292603e-05 6.4138108e-05 -1.1420372e-05 -19.255431 0 210300 -19.255431 -19.255431 -9.9332099e-06 -2.4019578e-06 -1.2757857e-05 -1.4639815e-05 -19.255431 0 210379 -19.255431 -19.255431 -7.7849618e-07 -8.5900562e-07 -1.0849906e-06 -3.9149231e-07 -19.255431 0 Loop time of 5.14414 on 1 procs for 818 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2553859805 -19.2554306041 -19.2554306041 Force two-norm initial, final = 0.0367491 6.24261e-09 Force max component initial, final = 0.034559 4.56361e-09 Final line search alpha, max atom move = 1 4.56361e-09 Iterations, force evaluations = 818 1633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9718 | 4.9718 | 4.9718 | 0.0 | 96.65 Neigh | 0.012261 | 0.012261 | 0.012261 | 0.0 | 0.24 Comm | 0.040406 | 0.040406 | 0.040406 | 0.0 | 0.79 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.02 Other | | 0.1186 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43722 ave 43722 max 43722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43722 Ave neighs/atom = 376.914 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210379 -19.259303 -19.259303 -4.6113639 2.9355345 -3.4942685 -13.275358 -19.259303 0 210400 -19.259409 -19.259409 -0.38570404 -0.84051729 0.4817655 -0.79836031 -19.259409 0 210500 -19.259425 -19.259425 -0.043454847 -0.056600301 0.098151501 -0.17191574 -19.259425 0 210600 -19.259426 -19.259426 -0.00071887161 0.008512265 -0.016172255 0.0055033752 -19.259426 0 210700 -19.259426 -19.259426 0.026461944 -0.025634747 0.034518178 0.0705024 -19.259426 0 210800 -19.259426 -19.259426 0.0012726394 0.0012301553 0.0010835996 0.0015041634 -19.259426 0 210870 -19.259426 -19.259426 -0.00027927781 -0.00024528974 -0.000341659 -0.0002508847 -19.259426 0 Loop time of 3.09805 on 1 procs for 491 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2593026839 -19.2594258624 -19.2594258624 Force two-norm initial, final = 0.0599652 2.32517e-06 Force max component initial, final = 0.0558374 1.43686e-06 Final line search alpha, max atom move = 1 1.43686e-06 Iterations, force evaluations = 491 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9822 | 2.9822 | 2.9822 | 0.0 | 96.26 Neigh | 0.019753 | 0.019753 | 0.019753 | 0.0 | 0.64 Comm | 0.024884 | 0.024884 | 0.024884 | 0.0 | 0.80 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.02 Other | | 0.07043 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43754 ave 43754 max 43754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43754 Ave neighs/atom = 377.19 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210870 -19.264687 -19.264687 -6.3994051 3.7548191 -4.912278 -18.040756 -19.264687 0 210900 -19.264898 -19.264898 -2.350483 0.12764332 -1.7935571 -5.3855351 -19.264898 0 211000 -19.264909 -19.264909 0.0081938808 -0.079662537 0.24503256 -0.14078839 -19.264909 0 211100 -19.264915 -19.264915 -0.060226119 0.053476621 -0.15301994 -0.081135043 -19.264915 0 211200 -19.264916 -19.264916 -0.09859162 -0.099181355 0.098240981 -0.29483449 -19.264916 0 211300 -19.264919 -19.264919 0.0016462817 -0.005496636 0.0045012201 0.005934261 -19.264919 0 211400 -19.264919 -19.264919 0.0005247394 -0.00021333879 0.001611772 0.00017578494 -19.264919 0 211500 -19.264919 -19.264919 0.0018982454 0.003841112 0.0027419495 -0.00088832536 -19.264919 0 211600 -19.264919 -19.264919 1.8689397e-06 -6.6196492e-05 -3.5038843e-05 0.00010684215 -19.264919 0 211700 -19.264919 -19.264919 5.2416761e-05 7.4518895e-05 7.5096689e-05 7.6346985e-06 -19.264919 0 211778 -19.264919 -19.264919 1.1066256e-05 1.2588796e-05 1.2931953e-05 7.6780186e-06 -19.264919 0 Loop time of 5.68689 on 1 procs for 908 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2646873071 -19.2649189336 -19.2649189336 Force two-norm initial, final = 0.0814594 8.31693e-08 Force max component initial, final = 0.0758696 5.43752e-08 Final line search alpha, max atom move = 1 5.43752e-08 Iterations, force evaluations = 908 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4866 | 5.4866 | 5.4866 | 0.0 | 96.48 Neigh | 0.024887 | 0.024887 | 0.024887 | 0.0 | 0.44 Comm | 0.044681 | 0.044681 | 0.044681 | 0.0 | 0.79 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 0.02 Other | | 0.1294 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43694 ave 43694 max 43694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43694 Ave neighs/atom = 376.672 Neighbor list builds = 27 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211778 -19.271325 -19.271325 -7.8536426 4.7579781 -6.3622213 -21.956685 -19.271325 0 211800 -19.271617 -19.271617 2.5466259 2.044771 3.6587964 1.9363102 -19.271617 0 211900 -19.271668 -19.271668 -0.12457942 -0.18922939 0.13380672 -0.31831558 -19.271668 0 212000 -19.271669 -19.271669 -0.049634503 -0.11430421 -0.13829845 0.10369915 -19.271669 0 212100 -19.27167 -19.27167 -0.051955805 0.0031325558 -0.24538394 0.086383968 -19.27167 0 212200 -19.271672 -19.271672 0.0093657523 0.019156779 -0.014064799 0.023005277 -19.271672 0 212300 -19.271672 -19.271672 -0.010058433 0.0036019969 -0.018466625 -0.015310672 -19.271672 0 212400 -19.271672 -19.271672 -0.0010942393 0.0030743573 -0.0053203007 -0.0010367745 -19.271672 0 212500 -19.271672 -19.271672 5.5623272e-05 0.00042801763 0.00087762991 -0.0011387777 -19.271672 0 212600 -19.271672 -19.271672 0.00065588276 0.00069153534 0.00057039709 0.00070571585 -19.271672 0 212700 -19.271672 -19.271672 -0.00033725551 -0.00045112662 -0.00020653719 -0.00035410271 -19.271672 0 212800 -19.271672 -19.271672 0.00023446881 0.00024404102 0.00022653378 0.00023283163 -19.271672 0 212900 -19.271672 -19.271672 -5.7079252e-05 -0.00010800936 -0.00010273835 3.9509965e-05 -19.271672 0 213000 -19.271672 -19.271672 -2.5089072e-08 -3.318578e-08 -6.9820624e-09 -3.5099372e-08 -19.271672 0 213023 -19.271672 -19.271672 2.3379633e-08 3.2299924e-08 5.1380853e-08 -1.3541877e-08 -19.271672 0 Loop time of 7.87075 on 1 procs for 1245 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2713248876 -19.2716722494 -19.2716722494 Force two-norm initial, final = 0.0996979 2.6361e-10 Force max component initial, final = 0.0923187 2.15991e-10 Final line search alpha, max atom move = 1 2.15991e-10 Iterations, force evaluations = 1245 2487 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5966 | 7.5966 | 7.5966 | 0.0 | 96.52 Neigh | 0.031919 | 0.031919 | 0.031919 | 0.0 | 0.41 Comm | 0.061646 | 0.061646 | 0.061646 | 0.0 | 0.78 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.0013995 | 0.0013995 | 0.0013995 | 0.0 | 0.02 Other | | 0.1789 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43554 ave 43554 max 43554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43554 Ave neighs/atom = 375.466 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213023 -19.278804 -19.278804 -8.6511007 5.8901132 -7.6277817 -24.215634 -19.278804 0 213100 -19.279227 -19.279227 -0.024264563 -0.66854294 -1.0505679 1.6463171 -19.279227 0 213200 -19.279234 -19.279234 -0.23354639 -0.24599351 -0.28095067 -0.17369498 -19.279234 0 213300 -19.279235 -19.279235 -0.027423128 0.088904063 -0.087949544 -0.083223901 -19.279235 0 213400 -19.279236 -19.279236 0.001491597 0.0040894286 0.0017099964 -0.001324634 -19.279236 0 213500 -19.279236 -19.279236 0.0096443407 0.015197431 0.0050589591 0.0086766322 -19.279236 0 213600 -19.279236 -19.279236 -5.8798617e-05 -0.00022032599 0.00026094647 -0.00021701634 -19.279236 0 213700 -19.279236 -19.279236 9.1138161e-05 0.00027080215 -7.1537778e-05 7.4150114e-05 -19.279236 0 213749 -19.279236 -19.279236 -1.6794111e-07 -2.2001926e-06 -6.2850013e-06 7.9813706e-06 -19.279236 0 Loop time of 4.60836 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2788038435 -19.279235835 -19.279235835 Force two-norm initial, final = 0.111239 2.1004e-07 Force max component initial, final = 0.101791 5.04899e-08 Final line search alpha, max atom move = 0.5 2.52449e-08 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4308 | 4.4308 | 4.4308 | 0.0 | 96.15 Neigh | 0.033538 | 0.033538 | 0.033538 | 0.0 | 0.73 Comm | 0.037524 | 0.037524 | 0.037524 | 0.0 | 0.81 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.02 Other | | 0.1055 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43569 ave 43569 max 43569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43569 Ave neighs/atom = 375.595 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213749 -19.286378 -19.286378 -8.455627 7.1926909 -8.7395252 -23.820047 -19.286378 0 213800 -19.286786 -19.286786 -0.10629408 0.47014282 0.22176329 -1.0107884 -19.286786 0 213900 -19.286799 -19.286799 -0.39609572 -0.47516444 -0.84258391 0.12946119 -19.286799 0 214000 -19.286804 -19.286804 -0.077029583 -0.003091343 0.26128396 -0.48928136 -19.286804 0 214100 -19.286807 -19.286807 -0.03819779 0.0036761905 -0.058238334 -0.060031225 -19.286807 0 214200 -19.286807 -19.286807 -0.031636431 -0.0042777039 -0.035488064 -0.055143526 -19.286807 0 214300 -19.286807 -19.286807 -0.0020086109 -0.0013523421 0.00015460329 -0.004828094 -19.286807 0 214400 -19.286807 -19.286807 4.4633325e-05 8.305669e-05 6.3629673e-05 -1.2786388e-05 -19.286807 0 214469 -19.286807 -19.286807 -7.057231e-08 -5.6758178e-07 5.2799856e-07 -1.7213371e-07 -19.286807 0 Loop time of 4.40044 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2863781776 -19.2868070688 -19.2868070688 Force two-norm initial, final = 0.112484 5.68875e-08 Force max component initial, final = 0.1001 8.55151e-09 Final line search alpha, max atom move = 0.5 4.27575e-09 Iterations, force evaluations = 720 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2301 | 4.2301 | 4.2301 | 0.0 | 96.13 Neigh | 0.031603 | 0.031603 | 0.031603 | 0.0 | 0.72 Comm | 0.036304 | 0.036304 | 0.036304 | 0.0 | 0.82 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.02 Other | | 0.1015 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43569 ave 43569 max 43569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43569 Ave neighs/atom = 375.595 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214469 -19.292823 -19.292823 -7.1409431 8.3375418 -9.4777415 -20.28263 -19.292823 0 214500 -19.2931 -19.2931 -0.50491897 -0.36850108 -0.71847514 -0.42778069 -19.2931 0 214600 -19.29313 -19.29313 -0.064401994 -0.73845123 0.16430308 0.38094217 -19.29313 0 214700 -19.29313 -19.29313 0.025324788 0.044443074 -0.079125485 0.11065678 -19.29313 0 214800 -19.293131 -19.293131 0.058376558 0.17405584 0.083727534 -0.082653698 -19.293131 0 214900 -19.293131 -19.293131 0.03701916 -0.014205595 0.032718674 0.092544401 -19.293131 0 215000 -19.293131 -19.293131 -0.0062364234 -0.0057806304 -0.0032364992 -0.0096921408 -19.293131 0 215100 -19.293131 -19.293131 0.0014144136 0.0011152602 0.00068217389 0.0024458066 -19.293131 0 215181 -19.293131 -19.293131 -3.086391e-07 -9.5370453e-07 1.2085923e-07 -9.3071989e-08 -19.293131 0 Loop time of 4.54586 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.292823298 -19.2931312943 -19.2931312943 Force two-norm initial, final = 0.101673 1.36042e-07 Force max component initial, final = 0.0852125 2.66833e-08 Final line search alpha, max atom move = 0.5 1.33416e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3737 | 4.3737 | 4.3737 | 0.0 | 96.21 Neigh | 0.030452 | 0.030452 | 0.030452 | 0.0 | 0.67 Comm | 0.036844 | 0.036844 | 0.036844 | 0.0 | 0.81 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.02 Other | | 0.1039 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43598 ave 43598 max 43598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43598 Ave neighs/atom = 375.845 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215181 -19.296458 -19.296458 -3.8012134 9.3038336 -9.6363251 -11.071149 -19.296458 0 215200 -19.296546 -19.296546 -0.82039501 -1.8160467 0.052865522 -0.69800385 -19.296546 0 215300 -19.296558 -19.296558 -0.055335188 -0.060695636 -0.082362629 -0.022947299 -19.296558 0 215400 -19.296558 -19.296558 -0.0027599219 0.0055672348 -0.0074804825 -0.006366518 -19.296558 0 215500 -19.296558 -19.296558 -1.9041451e-05 0.00019162454 -8.2466311e-05 -0.00016628258 -19.296558 0 215537 -19.296558 -19.296558 2.9163945e-05 2.7469265e-05 3.018776e-05 2.983481e-05 -19.296558 0 Loop time of 2.3034 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2964579605 -19.2965576842 -19.2965576842 Force two-norm initial, final = 0.0735559 4.1079e-07 Force max component initial, final = 0.0465027 1.26809e-07 Final line search alpha, max atom move = 0.5 6.34043e-08 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2217 | 2.2217 | 2.2217 | 0.0 | 96.45 Neigh | 0.010676 | 0.010676 | 0.010676 | 0.0 | 0.46 Comm | 0.018111 | 0.018111 | 0.018111 | 0.0 | 0.79 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.02 Other | | 0.05239 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43654 ave 43654 max 43654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43654 Ave neighs/atom = 376.328 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215537 -19.295481 -19.295481 1.5087667 9.8752663 -8.8908567 3.5418905 -19.295481 0 215600 -19.295496 -19.295496 -0.0098074625 -0.13607606 0.18062195 -0.073968279 -19.295496 0 215700 -19.295496 -19.295496 0.031887377 0.054715895 -0.01750439 0.058450627 -19.295496 0 215800 -19.295496 -19.295496 0.0079733737 -0.039558453 0.062000194 0.0014783793 -19.295496 0 215900 -19.295496 -19.295496 -0.022319181 -0.030345603 -0.0038946113 -0.032717327 -19.295496 0 216000 -19.295496 -19.295496 0.0057452079 -0.0032419889 0.0016554905 0.018822122 -19.295496 0 216100 -19.295496 -19.295496 -0.00022096936 0.0045167245 -0.0029257628 -0.0022538698 -19.295496 0 216200 -19.295496 -19.295496 0.00012314652 -0.0020819024 0.0017235282 0.00072781377 -19.295496 0 216300 -19.295496 -19.295496 -9.0407864e-06 -2.1197167e-05 -1.5302591e-05 9.3773985e-06 -19.295496 0 216400 -19.295496 -19.295496 7.1063674e-08 -8.3135974e-08 -5.7689058e-08 3.5401605e-07 -19.295496 0 216498 -19.295496 -19.295496 1.0190872e-10 1.2715952e-10 -3.3535552e-10 5.1392217e-10 -19.295496 0 Loop time of 6.09293 on 1 procs for 961 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2954814238 -19.2954964542 -19.2954964542 Force two-norm initial, final = 0.0578161 2.76299e-12 Force max component initial, final = 0.0414749 2.15841e-12 Final line search alpha, max atom move = 1 2.15841e-12 Iterations, force evaluations = 961 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8991 | 5.8991 | 5.8991 | 0.0 | 96.82 Neigh | 0.0051727 | 0.0051727 | 0.0051727 | 0.0 | 0.08 Comm | 0.04729 | 0.04729 | 0.04729 | 0.0 | 0.78 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.00 Modify | 0.0010793 | 0.0010793 | 0.0010793 | 0.0 | 0.02 Other | | 0.1401 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43614 ave 43614 max 43614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43614 Ave neighs/atom = 375.983 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216498 -19.28892 -19.28892 7.7430517 9.4546045 -7.3357242 21.110275 -19.28892 0 216500 -19.288941 -19.288941 -0.46652443 0.31076604 0.85830365 -2.568643 -19.288941 0 216600 -19.289225 -19.289225 0.013110771 0.1393828 -0.082958077 -0.017092413 -19.289225 0 216700 -19.289226 -19.289226 0.013225074 -0.011735311 0.054243085 -0.0028325517 -19.289226 0 216800 -19.289226 -19.289226 -0.0035820674 -0.015910064 0.0088021732 -0.0036383112 -19.289226 0 216900 -19.289226 -19.289226 -0.00010846407 -0.00056174965 -0.00017759404 0.00041395147 -19.289226 0 217000 -19.289226 -19.289226 -0.0011038295 -0.00079943607 -0.0012669431 -0.0012451094 -19.289226 0 217100 -19.289226 -19.289226 -0.0011006567 0.0019622603 -0.00014719551 -0.0051170347 -19.289226 0 217200 -19.289226 -19.289226 0.00017307939 0.00039283783 3.0462588e-05 9.5937767e-05 -19.289226 0 217300 -19.289226 -19.289226 1.1484558e-06 1.8384613e-05 3.5288978e-06 -1.8468143e-05 -19.289226 0 217400 -19.289226 -19.289226 -1.0991823e-07 1.2895326e-07 -3.1602178e-07 -1.4268616e-07 -19.289226 0 217408 -19.289226 -19.289226 -6.6582128e-09 8.7346485e-08 -5.109263e-08 -5.6228493e-08 -19.289226 0 Loop time of 5.80864 on 1 procs for 910 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2889204521 -19.2892264483 -19.2892264483 Force two-norm initial, final = 0.103386 5.02531e-10 Force max component initial, final = 0.0886643 3.66901e-10 Final line search alpha, max atom move = 1 3.66901e-10 Iterations, force evaluations = 910 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.603 | 5.603 | 5.603 | 0.0 | 96.46 Neigh | 0.027427 | 0.027427 | 0.027427 | 0.0 | 0.47 Comm | 0.045371 | 0.045371 | 0.045371 | 0.0 | 0.78 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.02 Other | | 0.1316 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43630 ave 43630 max 43630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43630 Ave neighs/atom = 376.121 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217408 -19.277442 -19.277442 13.843636 8.0703785 -5.2149981 38.675528 -19.277442 0 217500 -19.278388 -19.278388 -0.70500244 -0.0046957902 -1.6480832 -0.46222833 -19.278388 0 217600 -19.278397 -19.278397 0.032982933 0.030443246 0.026913776 0.041591778 -19.278397 0 217700 -19.278397 -19.278397 0.026351568 0.031206742 -0.015593605 0.063441565 -19.278397 0 217800 -19.278398 -19.278398 0.0056889227 0.010751416 0.0063098441 5.5078946e-06 -19.278398 0 217900 -19.278398 -19.278398 -0.0042106633 -0.017274879 -0.00098914333 0.0056320326 -19.278398 0 218000 -19.278398 -19.278398 -0.005569317 -0.0079932595 -0.0026932933 -0.0060213983 -19.278398 0 218100 -19.278398 -19.278398 1.9098626e-05 -0.00015095798 0.00081396744 -0.00060571358 -19.278398 0 218200 -19.278398 -19.278398 -0.00015877643 -9.3254214e-05 -0.00024149345 -0.00014158163 -19.278398 0 218300 -19.278398 -19.278398 4.6164507e-07 2.8322383e-07 -2.7289134e-07 1.3746027e-06 -19.278398 0 218400 -19.278398 -19.278398 1.9209222e-06 2.7235294e-06 1.912313e-06 1.1269243e-06 -19.278398 0 218472 -19.278398 -19.278398 -4.6440265e-10 -6.4141705e-09 -7.6222714e-09 1.2643234e-08 -19.278398 0 Loop time of 6.68485 on 1 procs for 1064 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2774424719 -19.2783975648 -19.2783975648 Force two-norm initial, final = 0.170365 1.1733e-10 Force max component initial, final = 0.162474 5.31085e-11 Final line search alpha, max atom move = 0.5 2.65543e-11 Iterations, force evaluations = 1064 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4435 | 6.4435 | 6.4435 | 0.0 | 96.39 Neigh | 0.034978 | 0.034978 | 0.034978 | 0.0 | 0.52 Comm | 0.05296 | 0.05296 | 0.05296 | 0.0 | 0.79 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0011387 | 0.0011387 | 0.0011387 | 0.0 | 0.02 Other | | 0.1521 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43598 ave 43598 max 43598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43598 Ave neighs/atom = 375.845 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218472 -19.263049 -19.263049 18.3149 5.9151639 -3.1656434 52.195179 -19.263049 0 218500 -19.264499 -19.264499 -2.2163665 -1.1639594 -4.797056 -0.68808419 -19.264499 0 218600 -19.264662 -19.264662 -0.1735682 -0.12925666 -0.20148352 -0.18996441 -19.264662 0 218700 -19.264668 -19.264668 -0.0084755811 -0.013065191 -0.17561093 0.16324938 -19.264668 0 218800 -19.264669 -19.264669 0.057797969 -0.058642159 0.16612904 0.065907023 -19.264669 0 218900 -19.26467 -19.26467 -0.0021016262 -0.0035800869 -0.0036258817 0.00090108994 -19.26467 0 219000 -19.26467 -19.26467 0.0018527604 0.0025944206 0.0019516599 0.0010122008 -19.26467 0 219100 -19.26467 -19.26467 0.00010131231 -0.00046943686 0.00049034356 0.00028303022 -19.26467 0 219172 -19.26467 -19.26467 -1.0154153e-05 2.4927695e-05 -3.253945e-05 -2.2850704e-05 -19.26467 0 Loop time of 4.35934 on 1 procs for 700 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2630490052 -19.2646697076 -19.2646697076 Force two-norm initial, final = 0.225061 2.83081e-07 Force max component initial, final = 0.219351 1.36819e-07 Final line search alpha, max atom move = 0.5 6.84096e-08 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1743 | 4.1743 | 4.1743 | 0.0 | 95.76 Neigh | 0.049213 | 0.049213 | 0.049213 | 0.0 | 1.13 Comm | 0.03657 | 0.03657 | 0.03657 | 0.0 | 0.84 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.02 Other | | 0.09829 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43530 ave 43530 max 43530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43530 Ave neighs/atom = 375.259 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219172 -19.247836 -19.247836 19.96444 3.203034 -1.6473034 58.337588 -19.247836 0 219200 -19.249596 -19.249596 3.2064911 -4.296982 9.3354658 4.5809895 -19.249596 0 219300 -19.249794 -19.249794 -0.29166581 -0.054251619 -0.58552122 -0.23522458 -19.249794 0 219400 -19.249806 -19.249806 0.013745134 -0.059775305 0.027274743 0.073735966 -19.249806 0 219500 -19.249806 -19.249806 0.022909267 -0.020864885 0.030302503 0.059290184 -19.249806 0 219600 -19.249806 -19.249806 -0.00065116144 -0.00080643951 -0.0056242648 0.00447722 -19.249806 0 219700 -19.249806 -19.249806 0.00034845754 0.00049300882 0.00038274139 0.0001696224 -19.249806 0 219800 -19.249806 -19.249806 4.2632172e-05 9.770783e-05 1.2319194e-05 1.7869493e-05 -19.249806 0 219841 -19.249806 -19.249806 -1.7441187e-05 1.9155208e-08 -3.1527965e-05 -2.0814751e-05 -19.249806 0 Loop time of 4.34349 on 1 procs for 669 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2478356371 -19.2498064222 -19.2498064222 Force two-norm initial, final = 0.250097 1.5914e-07 Force max component initial, final = 0.245288 1.32635e-07 Final line search alpha, max atom move = 1 1.32635e-07 Iterations, force evaluations = 669 1335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1436 | 4.1436 | 4.1436 | 0.0 | 95.40 Neigh | 0.062994 | 0.062994 | 0.062994 | 0.0 | 1.45 Comm | 0.037355 | 0.037355 | 0.037355 | 0.0 | 0.86 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.02 Other | | 0.09863 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219841 -19.233185 -19.233185 19.826949 0.78346977 -0.56031054 59.257687 -19.233185 0 219900 -19.235086 -19.235086 -2.1943004 -2.2747804 -3.0794731 -1.2286478 -19.235086 0 220000 -19.235169 -19.235169 0.088217847 0.20732395 -0.021546109 0.078875701 -19.235169 0 220100 -19.235172 -19.235172 0.053266442 0.053136638 -0.16053182 0.26719451 -19.235172 0 220200 -19.235172 -19.235172 -0.039479535 -0.061302569 -0.045432782 -0.011703256 -19.235172 0 220300 -19.235172 -19.235172 -0.0017752228 0.0021202761 -0.0063394036 -0.001106541 -19.235172 0 220400 -19.235172 -19.235172 -0.0024872445 -0.0037718047 -0.0015992444 -0.0020906844 -19.235172 0 220500 -19.235172 -19.235172 -0.00090098543 -0.00063038675 -0.00068426863 -0.0013883009 -19.235172 0 220508 -19.235172 -19.235172 -3.1102013e-05 1.0070839e-05 -4.3147082e-05 -6.0229797e-05 -19.235172 0 Loop time of 4.25471 on 1 procs for 667 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2331854177 -19.2351719153 -19.2351719153 Force two-norm initial, final = 0.25363 9.72899e-07 Force max component initial, final = 0.249299 2.53372e-07 Final line search alpha, max atom move = 1 2.53372e-07 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0437 | 4.0437 | 4.0437 | 0.0 | 95.04 Neigh | 0.075997 | 0.075997 | 0.075997 | 0.0 | 1.79 Comm | 0.037607 | 0.037607 | 0.037607 | 0.0 | 0.88 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.02 Other | | 0.09649 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220508 -19.219817 -19.219817 18.586614 -0.83858483 -0.028784959 56.627213 -19.219817 0 220600 -19.221575 -19.221575 0.18292992 0.47684514 -0.00033573419 0.072280362 -19.221575 0 220700 -19.221591 -19.221591 -0.037936828 0.11325838 0.067906627 -0.29497549 -19.221591 0 220800 -19.221592 -19.221592 0.017122986 -0.10011081 -0.045726879 0.19720664 -19.221592 0 220900 -19.221597 -19.221597 0.069333118 0.083668221 0.066709155 0.057621977 -19.221597 0 221000 -19.221598 -19.221598 -0.020056012 -0.015536667 -0.019306271 -0.025325098 -19.221598 0 221100 -19.221598 -19.221598 -0.029205407 -0.04024775 -0.036349917 -0.011018553 -19.221598 0 221200 -19.221598 -19.221598 -0.0086250959 -0.001300329 -0.017658095 -0.0069168632 -19.221598 0 221300 -19.221598 -19.221598 0.0018162902 0.010255255 -0.0096846548 0.0048782704 -19.221598 0 221400 -19.221598 -19.221598 0.002127273 0.0013588128 0.0033844553 0.0016385507 -19.221598 0 221500 -19.221598 -19.221598 4.6608464e-05 0.0002116405 -0.00026100627 0.00018919116 -19.221598 0 221600 -19.221598 -19.221598 5.7493792e-05 0.0001982641 0.00017284388 -0.0001986266 -19.221598 0 221700 -19.221598 -19.221598 -2.9700739e-05 -2.0157048e-05 -1.9122333e-05 -4.9822835e-05 -19.221598 0 221800 -19.221598 -19.221598 -9.6757157e-07 -2.0247569e-06 -1.9539438e-06 1.075986e-06 -19.221598 0 221844 -19.221598 -19.221598 8.9884281e-08 -1.6493743e-08 -1.443976e-08 3.0058635e-07 -19.221598 0 Loop time of 8.46522 on 1 procs for 1336 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2198170325 -19.2215979601 -19.2215979601 Force two-norm initial, final = 0.242356 1.2714e-09 Force max component initial, final = 0.238373 1.26527e-09 Final line search alpha, max atom move = 1 1.26527e-09 Iterations, force evaluations = 1336 2670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1503 | 8.1503 | 8.1503 | 0.0 | 96.28 Neigh | 0.051153 | 0.051153 | 0.051153 | 0.0 | 0.60 Comm | 0.068296 | 0.068296 | 0.068296 | 0.0 | 0.81 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.0015242 | 0.0015242 | 0.0015242 | 0.0 | 0.02 Other | | 0.1937 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221844 -19.208013 -19.208013 16.801833 -1.6414743 0.18661796 51.860356 -19.208013 0 221900 -19.209432 -19.209432 -0.38122319 -0.27922349 0.11030915 -0.97475523 -19.209432 0 222000 -19.209486 -19.209486 0.093478613 0.044006149 0.20346083 0.032968858 -19.209486 0 222100 -19.209489 -19.209489 0.047081352 -0.11745232 0.14302631 0.11567007 -19.209489 0 222200 -19.209489 -19.209489 0.037941652 -0.030318775 0.21978457 -0.075640841 -19.209489 0 222300 -19.209489 -19.209489 0.00066715504 0.010622314 0.0080233386 -0.016644188 -19.209489 0 222400 -19.209489 -19.209489 -0.0049290128 0.0011752315 -0.0065830541 -0.0093792159 -19.209489 0 222500 -19.209489 -19.209489 -0.014478938 -0.021337587 -0.0079833595 -0.014115867 -19.209489 0 222600 -19.209489 -19.209489 -0.0030393873 -0.0060496397 -4.4265054e-05 -0.0030242571 -19.209489 0 222700 -19.209489 -19.209489 2.1666097e-05 -0.00014078192 -0.00069815762 0.00090393783 -19.209489 0 222800 -19.209489 -19.209489 0.0001997741 0.00028264422 0.00024637705 7.030104e-05 -19.209489 0 222900 -19.209489 -19.209489 -2.0283139e-08 -1.4804834e-07 -2.277787e-07 3.1497762e-07 -19.209489 0 222901 -19.209489 -19.209489 -2.0283139e-08 -1.4804834e-07 -2.277787e-07 3.1497762e-07 -19.209489 0 Loop time of 6.75021 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2080129703 -19.2094891013 -19.2094891013 Force two-norm initial, final = 0.222018 3.21738e-08 Force max component initial, final = 0.218432 7.4273e-09 Final line search alpha, max atom move = 0.5 3.71365e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4864 | 6.4864 | 6.4864 | 0.0 | 96.09 Neigh | 0.052617 | 0.052617 | 0.052617 | 0.0 | 0.78 Comm | 0.055107 | 0.055107 | 0.055107 | 0.0 | 0.82 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.00 Modify | 0.0011704 | 0.0011704 | 0.0011704 | 0.0 | 0.02 Other | | 0.1547 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 57 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222901 -19.197885 -19.197885 14.52699 -2.09806 0.3177207 45.361309 -19.197885 0 223000 -19.199016 -19.199016 -0.84629771 -0.23029038 -0.89984002 -1.4087627 -19.199016 0 223100 -19.199024 -19.199024 -0.0010149997 -0.012070984 -0.0078115646 0.01683755 -19.199024 0 223200 -19.199024 -19.199024 0.086120014 0.058030518 0.15733606 0.042993461 -19.199024 0 223300 -19.199024 -19.199024 -0.00073242604 -0.00054974669 -0.00087020757 -0.00077732385 -19.199024 0 223338 -19.199024 -19.199024 -0.0014262559 -0.0011414692 -0.0020058074 -0.0011314911 -19.199024 0 Loop time of 2.73431 on 1 procs for 437 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1978848691 -19.1990239594 -19.1990239594 Force two-norm initial, final = 0.194351 1.08488e-05 Force max component initial, final = 0.191163 8.4566e-06 Final line search alpha, max atom move = 1 8.4566e-06 Iterations, force evaluations = 437 871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5847 | 2.5847 | 2.5847 | 0.0 | 94.53 Neigh | 0.06164 | 0.06164 | 0.06164 | 0.0 | 2.25 Comm | 0.025129 | 0.025129 | 0.025129 | 0.0 | 0.92 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.02 Other | | 0.0623 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223338 -19.189368 -19.189368 12.129313 -2.5697224 0.46828968 38.489371 -19.189368 0 223400 -19.190175 -19.190175 -0.037780011 0.19575774 -0.0044582326 -0.30463954 -19.190175 0 223500 -19.190199 -19.190199 -0.021974738 0.0068570106 -0.052925934 -0.01985529 -19.190199 0 223600 -19.190199 -19.190199 -0.041455912 0.037969714 -0.043102893 -0.11923456 -19.190199 0 223700 -19.190199 -19.190199 -0.022143317 -0.052341093 0.022344189 -0.036433048 -19.190199 0 223800 -19.190199 -19.190199 -0.00085515427 -0.00051722131 -0.0011778841 -0.00087035736 -19.190199 0 223900 -19.190199 -19.190199 2.0436857e-05 4.1026123e-05 6.6896575e-05 -4.6612128e-05 -19.190199 0 224000 -19.190199 -19.190199 2.6217803e-05 4.2221511e-05 -2.4487549e-05 6.0919446e-05 -19.190199 0 224100 -19.190199 -19.190199 6.8878237e-07 1.1592593e-06 3.2345431e-07 5.836335e-07 -19.190199 0 224200 -19.190199 -19.190199 9.2809498e-10 4.4813814e-09 -1.652631e-10 -1.5318334e-09 -19.190199 0 224222 -19.190199 -19.190199 1.189323e-10 1.7243121e-10 -9.8992234e-11 2.8335793e-10 -19.190199 0 Loop time of 5.48185 on 1 procs for 884 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1893683676 -19.1901989467 -19.1901989467 Force two-norm initial, final = 0.165137 1.52913e-12 Force max component initial, final = 0.162282 1.19471e-12 Final line search alpha, max atom move = 1 1.19471e-12 Iterations, force evaluations = 884 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2799 | 5.2799 | 5.2799 | 0.0 | 96.32 Neigh | 0.03313 | 0.03313 | 0.03313 | 0.0 | 0.60 Comm | 0.043922 | 0.043922 | 0.043922 | 0.0 | 0.80 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.02 Other | | 0.1237 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224222 -19.182408 -19.182408 9.9637501 -2.4696733 0.54609989 31.814824 -19.182408 0 224300 -19.182968 -19.182968 0.034796342 0.22092898 0.0042703432 -0.12081029 -19.182968 0 224400 -19.182979 -19.182979 0.089019624 -0.023053572 0.32286194 -0.032749495 -19.182979 0 224500 -19.182979 -19.182979 0.0014670428 0.0042609009 0.00011371054 2.6516984e-05 -19.182979 0 224600 -19.182979 -19.182979 0.0021084964 0.0025330516 0.0027036782 0.0010887593 -19.182979 0 224617 -19.182979 -19.182979 -0.0010397393 -0.00054579896 -0.00041544116 -0.0021579777 -19.182979 0 Loop time of 2.47303 on 1 procs for 395 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1824078189 -19.1829787318 -19.1829787318 Force two-norm initial, final = 0.136618 9.71538e-06 Force max component initial, final = 0.134197 9.1025e-06 Final line search alpha, max atom move = 1 9.1025e-06 Iterations, force evaluations = 395 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3695 | 2.3695 | 2.3695 | 0.0 | 95.82 Neigh | 0.026542 | 0.026542 | 0.026542 | 0.0 | 1.07 Comm | 0.020385 | 0.020385 | 0.020385 | 0.0 | 0.82 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.00 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.02 Other | | 0.05603 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224617 -19.17692 -19.17692 7.8188579 -2.0166391 0.3804108 25.092802 -19.17692 0 224700 -19.177269 -19.177269 -0.0063187298 0.6620652 -0.17438906 -0.50663233 -19.177269 0 224800 -19.177281 -19.177281 -0.13746668 -0.08817358 -0.17930436 -0.14492209 -19.177281 0 224900 -19.177281 -19.177281 0.029060282 0.016049364 -0.007203203 0.078334686 -19.177281 0 225000 -19.177281 -19.177281 0.0034518171 0.0014325283 0.0016964427 0.0072264804 -19.177281 0 225100 -19.177281 -19.177281 -0.0056790067 0.010637896 0.00054416472 -0.028219081 -19.177281 0 225200 -19.177281 -19.177281 1.9949406e-05 -2.1725871e-05 9.7386357e-06 7.1835454e-05 -19.177281 0 225300 -19.177281 -19.177281 -1.6548457e-05 0.00017172918 3.6716291e-05 -0.00025809084 -19.177281 0 225323 -19.177281 -19.177281 -2.2137718e-08 -1.2878443e-07 4.6148424e-08 1.6222846e-08 -19.177281 0 Loop time of 4.44617 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1769204814 -19.1772811974 -19.1772811974 Force two-norm initial, final = 0.107788 4.58799e-08 Force max component initial, final = 0.105881 1.23822e-08 Final line search alpha, max atom move = 0.5 6.1911e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2663 | 4.2663 | 4.2663 | 0.0 | 95.96 Neigh | 0.041436 | 0.041436 | 0.041436 | 0.0 | 0.93 Comm | 0.036398 | 0.036398 | 0.036398 | 0.0 | 0.82 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.02 Other | | 0.101 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225323 -19.17285 -19.17285 5.5124917 -1.8928837 0.072092154 18.358267 -19.17285 0 225400 -19.173041 -19.173041 -0.35820674 -0.27127502 0.16911141 -0.97245659 -19.173041 0 225500 -19.173046 -19.173046 0.18192809 0.29914111 -0.1490726 0.39571575 -19.173046 0 225600 -19.173047 -19.173047 0.13374272 0.32814875 0.075548469 -0.0024690542 -19.173047 0 225700 -19.173049 -19.173049 -0.0079489307 -0.013332357 -0.012082937 0.0015685022 -19.173049 0 225800 -19.173049 -19.173049 -0.0062645435 -0.0068355258 -0.013564525 0.0016064203 -19.173049 0 225900 -19.173049 -19.173049 -0.0005615031 -0.00038717953 0.00015421177 -0.0014515416 -19.173049 0 226000 -19.173049 -19.173049 0.00014741148 0.0001709501 0.00037715477 -0.00010587044 -19.173049 0 226035 -19.173049 -19.173049 9.9099336e-06 1.0444451e-05 9.8221836e-06 9.4631663e-06 -19.173049 0 Loop time of 4.46008 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1728497599 -19.1730489383 -19.1730489383 Force two-norm initial, final = 0.0790447 1.73705e-07 Force max component initial, final = 0.0774865 4.40941e-08 Final line search alpha, max atom move = 0.5 2.20471e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3079 | 4.3079 | 4.3079 | 0.0 | 96.59 Neigh | 0.014577 | 0.014577 | 0.014577 | 0.0 | 0.33 Comm | 0.034931 | 0.034931 | 0.034931 | 0.0 | 0.78 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.02 Other | | 0.1017 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226035 -19.170129 -19.170129 3.7934446 -1.2207511 0.20152338 12.399562 -19.170129 0 226100 -19.170214 -19.170214 0.11616822 -0.0033720397 0.21532915 0.13654755 -19.170214 0 226200 -19.170216 -19.170216 0.13395994 0.050779952 0.025189999 0.32590988 -19.170216 0 226300 -19.170217 -19.170217 0.10477417 0.12161741 0.071701414 0.12100368 -19.170217 0 226400 -19.170218 -19.170218 0.066379008 -0.061637957 0.022091484 0.2386835 -19.170218 0 226500 -19.170219 -19.170219 -0.051593814 0.035664128 -0.16375016 -0.02669541 -19.170219 0 226600 -19.170219 -19.170219 -0.027577918 -0.039644858 -0.0083205144 -0.034768381 -19.170219 0 226700 -19.17022 -19.17022 -0.041720962 -0.026577874 -0.087199855 -0.011385157 -19.17022 0 226800 -19.17022 -19.17022 -0.0049534725 0.01199961 -0.048329667 0.02146964 -19.17022 0 226900 -19.17022 -19.17022 -0.0012921622 -0.0033567103 -0.0019392705 0.0014194943 -19.17022 0 227000 -19.17022 -19.17022 -0.00063546935 -0.0016533616 -0.00017861467 -7.4431734e-05 -19.17022 0 227100 -19.17022 -19.17022 1.3548045e-05 -5.667222e-05 2.1386389e-05 7.5929966e-05 -19.17022 0 227200 -19.17022 -19.17022 8.5085272e-07 1.3086948e-05 2.6214576e-05 -3.6748966e-05 -19.17022 0 227204 -19.17022 -19.17022 -0.00017034163 -0.00023361182 0.00022701334 -0.00050442643 -19.17022 0 Loop time of 7.3859 on 1 procs for 1169 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1701288398 -19.1702195985 -19.1702195985 Force two-norm initial, final = 0.0533559 2.53782e-06 Force max component initial, final = 0.0523471 2.12954e-06 Final line search alpha, max atom move = 1 2.12954e-06 Iterations, force evaluations = 1169 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1405 | 7.1405 | 7.1405 | 0.0 | 96.68 Neigh | 0.01534 | 0.01534 | 0.01534 | 0.0 | 0.21 Comm | 0.058106 | 0.058106 | 0.058106 | 0.0 | 0.79 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.0012941 | 0.0012941 | 0.0012941 | 0.0 | 0.02 Other | | 0.1704 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227204 -19.168724 -19.168724 2.044759 -0.39691032 0.18192081 6.3492664 -19.168724 0 227300 -19.168748 -19.168748 -0.15057546 -0.23316044 0.1782811 -0.39684706 -19.168748 0 227400 -19.168748 -19.168748 -0.018406544 -0.02818486 -0.004336352 -0.02269842 -19.168748 0 227500 -19.168748 -19.168748 0.0016353274 0.00037372787 0.0029911636 0.0015410906 -19.168748 0 227576 -19.168748 -19.168748 5.4503581e-06 6.3914322e-06 3.136928e-05 -2.1409638e-05 -19.168748 0 Loop time of 2.30846 on 1 procs for 372 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1687239438 -19.1687484859 -19.1687484859 Force two-norm initial, final = 0.0272599 8.16005e-07 Force max component initial, final = 0.0268086 1.58366e-07 Final line search alpha, max atom move = 0.5 7.9183e-08 Iterations, force evaluations = 372 743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2314 | 2.2314 | 2.2314 | 0.0 | 96.66 Neigh | 0.0050302 | 0.0050302 | 0.0050302 | 0.0 | 0.22 Comm | 0.018175 | 0.018175 | 0.018175 | 0.0 | 0.79 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.02 Other | | 0.05331 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227576 -19.168626 -19.168626 0.31946324 0.16321741 0.069430457 0.72574186 -19.168626 0 227600 -19.168626 -19.168626 -0.001666068 -0.00044076756 0.0027631577 -0.0073205943 -19.168626 0 227700 -19.168626 -19.168626 0.00067306275 0.0024891839 0.0016015043 -0.0020715 -19.168626 0 227800 -19.168626 -19.168626 0.00085507392 0.00084525674 0.00042988153 0.0012900835 -19.168626 0 227900 -19.168626 -19.168626 -0.00022678778 -0.00070520077 -0.00094935552 0.00097419295 -19.168626 0 228000 -19.168626 -19.168626 -0.00078475603 -0.00092580976 -0.001024088 -0.00040437034 -19.168626 0 228100 -19.168626 -19.168626 -0.00056801115 -0.00057572711 -0.00065271808 -0.00047558827 -19.168626 0 228140 -19.168626 -19.168626 0.00032264895 0.00010572917 0.00016288337 0.00069933432 -19.168626 0 Loop time of 3.47376 on 1 procs for 564 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1686258415 -19.16862609 -19.16862609 Force two-norm initial, final = 0.00318394 3.13187e-06 Force max component initial, final = 0.00306455 2.95305e-06 Final line search alpha, max atom move = 1 2.95305e-06 Iterations, force evaluations = 564 1125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3656 | 3.3656 | 3.3656 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026967 | 0.026967 | 0.026967 | 0.0 | 0.78 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.02 Other | | 0.08042 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228140 -19.169822 -19.169822 -1.6493197 0.33738984 -0.16739238 -5.1179566 -19.169822 0 228200 -19.169837 -19.169837 0.053819149 0.0075722724 0.21632672 -0.062441542 -19.169837 0 228300 -19.169838 -19.169838 -0.037452465 -0.037770971 -0.044978158 -0.029608265 -19.169838 0 228400 -19.169838 -19.169838 -0.048123501 -0.070903614 -0.028595756 -0.044871133 -19.169838 0 228500 -19.169838 -19.169838 -0.060036406 -0.02530351 0.020298106 -0.17510382 -19.169838 0 228600 -19.169838 -19.169838 -0.0073454969 -0.018337696 0.0006954901 -0.0043942848 -19.169838 0 228700 -19.169838 -19.169838 -0.0019010352 -0.00014597319 -0.0036216327 -0.0019354999 -19.169838 0 228751 -19.169838 -19.169838 -0.00021768697 -0.00046319812 -0.00019189619 2.0334088e-06 -19.169838 0 Loop time of 3.92338 on 1 procs for 611 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1698215631 -19.169837836 -19.169837836 Force two-norm initial, final = 0.0219757 2.14188e-06 Force max component initial, final = 0.0216116 1.95581e-06 Final line search alpha, max atom move = 1 1.95581e-06 Iterations, force evaluations = 611 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7935 | 3.7935 | 3.7935 | 0.0 | 96.69 Neigh | 0.0075808 | 0.0075808 | 0.0075808 | 0.0 | 0.19 Comm | 0.03082 | 0.03082 | 0.03082 | 0.0 | 0.79 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.02 Other | | 0.0906 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228751 -19.172326 -19.172326 -3.2510671 1.041284 -0.16817103 -10.626314 -19.172326 0 228800 -19.172395 -19.172395 -0.5925036 -0.42246329 -0.31738563 -1.0376619 -19.172395 0 228900 -19.172398 -19.172398 -0.0059700869 -0.0050404277 -0.0049819759 -0.0078878572 -19.172398 0 229000 -19.172398 -19.172398 -2.4445098e-05 -1.1047565e-05 -3.4313898e-05 -2.7973831e-05 -19.172398 0 229100 -19.172398 -19.172398 -6.7619821e-06 -5.2005533e-06 -7.7808659e-06 -7.304527e-06 -19.172398 0 229106 -19.172398 -19.172398 1.2259333e-09 1.1694572e-07 -9.3868658e-08 -1.9399262e-08 -19.172398 0 Loop time of 2.18597 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1723260843 -19.1723976982 -19.1723976982 Force two-norm initial, final = 0.0457257 4.89865e-08 Force max component initial, final = 0.0448687 1.08724e-08 Final line search alpha, max atom move = 0.5 5.43621e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1068 | 2.1068 | 2.1068 | 0.0 | 96.38 Neigh | 0.011203 | 0.011203 | 0.011203 | 0.0 | 0.51 Comm | 0.017489 | 0.017489 | 0.017489 | 0.0 | 0.80 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.02 Other | | 0.05001 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229106 -19.176178 -19.176178 -4.9114683 1.3670434 -0.090766036 -16.010682 -19.176178 0 229200 -19.176342 -19.176342 0.005215566 0.081670393 -0.09485439 0.028830695 -19.176342 0 229300 -19.176344 -19.176344 -0.062093675 -0.16034796 -0.14530937 0.1193763 -19.176344 0 229400 -19.176344 -19.176344 -0.03983113 -0.058252194 0.083404843 -0.14464604 -19.176344 0 229500 -19.176344 -19.176344 -0.0031971206 -0.0014731567 -0.0025026746 -0.0056155304 -19.176344 0 229593 -19.176344 -19.176344 -0.0018665404 -0.0020652885 -0.0019075817 -0.001626751 -19.176344 0 Loop time of 3.05859 on 1 procs for 487 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1761775173 -19.1763438936 -19.1763438936 Force two-norm initial, final = 0.0688131 1.57339e-05 Force max component initial, final = 0.0675947 8.71744e-06 Final line search alpha, max atom move = 1 8.71744e-06 Iterations, force evaluations = 487 973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9431 | 2.9431 | 2.9431 | 0.0 | 96.23 Neigh | 0.020697 | 0.020697 | 0.020697 | 0.0 | 0.68 Comm | 0.02477 | 0.02477 | 0.02477 | 0.0 | 0.81 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.02 Other | | 0.06933 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229593 -19.181432 -19.181432 -6.7198543 1.6659761 -0.4243482 -21.401191 -19.181432 0 229600 -19.181632 -19.181632 -0.39868463 -0.82655736 -0.90724206 0.53774552 -19.181632 0 229700 -19.181735 -19.181735 0.68454085 0.89077234 0.36938992 0.79346029 -19.181735 0 229800 -19.181735 -19.181735 0.021425656 0.06669396 0.0062330822 -0.0086500738 -19.181735 0 229900 -19.181735 -19.181735 -0.033442078 0.081438799 -0.057737749 -0.12402728 -19.181735 0 230000 -19.181735 -19.181735 -0.0029229645 -0.0080768418 -0.0021626196 0.001470568 -19.181735 0 230100 -19.181735 -19.181735 -1.0410888e-05 -3.1821622e-06 -7.0464725e-05 4.2414224e-05 -19.181735 0 230110 -19.181735 -19.181735 -1.5298522e-05 -4.3213154e-06 -0.00010117169 5.9597438e-05 -19.181735 0 Loop time of 3.23651 on 1 procs for 517 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1814316813 -19.1817350902 -19.1817350902 Force two-norm initial, final = 0.0919329 5.19887e-07 Force max component initial, final = 0.0903344 4.2694e-07 Final line search alpha, max atom move = 1 4.2694e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0945 | 3.0945 | 3.0945 | 0.0 | 95.61 Neigh | 0.04121 | 0.04121 | 0.04121 | 0.0 | 1.27 Comm | 0.027285 | 0.027285 | 0.027285 | 0.0 | 0.84 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.02 Other | | 0.07279 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230110 -19.188165 -19.188165 -8.2700412 2.0214306 -0.33905048 -26.492504 -19.188165 0 230200 -19.18863 -19.18863 -0.033645989 -1.5060715 1.9520098 -0.54687617 -19.18863 0 230300 -19.188642 -19.188642 -0.0021507682 0.0025079259 0.0089771148 -0.017937345 -19.188642 0 230400 -19.188642 -19.188642 0.0084058338 -0.025260284 0.028726909 0.021750876 -19.188642 0 230500 -19.188642 -19.188642 0.017007817 0.0087468873 0.0016761942 0.040600371 -19.188642 0 230600 -19.188642 -19.188642 -0.026121957 -0.038476543 -0.036275695 -0.0036136321 -19.188642 0 230700 -19.188642 -19.188642 -0.0022153785 0.0080901914 -0.0090765987 -0.0056597283 -19.188642 0 230800 -19.188642 -19.188642 0.0058636302 0.0039261701 0.0074222651 0.0062424554 -19.188642 0 230900 -19.188642 -19.188642 0.00079530951 0.0025223211 0.00033566337 -0.00047205595 -19.188642 0 231000 -19.188642 -19.188642 0.0011291438 0.00097651257 0.00058627702 0.0018246418 -19.188642 0 231100 -19.188642 -19.188642 0.00018907439 -0.00020259179 -4.8116423e-05 0.00081793138 -19.188642 0 231167 -19.188642 -19.188642 -1.4908183e-07 -1.1505089e-06 8.040616e-07 -1.0079815e-07 -19.188642 0 Loop time of 6.60421 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1881647506 -19.1886422613 -19.1886422613 Force two-norm initial, final = 0.113783 6.33422e-08 Force max component initial, final = 0.111794 1.09959e-08 Final line search alpha, max atom move = 0.5 5.49793e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.356 | 6.356 | 6.356 | 0.0 | 96.24 Neigh | 0.043586 | 0.043586 | 0.043586 | 0.0 | 0.66 Comm | 0.053119 | 0.053119 | 0.053119 | 0.0 | 0.80 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0011201 | 0.0011201 | 0.0011201 | 0.0 | 0.02 Other | | 0.1502 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231167 -19.196436 -19.196436 -10.11101 1.9119198 -0.47719048 -31.767758 -19.196436 0 231200 -19.197068 -19.197068 0.73641945 1.1612013 1.9109544 -0.86289728 -19.197068 0 231300 -19.197131 -19.197131 0.01246137 0.0043607299 -0.063266594 0.096289975 -19.197131 0 231400 -19.197132 -19.197132 0.0095711828 -0.086399732 0.015921849 0.099191432 -19.197132 0 231500 -19.197132 -19.197132 -0.020464479 -0.14599012 0.23304727 -0.14845058 -19.197132 0 231600 -19.197133 -19.197133 -0.001734456 -0.0042508778 0.0072791146 -0.0082316048 -19.197133 0 231700 -19.197133 -19.197133 -0.010738915 -0.0080325731 -0.0054769124 -0.01870726 -19.197133 0 231800 -19.197133 -19.197133 -0.0038200545 -0.0074316052 -0.00087412898 -0.0031544293 -19.197133 0 231900 -19.197133 -19.197133 0.00020718455 3.2510972e-06 0.0002965941 0.00032170846 -19.197133 0 232000 -19.197133 -19.197133 8.2184165e-06 3.3485242e-06 1.0908144e-05 1.0398581e-05 -19.197133 0 232059 -19.197133 -19.197133 1.1670741e-08 1.2277293e-08 7.2794713e-08 -5.0059785e-08 -19.197133 0 Loop time of 5.67063 on 1 procs for 892 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1964357697 -19.197132518 -19.197132518 Force two-norm initial, final = 0.136264 4.86475e-10 Force max component initial, final = 0.134009 3.06964e-10 Final line search alpha, max atom move = 0.5 1.53482e-10 Iterations, force evaluations = 892 1783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4525 | 5.4525 | 5.4525 | 0.0 | 96.15 Neigh | 0.039993 | 0.039993 | 0.039993 | 0.0 | 0.71 Comm | 0.046396 | 0.046396 | 0.046396 | 0.0 | 0.82 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.02 Other | | 0.1306 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232059 -19.206307 -19.206307 -11.739113 1.8160837 -0.40636958 -36.627052 -19.206307 0 232100 -19.207201 -19.207201 -0.1249182 -1.8938939 0.091976586 1.4271627 -19.207201 0 232200 -19.207249 -19.207249 0.42989157 -0.0085614021 0.80075083 0.49748529 -19.207249 0 232300 -19.207255 -19.207255 -0.021163728 0.012659086 0.031142715 -0.10729299 -19.207255 0 232400 -19.207255 -19.207255 -0.0071094558 -0.014589013 -0.0073347351 0.000595381 -19.207255 0 232500 -19.207255 -19.207255 -0.015649243 -0.0060789214 -0.045699608 0.0048308005 -19.207255 0 232553 -19.207255 -19.207255 0.00032930426 0.00050462249 8.6514956e-05 0.00039677533 -19.207255 0 Loop time of 3.12339 on 1 procs for 494 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2063069295 -19.2072548946 -19.2072548946 Force two-norm initial, final = 0.156994 3.09577e-06 Force max component initial, final = 0.154444 2.12668e-06 Final line search alpha, max atom move = 1 2.12668e-06 Iterations, force evaluations = 494 987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9911 | 2.9911 | 2.9911 | 0.0 | 95.76 Neigh | 0.033225 | 0.033225 | 0.033225 | 0.0 | 1.06 Comm | 0.02639 | 0.02639 | 0.02639 | 0.0 | 0.84 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.02 Other | | 0.07188 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232553 -19.217789 -19.217789 -13.394543 1.3965621 -0.47763636 -41.102555 -19.217789 0 232600 -19.218928 -19.218928 -1.3113408 1.705053 -2.4283065 -3.2107689 -19.218928 0 232700 -19.219006 -19.219006 0.17644394 0.19991658 0.47811622 -0.14870098 -19.219006 0 232800 -19.219012 -19.219012 0.059670586 -0.074795685 0.13592373 0.11788372 -19.219012 0 232900 -19.219012 -19.219012 -0.012236938 0.29044058 -0.13781218 -0.18933922 -19.219012 0 233000 -19.219014 -19.219014 0.017707009 0.0092092009 -0.0018107363 0.045722562 -19.219014 0 233100 -19.219014 -19.219014 -0.0091930989 -0.017708399 -0.022762995 0.012892097 -19.219014 0 233200 -19.219014 -19.219014 0.00015318831 0.00082579628 0.010801278 -0.011167509 -19.219014 0 233300 -19.219014 -19.219014 -0.0010138929 -0.00067358043 0.00041006756 -0.0027781658 -19.219014 0 233316 -19.219014 -19.219014 0.00040737713 -1.5217767e-05 0.00028724582 0.00095010334 -19.219014 0 Loop time of 4.84977 on 1 procs for 763 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2177887139 -19.2190141068 -19.2190141068 Force two-norm initial, final = 0.176043 5.09235e-06 Force max component initial, final = 0.173233 4.00443e-06 Final line search alpha, max atom move = 1 4.00443e-06 Iterations, force evaluations = 763 1523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6486 | 4.6486 | 4.6486 | 0.0 | 95.85 Neigh | 0.049306 | 0.049306 | 0.049306 | 0.0 | 1.02 Comm | 0.040629 | 0.040629 | 0.040629 | 0.0 | 0.84 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.02 Other | | 0.1102 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 57 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233316 -19.230815 -19.230815 -14.533211 0.83207785 0.18750223 -44.619215 -19.230815 0 233400 -19.232248 -19.232248 0.24869735 0.033488319 -0.013133769 0.7257375 -19.232248 0 233500 -19.23229 -19.23229 0.1677648 -0.20726043 0.51988766 0.19066718 -19.23229 0 233600 -19.232292 -19.232292 -0.042648846 -0.077368489 -0.18017869 0.12960064 -19.232292 0 233700 -19.232295 -19.232295 0.11982917 0.10162445 0.082783272 0.1750798 -19.232295 0 233800 -19.232295 -19.232295 0.025693561 -0.014501883 0.098705019 -0.0071224526 -19.232295 0 233900 -19.232295 -19.232295 0.010843769 0.010595308 0.0035475227 0.018388477 -19.232295 0 234000 -19.232295 -19.232295 -0.00013350868 -0.00050643085 0.00012172892 -1.5824118e-05 -19.232295 0 234100 -19.232295 -19.232295 5.5602073e-08 4.8473331e-05 -1.7434118e-05 -3.0872408e-05 -19.232295 0 234200 -19.232295 -19.232295 1.1336979e-06 1.9454655e-06 -1.0421519e-06 2.4977799e-06 -19.232295 0 234300 -19.232295 -19.232295 -1.3289541e-07 1.0097383e-08 -1.9588491e-07 -2.128987e-07 -19.232295 0 234372 -19.232295 -19.232295 1.1330007e-08 9.7297197e-09 1.1895441e-08 1.236486e-08 -19.232295 0 Loop time of 6.65366 on 1 procs for 1056 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.230815421 -19.2322952606 -19.2322952606 Force two-norm initial, final = 0.191011 8.33205e-11 Force max component initial, final = 0.187954 5.20877e-11 Final line search alpha, max atom move = 1 5.20877e-11 Iterations, force evaluations = 1056 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3728 | 6.3728 | 6.3728 | 0.0 | 95.78 Neigh | 0.07229 | 0.07229 | 0.07229 | 0.0 | 1.09 Comm | 0.055629 | 0.055629 | 0.055629 | 0.0 | 0.84 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0011532 | 0.0011532 | 0.0011532 | 0.0 | 0.02 Other | | 0.1515 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234372 -19.245059 -19.245059 -15.784239 -0.46368871 0.41565471 -47.304682 -19.245059 0 234400 -19.246564 -19.246564 1.2581499 -3.7896255 3.2403245 4.3237506 -19.246564 0 234500 -19.246724 -19.246724 0.0067601388 -0.16068407 -0.16653813 0.34750261 -19.246724 0 234600 -19.246736 -19.246736 -0.025496779 -0.020654734 -0.061412656 0.0055770523 -19.246736 0 234700 -19.246736 -19.246736 -0.0063738675 -0.011998237 0.0095061642 -0.016629529 -19.246736 0 234800 -19.246736 -19.246736 -0.0014562387 -0.0011154765 -0.00099190774 -0.0022613319 -19.246736 0 234900 -19.246736 -19.246736 -0.0012939395 -0.00017191962 0.00082274793 -0.0045326468 -19.246736 0 234934 -19.246736 -19.246736 0.00032297682 0.00094773559 0.00096299968 -0.00094180479 -19.246736 0 Loop time of 3.63684 on 1 procs for 562 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2450586183 -19.2467362838 -19.2467362838 Force two-norm initial, final = 0.202418 7.20331e-06 Force max component initial, final = 0.199153 4.05206e-06 Final line search alpha, max atom move = 1 4.05206e-06 Iterations, force evaluations = 562 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4536 | 3.4536 | 3.4536 | 0.0 | 94.96 Neigh | 0.069065 | 0.069065 | 0.069065 | 0.0 | 1.90 Comm | 0.031813 | 0.031813 | 0.031813 | 0.0 | 0.87 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.02 Other | | 0.08155 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 73 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234934 -19.259888 -19.259888 -15.906413 -2.0378975 1.2336752 -46.915018 -19.259888 0 235000 -19.261538 -19.261538 0.25568286 3.4553824 -2.6739145 -0.014419328 -19.261538 0 235100 -19.261587 -19.261587 0.019601018 0.022077213 0.030388248 0.0063375925 -19.261587 0 235200 -19.261588 -19.261588 0.037525028 0.032272991 0.04399307 0.036309024 -19.261588 0 235300 -19.261588 -19.261588 -0.0011711615 -0.0030092809 0.00066053683 -0.0011647406 -19.261588 0 235400 -19.261588 -19.261588 -0.008298612 -0.002479013 -0.0066210993 -0.015795724 -19.261588 0 235500 -19.261588 -19.261588 -0.00010447554 -0.00014227822 -0.00011409606 -5.7052336e-05 -19.261588 0 235600 -19.261588 -19.261588 1.4590846e-06 -3.0352369e-07 -1.84238e-07 4.8650155e-06 -19.261588 0 235700 -19.261588 -19.261588 -2.4920145e-06 1.1533367e-06 -5.2363154e-06 -3.393065e-06 -19.261588 0 235800 -19.261588 -19.261588 -2.7609974e-08 -5.7962817e-08 8.9479007e-10 -2.5761895e-08 -19.261588 0 235900 -19.261588 -19.261588 -5.2293085e-10 -1.2205913e-09 3.2455105e-10 -6.7275233e-10 -19.261588 0 235931 -19.261588 -19.261588 1.9054211e-11 -3.9897618e-11 8.156369e-11 1.549656e-11 -19.261588 0 Loop time of 6.25739 on 1 procs for 997 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2598876445 -19.2615882619 -19.2615882619 Force two-norm initial, final = 0.201021 4.81632e-13 Force max component initial, final = 0.197395 3.42995e-13 Final line search alpha, max atom move = 1 3.42995e-13 Iterations, force evaluations = 997 1991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9861 | 5.9861 | 5.9861 | 0.0 | 95.66 Neigh | 0.07634 | 0.07634 | 0.07634 | 0.0 | 1.22 Comm | 0.052599 | 0.052599 | 0.052599 | 0.0 | 0.84 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.00 Modify | 0.0011246 | 0.0011246 | 0.0011246 | 0.0 | 0.02 Other | | 0.141 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 85 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235931 -19.274137 -19.274137 -15.260726 -4.238877 2.108522 -43.651823 -19.274137 0 236000 -19.275574 -19.275574 0.77963821 0.58728898 0.67905917 1.0725665 -19.275574 0 236100 -19.275609 -19.275609 -0.8748843 -1.2637069 -0.060712992 -1.300233 -19.275609 0 236200 -19.275616 -19.275616 0.012693616 -0.15755383 0.26948688 -0.073852203 -19.275616 0 236300 -19.275618 -19.275618 -0.0006239907 0.00084961556 -0.00026012349 -0.0024614642 -19.275618 0 236400 -19.275618 -19.275618 0.022518111 0.01929214 0.025584297 0.022677896 -19.275618 0 236500 -19.275618 -19.275618 0.02264578 0.036517892 0.0079181521 0.023501296 -19.275618 0 236600 -19.275618 -19.275618 0.0038409562 0.014294982 -0.0067619387 0.0039898251 -19.275618 0 236700 -19.275618 -19.275618 0.00049005549 -6.1850928e-05 0.0010100536 0.00052196375 -19.275618 0 236800 -19.275618 -19.275618 0.00025944098 0.00060757257 -0.00025622226 0.00042697262 -19.275618 0 236900 -19.275618 -19.275618 0.00029310701 -0.00034265811 0.0010425841 0.00017939499 -19.275618 0 237000 -19.275618 -19.275618 -0.000730713 0.00078076945 -0.00027351646 -0.002699392 -19.275618 0 237003 -19.275618 -19.275618 -8.1831965e-06 -1.8309356e-05 -9.0629178e-06 2.8226847e-06 -19.275618 0 Loop time of 6.74383 on 1 procs for 1072 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2741373876 -19.2756184237 -19.2756184237 Force two-norm initial, final = 0.187834 7.0095e-07 Force max component initial, final = 0.18356 1.67597e-07 Final line search alpha, max atom move = 0.5 8.37983e-08 Iterations, force evaluations = 1072 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4798 | 6.4798 | 6.4798 | 0.0 | 96.09 Neigh | 0.055225 | 0.055225 | 0.055225 | 0.0 | 0.82 Comm | 0.05458 | 0.05458 | 0.05458 | 0.0 | 0.81 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0012395 | 0.0012395 | 0.0012395 | 0.0 | 0.02 Other | | 0.1527 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 60 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237003 -19.286136 -19.286136 -12.560331 -6.3196299 3.9915091 -35.352873 -19.286136 0 237100 -19.287094 -19.287094 0.95637186 0.50082401 1.8478327 0.52045882 -19.287094 0 237200 -19.287109 -19.287109 0.078537911 0.21157044 0.1267235 -0.10268021 -19.287109 0 237300 -19.287109 -19.287109 -0.025318526 -0.0056033772 0.015562227 -0.085914429 -19.287109 0 237400 -19.28711 -19.28711 0.0010852656 0.0020850171 0.0011479951 2.2784641e-05 -19.28711 0 237500 -19.28711 -19.28711 6.387657e-05 0.00030497168 0.00014045765 -0.00025379962 -19.28711 0 237600 -19.28711 -19.28711 6.3441318e-06 5.4956102e-06 1.0716405e-05 2.8203798e-06 -19.28711 0 237700 -19.28711 -19.28711 2.7651604e-09 -2.3131748e-10 1.6040835e-08 -7.5140365e-09 -19.28711 0 237724 -19.28711 -19.28711 3.3998426e-10 8.2097532e-10 1.5821235e-09 -1.3831461e-09 -19.28711 0 Loop time of 4.61424 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2861358455 -19.2871095022 -19.2871095022 Force two-norm initial, final = 0.154518 1.36286e-10 Force max component initial, final = 0.148585 3.57688e-11 Final line search alpha, max atom move = 0.5 1.78844e-11 Iterations, force evaluations = 721 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4164 | 4.4164 | 4.4164 | 0.0 | 95.71 Neigh | 0.054315 | 0.054315 | 0.054315 | 0.0 | 1.18 Comm | 0.038404 | 0.038404 | 0.038404 | 0.0 | 0.83 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.02 Other | | 0.1041 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237724 -19.293933 -19.293933 -8.2283488 -8.4073646 6.2095444 -22.487226 -19.293933 0 237800 -19.294305 -19.294305 -0.20333485 0.014992251 0.36625509 -0.99125188 -19.294305 0 237900 -19.294311 -19.294311 0.3423734 0.50483816 0.049293486 0.47298857 -19.294311 0 238000 -19.294314 -19.294314 -0.073621881 -0.31778636 0.030042509 0.066878202 -19.294314 0 238100 -19.294318 -19.294318 0.012676348 0.050341651 -0.028588269 0.016275662 -19.294318 0 238200 -19.294319 -19.294319 -0.0018270689 -0.0021340994 -0.0035541639 0.00020705672 -19.294319 0 238300 -19.294319 -19.294319 -0.00046671723 -0.001154612 0.00019688572 -0.00044242541 -19.294319 0 238400 -19.294319 -19.294319 -2.8366168e-05 7.5947703e-05 -0.00015544413 -5.6020761e-06 -19.294319 0 238416 -19.294319 -19.294319 -2.2596892e-05 -1.305282e-05 1.8339344e-05 -7.3077199e-05 -19.294319 0 Loop time of 4.40839 on 1 procs for 692 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2939330464 -19.2943185388 -19.2943185388 Force two-norm initial, final = 0.105766 3.83235e-07 Force max component initial, final = 0.0944736 3.07032e-07 Final line search alpha, max atom move = 1 3.07032e-07 Iterations, force evaluations = 692 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2401 | 4.2401 | 4.2401 | 0.0 | 96.18 Neigh | 0.030813 | 0.030813 | 0.030813 | 0.0 | 0.70 Comm | 0.035528 | 0.035528 | 0.035528 | 0.0 | 0.81 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.02 Other | | 0.101 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238416 -19.296328 -19.296328 -2.6520957 -9.9881742 8.5130236 -6.4811364 -19.296328 0 238500 -19.296365 -19.296365 -0.011588115 -0.023797505 -0.019419935 0.0084530956 -19.296365 0 238600 -19.296365 -19.296365 0.005250947 0.0092526957 0.00048269024 0.0060174549 -19.296365 0 238700 -19.296365 -19.296365 0.0051031288 0.012189236 0.00417472 -0.0010545695 -19.296365 0 238800 -19.296365 -19.296365 -8.2944246e-06 -8.9909699e-05 6.8392924e-05 -3.3664987e-06 -19.296365 0 238900 -19.296365 -19.296365 -0.00031261189 -0.00011163658 0.00021934882 -0.0010455479 -19.296365 0 238932 -19.296365 -19.296365 -2.4373454e-06 6.2354888e-06 4.9458004e-06 -1.8493325e-05 -19.296365 0 Loop time of 3.26211 on 1 procs for 516 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2963276582 -19.296365295 -19.296365295 Force two-norm initial, final = 0.0616976 1.25354e-07 Force max component initial, final = 0.041952 7.76759e-08 Final line search alpha, max atom move = 1 7.76759e-08 Iterations, force evaluations = 516 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1531 | 3.1531 | 3.1531 | 0.0 | 96.66 Neigh | 0.0076408 | 0.0076408 | 0.0076408 | 0.0 | 0.23 Comm | 0.02562 | 0.02562 | 0.02562 | 0.0 | 0.79 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.02 Other | | 0.07505 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238932 -19.293656 -19.293656 3.1763401 -9.7979011 10.106969 9.2199531 -19.293656 0 239000 -19.293721 -19.293721 0.073102277 0.08408595 0.073252316 0.061968565 -19.293721 0 239100 -19.293722 -19.293722 0.1247332 0.064776012 0.20552844 0.10389514 -19.293722 0 239200 -19.293723 -19.293723 0.042562706 0.15902939 -0.051694731 0.020353461 -19.293723 0 239300 -19.293723 -19.293723 -0.014778836 -0.031338192 -0.029767089 0.016768772 -19.293723 0 239400 -19.293723 -19.293723 -0.0042124157 -0.011313316 0.0045977532 -0.0059216843 -19.293723 0 239500 -19.293723 -19.293723 0.0037198434 0.0040561707 0.0061824424 0.00092091704 -19.293723 0 239600 -19.293723 -19.293723 -0.00061873017 0.00061004505 -0.00070310721 -0.0017631283 -19.293723 0 239700 -19.293723 -19.293723 0.0020741889 0.00025339485 0.0021225183 0.0038466534 -19.293723 0 239800 -19.293723 -19.293723 0.00036215498 0.00070299888 -8.3873539e-05 0.00046733961 -19.293723 0 239900 -19.293723 -19.293723 6.2303635e-06 9.0089956e-06 1.5114512e-05 -5.4324173e-06 -19.293723 0 239989 -19.293723 -19.293723 7.0801049e-10 1.8554437e-07 -1.6796667e-07 -1.5453669e-08 -19.293723 0 Loop time of 6.67181 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2936557985 -19.2937230558 -19.2937230558 Force two-norm initial, final = 0.0710665 8.82472e-09 Force max component initial, final = 0.0424476 1.97154e-09 Final line search alpha, max atom move = 0.5 9.8577e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4582 | 6.4582 | 6.4582 | 0.0 | 96.80 Neigh | 0.00688 | 0.00688 | 0.00688 | 0.0 | 0.10 Comm | 0.051581 | 0.051581 | 0.051581 | 0.0 | 0.77 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0011749 | 0.0011749 | 0.0011749 | 0.0 | 0.02 Other | | 0.1538 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239989 -19.286996 -19.286996 7.9701657 1.6713888 0.41116229 21.827946 -19.286996 0 240000 -19.287241 -19.287241 -4.804598 -10.530813 -9.8896994 6.0067178 -19.287241 0 240100 -19.287318 -19.287318 0.063453463 0.028643193 0.11982033 0.041896867 -19.287318 0 240200 -19.287318 -19.287318 0.036126231 -0.013635839 0.073637219 0.048377313 -19.287318 0 240300 -19.287318 -19.287318 -0.0038316531 -0.0073102931 -0.00067070228 -0.003513964 -19.287318 0 240400 -19.287318 -19.287318 -0.00051123054 -0.00078080285 0.0010400148 -0.0017929036 -19.287318 0 240500 -19.287318 -19.287318 -6.1373371e-05 -2.5316436e-05 -5.9037694e-05 -9.9765984e-05 -19.287318 0 240526 -19.287318 -19.287318 -1.5167813e-06 -2.7925869e-06 -5.5139706e-06 3.7562136e-06 -19.287318 0 Loop time of 3.36182 on 1 procs for 537 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2869962301 -19.2873184437 -19.2873184437 Force two-norm initial, final = 0.0936995 3.56033e-08 Force max component initial, final = 0.0916819 2.31659e-08 Final line search alpha, max atom move = 1 2.31659e-08 Iterations, force evaluations = 537 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2268 | 3.2268 | 3.2268 | 0.0 | 95.98 Neigh | 0.032115 | 0.032115 | 0.032115 | 0.0 | 0.96 Comm | 0.027326 | 0.027326 | 0.027326 | 0.0 | 0.81 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.02 Other | | 0.07477 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240526 -19.280061 -19.280061 8.507951 -8.2213947 9.4111828 24.334065 -19.280061 0 240600 -19.280447 -19.280447 -0.65396146 -1.658206 0.076515732 -0.38019411 -19.280447 0 240700 -19.280453 -19.280453 0.072803903 0.20388481 -0.12095959 0.13548648 -19.280453 0 240800 -19.280453 -19.280453 0.018794183 -0.018833369 0.070261429 0.00495449 -19.280453 0 240900 -19.280454 -19.280454 -0.0060465701 -0.015375319 -0.0034300913 0.00066570004 -19.280454 0 241000 -19.280454 -19.280454 -0.00053205154 -0.0018930923 0.0060161995 -0.0057192618 -19.280454 0 241100 -19.280454 -19.280454 -6.2019226e-05 0.00015246095 0.00025924614 -0.00059776477 -19.280454 0 241200 -19.280454 -19.280454 -7.7750172e-05 0.00012015768 2.7665937e-05 -0.00038107413 -19.280454 0 241232 -19.280454 -19.280454 -2.5218108e-07 -4.7958552e-06 -9.9304749e-06 1.3969787e-05 -19.280454 0 Loop time of 4.42103 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2800612573 -19.2804541447 -19.2804541447 Force two-norm initial, final = 0.116604 4.07048e-07 Force max component initial, final = 0.102231 9.01072e-08 Final line search alpha, max atom move = 0.5 4.50536e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2573 | 4.2573 | 4.2573 | 0.0 | 96.30 Neigh | 0.028202 | 0.028202 | 0.028202 | 0.0 | 0.64 Comm | 0.035446 | 0.035446 | 0.035446 | 0.0 | 0.80 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.02 Other | | 0.09908 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241232 -19.271967 -19.271967 10.099662 -7.2854721 8.9219224 28.662535 -19.271967 0 241300 -19.272481 -19.272481 0.21722119 0.047383463 0.62064562 -0.016365497 -19.272481 0 241400 -19.272492 -19.272492 0.1738752 0.086237701 0.34120374 0.094184161 -19.272492 0 241500 -19.272493 -19.272493 -0.10560822 -0.32232171 0.050669803 -0.045172752 -19.272493 0 241600 -19.272494 -19.272494 -0.12276234 -0.10633385 -0.28601334 0.024060165 -19.272494 0 241700 -19.272494 -19.272494 -0.002448754 -0.014564222 -0.0027937732 0.010011734 -19.272494 0 241800 -19.272494 -19.272494 -0.02134094 -0.020112533 -0.021902479 -0.022007808 -19.272494 0 241900 -19.272494 -19.272494 -0.0073291831 -0.0072502695 -0.0084191616 -0.0063181183 -19.272494 0 242000 -19.272494 -19.272494 -6.4169215e-05 -2.7292787e-06 0.00013824237 -0.00032802074 -19.272494 0 242100 -19.272494 -19.272494 5.6361518e-06 9.611513e-06 1.3296135e-05 -5.9991925e-06 -19.272494 0 242200 -19.272494 -19.272494 1.4533897e-06 1.7020898e-06 1.3236533e-06 1.3344261e-06 -19.272494 0 242300 -19.272494 -19.272494 -3.1326713e-08 -1.0253955e-07 4.6701981e-08 -3.8142572e-08 -19.272494 0 242372 -19.272494 -19.272494 1.782946e-08 1.9243788e-08 -2.2945639e-10 3.4474049e-08 -19.272494 0 Loop time of 7.18021 on 1 procs for 1140 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2719667193 -19.2724944893 -19.2724944893 Force two-norm initial, final = 0.131845 1.66414e-10 Force max component initial, final = 0.120444 1.44856e-10 Final line search alpha, max atom move = 1 1.44856e-10 Iterations, force evaluations = 1140 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9327 | 6.9327 | 6.9327 | 0.0 | 96.55 Neigh | 0.031985 | 0.031985 | 0.031985 | 0.0 | 0.45 Comm | 0.054838 | 0.054838 | 0.054838 | 0.0 | 0.76 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0012562 | 0.0012562 | 0.0012562 | 0.0 | 0.02 Other | | 0.1591 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242372 -19.264125 -19.264125 10.040831 -6.2635149 7.7199932 28.666016 -19.264125 0 242400 -19.264596 -19.264596 -0.73488068 -0.52436408 -1.5649917 -0.11528625 -19.264596 0 242500 -19.264641 -19.264641 -0.036896119 -0.08302485 -0.075537267 0.047873761 -19.264641 0 242600 -19.264641 -19.264641 -0.046133206 0.018001462 0.048592387 -0.20499347 -19.264641 0 242700 -19.264642 -19.264642 -0.02893619 0.057167857 -0.04566628 -0.098310146 -19.264642 0 242800 -19.264642 -19.264642 0.0035893199 0.013765569 0.0018653709 -0.0048629803 -19.264642 0 242900 -19.264642 -19.264642 -0.0023897095 0.0092051306 -0.0020030375 -0.014371222 -19.264642 0 243000 -19.264642 -19.264642 -0.0034640513 -0.0020244332 -0.0024112714 -0.0059564492 -19.264642 0 243100 -19.264642 -19.264642 2.7391881e-05 3.6799387e-05 4.128608e-07 4.4963396e-05 -19.264642 0 243125 -19.264642 -19.264642 2.198145e-05 1.8252195e-05 3.3091287e-05 1.4600869e-05 -19.264642 0 Loop time of 4.64725 on 1 procs for 753 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.264125152 -19.2646418152 -19.2646418152 Force two-norm initial, final = 0.129566 3.81661e-07 Force max component initial, final = 0.120493 1.39125e-07 Final line search alpha, max atom move = 0.5 6.95624e-08 Iterations, force evaluations = 753 1503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4832 | 4.4832 | 4.4832 | 0.0 | 96.47 Neigh | 0.023784 | 0.023784 | 0.023784 | 0.0 | 0.51 Comm | 0.036055 | 0.036055 | 0.036055 | 0.0 | 0.78 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.02 Other | | 0.1031 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243125 -19.257232 -19.257232 8.9191863 -5.1873609 6.4384142 25.506506 -19.257232 0 243200 -19.257639 -19.257639 -0.52484282 -1.2845577 0.28276534 -0.57273608 -19.257639 0 243300 -19.257644 -19.257644 -0.0552036 0.031946096 -0.05953815 -0.13801875 -19.257644 0 243400 -19.257644 -19.257644 -0.0084357211 0.0015281789 0.0016036671 -0.028439009 -19.257644 0 243500 -19.257644 -19.257644 0.00039029229 0.0023852057 0.0015828807 -0.0027972095 -19.257644 0 243600 -19.257644 -19.257644 0.00026962141 0.00051372666 0.00079563976 -0.00050050221 -19.257644 0 243661 -19.257644 -19.257644 -3.2248152e-05 6.816962e-05 0.00021863449 -0.00038354856 -19.257644 0 Loop time of 3.45545 on 1 procs for 536 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2572323063 -19.2576437777 -19.2576437777 Force two-norm initial, final = 0.114554 2.01039e-06 Force max component initial, final = 0.107244 1.6126e-06 Final line search alpha, max atom move = 1 1.6126e-06 Iterations, force evaluations = 536 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3321 | 3.3321 | 3.3321 | 0.0 | 96.43 Neigh | 0.019872 | 0.019872 | 0.019872 | 0.0 | 0.58 Comm | 0.026472 | 0.026472 | 0.026472 | 0.0 | 0.77 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.00 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.02 Other | | 0.07633 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243661 -19.251646 -19.251646 7.4756507 -3.7543925 5.0912616 21.090083 -19.251646 0 243700 -19.251907 -19.251907 -0.43562227 -0.71167935 0.16938378 -0.76457125 -19.251907 0 243800 -19.251919 -19.251919 -0.2456172 -0.61955389 0.027432681 -0.1447304 -19.251919 0 243900 -19.251922 -19.251922 -0.087385497 -0.062323857 -0.19231317 -0.007519462 -19.251922 0 244000 -19.251923 -19.251923 0.015389287 0.24756023 -0.083189916 -0.11820246 -19.251923 0 244100 -19.251925 -19.251925 0.0014276992 0.0030677404 6.5602411e-05 0.0011497547 -19.251925 0 244200 -19.251925 -19.251925 0.00015049669 0.00036910779 -0.00014921495 0.00023159724 -19.251925 0 244298 -19.251925 -19.251925 0.00013865713 0.0002141704 6.1544158e-05 0.00014025684 -19.251925 0 Loop time of 4.15671 on 1 procs for 637 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2516462597 -19.2519247489 -19.2519247489 Force two-norm initial, final = 0.0940679 1.13053e-06 Force max component initial, final = 0.0886982 9.00987e-07 Final line search alpha, max atom move = 1 9.00987e-07 Iterations, force evaluations = 637 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0037 | 4.0037 | 4.0037 | 0.0 | 96.32 Neigh | 0.027904 | 0.027904 | 0.027904 | 0.0 | 0.67 Comm | 0.032442 | 0.032442 | 0.032442 | 0.0 | 0.78 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.02 Other | | 0.09178 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43610 ave 43610 max 43610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43610 Ave neighs/atom = 375.948 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244298 -19.247558 -19.247558 5.4304882 -2.7545148 3.6216773 15.424302 -19.247558 0 244300 -19.247567 -19.247567 -0.31847929 0.55834761 0.3506293 -1.8644148 -19.247567 0 244400 -19.247708 -19.247708 -0.040852915 0.047772899 0.17733326 -0.34766491 -19.247708 0 244500 -19.247709 -19.247709 -0.17912339 -0.37585667 -0.09498197 -0.066531516 -19.247709 0 244600 -19.247709 -19.247709 0.015007821 0.019814258 0.06735873 -0.042149526 -19.247709 0 244700 -19.24771 -19.24771 -0.010991321 -0.019923368 -0.0012811873 -0.011769407 -19.24771 0 244800 -19.24771 -19.24771 0.00040966501 0.00067475181 1.0794113e-06 0.0005531638 -19.24771 0 244900 -19.24771 -19.24771 -0.00010426656 -0.00024806993 0.00011598279 -0.00018071254 -19.24771 0 245000 -19.24771 -19.24771 4.4000762e-06 2.0428662e-06 -1.0698603e-05 2.1855966e-05 -19.24771 0 245100 -19.24771 -19.24771 1.0860311e-06 1.3866527e-06 8.2124622e-07 1.0501946e-06 -19.24771 0 245195 -19.24771 -19.24771 -1.8697609e-06 7.8400608e-08 -5.1855674e-06 -5.0211573e-07 -19.24771 0 Loop time of 5.63729 on 1 procs for 897 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2475580914 -19.2477096174 -19.2477096174 Force two-norm initial, final = 0.068723 2.20021e-08 Force max component initial, final = 0.0648845 2.18171e-08 Final line search alpha, max atom move = 1 2.18171e-08 Iterations, force evaluations = 897 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4458 | 5.4458 | 5.4458 | 0.0 | 96.60 Neigh | 0.021113 | 0.021113 | 0.021113 | 0.0 | 0.37 Comm | 0.043401 | 0.043401 | 0.043401 | 0.0 | 0.77 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.02 Other | | 0.1258 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43650 ave 43650 max 43650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43650 Ave neighs/atom = 376.293 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245195 -19.245041 -19.245041 3.2630239 -1.7986175 2.1045651 9.4831242 -19.245041 0 245200 -19.245076 -19.245076 -9.5893791 -11.0236 -8.9073169 -8.8372205 -19.245076 0 245300 -19.245099 -19.245099 -0.016642215 -0.11261846 0.061623608 0.0010682108 -19.245099 0 245400 -19.245099 -19.245099 0.027148556 0.036410097 0.065694689 -0.020659118 -19.245099 0 245500 -19.245099 -19.245099 -0.011332585 -3.2337441e-05 -0.0054078569 -0.028557562 -19.245099 0 245600 -19.245099 -19.245099 -0.0052940667 -0.0093558639 -0.00027535806 -0.0062509782 -19.245099 0 245700 -19.245099 -19.245099 0.0074824834 0.0082648859 0.010358016 0.0038245486 -19.245099 0 245800 -19.245099 -19.245099 -0.0012826431 -0.0026027453 -0.0027880024 0.0015428184 -19.245099 0 245900 -19.245099 -19.245099 -0.00065557365 -0.00060967669 -0.0006967374 -0.00066030685 -19.245099 0 245911 -19.245099 -19.245099 -1.220572e-05 3.8529966e-05 2.9508131e-05 -0.00010465526 -19.245099 0 Loop time of 4.49219 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2450408161 -19.2450989848 -19.2450989848 Force two-norm initial, final = 0.0422235 1.97281e-06 Force max component initial, final = 0.0398989 4.40318e-07 Final line search alpha, max atom move = 0.5 2.20159e-07 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.35 | 4.35 | 4.35 | 0.0 | 96.83 Neigh | 0.0063515 | 0.0063515 | 0.0063515 | 0.0 | 0.14 Comm | 0.034099 | 0.034099 | 0.034099 | 0.0 | 0.76 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.02 Other | | 0.1008 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43634 ave 43634 max 43634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43634 Ave neighs/atom = 376.155 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245911 -19.244131 -19.244131 1.1783534 -0.73280858 0.77352666 3.4943421 -19.244131 0 246000 -19.244139 -19.244139 0.063467745 0.044336518 0.030456042 0.11561068 -19.244139 0 246100 -19.244139 -19.244139 0.034366966 0.055136086 0.06493633 -0.016971519 -19.244139 0 246200 -19.244139 -19.244139 0.054248982 0.04198672 0.016550565 0.10420966 -19.244139 0 246300 -19.244139 -19.244139 -0.0019811191 -0.0051130073 -0.0028723795 0.0020420296 -19.244139 0 246400 -19.244139 -19.244139 -0.0079656894 -0.0094806423 -0.0040144194 -0.010402006 -19.244139 0 246500 -19.244139 -19.244139 -2.7217687e-05 0.00044879012 -6.8800847e-05 -0.00046164233 -19.244139 0 246600 -19.244139 -19.244139 0.00086205869 0.0008491217 0.0013579092 0.00037914517 -19.244139 0 246626 -19.244139 -19.244139 1.0913611e-07 1.5544874e-06 4.966616e-07 -1.7237406e-06 -19.244139 0 Loop time of 4.44116 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2441313876 -19.2441394438 -19.2441394438 Force two-norm initial, final = 0.0156147 9.23784e-08 Force max component initial, final = 0.0147035 2.6449e-08 Final line search alpha, max atom move = 1 2.6449e-08 Iterations, force evaluations = 715 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.301 | 4.301 | 4.301 | 0.0 | 96.84 Neigh | 0.0055928 | 0.0055928 | 0.0055928 | 0.0 | 0.13 Comm | 0.033598 | 0.033598 | 0.033598 | 0.0 | 0.76 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.02 Other | | 0.1 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43674 ave 43674 max 43674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43674 Ave neighs/atom = 376.5 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246626 -19.244826 -19.244826 -0.83546786 0.43074724 -0.52384837 -2.4133025 -19.244826 0 246700 -19.24483 -19.24483 0.0094160212 0.028798016 -0.016136872 0.01558692 -19.24483 0 246800 -19.24483 -19.24483 0.00099339839 0.0010449113 0.0068213634 -0.0048860796 -19.24483 0 246900 -19.24483 -19.24483 -0.0033381723 -0.010610367 0.0036705288 -0.0030746791 -19.24483 0 247000 -19.24483 -19.24483 0.0051468991 0.0096940821 -0.0010642591 0.0068108741 -19.24483 0 247100 -19.24483 -19.24483 -2.9377825e-05 -0.00026859937 -8.7305764e-05 0.00026777166 -19.24483 0 247200 -19.24483 -19.24483 -2.1175511e-06 -1.0204258e-05 4.7738812e-06 -9.2227639e-07 -19.24483 0 247206 -19.24483 -19.24483 9.3753183e-07 2.1984647e-06 -9.8628504e-07 1.6004158e-06 -19.24483 0 Loop time of 3.60485 on 1 procs for 580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2448261408 -19.2448299654 -19.2448299654 Force two-norm initial, final = 0.0107116 1.57163e-08 Force max component initial, final = 0.0101551 9.25075e-09 Final line search alpha, max atom move = 1 9.25075e-09 Iterations, force evaluations = 580 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4937 | 3.4937 | 3.4937 | 0.0 | 96.92 Neigh | 0.0021238 | 0.0021238 | 0.0021238 | 0.0 | 0.06 Comm | 0.027222 | 0.027222 | 0.027222 | 0.0 | 0.76 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.02 Other | | 0.08102 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43690 ave 43690 max 43690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43690 Ave neighs/atom = 376.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247206 -19.247135 -19.247135 -2.6415389 1.6784541 -1.5632101 -8.0398606 -19.247135 0 247300 -19.247179 -19.247179 0.11274697 -0.041963375 0.28164349 0.098560783 -19.247179 0 247400 -19.247179 -19.247179 0.0025260812 -0.011207329 -0.0065428885 0.025328461 -19.247179 0 247500 -19.247179 -19.247179 -0.014073141 -0.016505498 0.0011551191 -0.026869044 -19.247179 0 247600 -19.247179 -19.247179 0.0031414258 0.0032083588 0.0058394172 0.00037650132 -19.247179 0 247700 -19.247179 -19.247179 0.0012300876 -0.0014226358 0.0018906845 0.0032222141 -19.247179 0 247800 -19.247179 -19.247179 -0.00089071684 -0.00095429396 -0.0015030062 -0.00021485036 -19.247179 0 247823 -19.247179 -19.247179 -0.0013957484 -0.0011424372 -0.0023440007 -0.00070080726 -19.247179 0 Loop time of 3.98054 on 1 procs for 617 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2471352119 -19.2471794872 -19.2471794872 Force two-norm initial, final = 0.0357396 1.14381e-05 Force max component initial, final = 0.0338305 9.86235e-06 Final line search alpha, max atom move = 1 9.86235e-06 Iterations, force evaluations = 617 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8485 | 3.8485 | 3.8485 | 0.0 | 96.68 Neigh | 0.011626 | 0.011626 | 0.011626 | 0.0 | 0.29 Comm | 0.03038 | 0.03038 | 0.03038 | 0.0 | 0.76 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.02 Other | | 0.08924 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43698 ave 43698 max 43698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43698 Ave neighs/atom = 376.707 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247823 -19.251029 -19.251029 -4.6768701 2.5974266 -3.0979528 -13.530084 -19.251029 0 247900 -19.251153 -19.251153 0.091549099 0.083457079 0.090124151 0.10106607 -19.251153 0 248000 -19.251155 -19.251155 -0.011469559 -0.023783431 -0.012214989 0.0015897427 -19.251155 0 248100 -19.251155 -19.251155 -0.057640483 -0.092800269 -0.079419338 -0.00070184111 -19.251155 0 248200 -19.251155 -19.251155 0.00056907058 -0.00072625985 0.00038670783 0.0020467638 -19.251155 0 248300 -19.251155 -19.251155 0.00073834072 0.0014628142 0.0012089926 -0.00045678471 -19.251155 0 248400 -19.251155 -19.251155 -6.2746814e-06 -8.1075701e-05 -0.00011879978 0.00018105143 -19.251155 0 248500 -19.251155 -19.251155 5.631761e-05 3.5495825e-06 -3.8848526e-05 0.00020425177 -19.251155 0 248529 -19.251155 -19.251155 -5.1901823e-07 -2.7522559e-05 2.8768557e-05 -2.8030523e-06 -19.251155 0 Loop time of 4.46414 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2510286805 -19.2511545834 -19.2511545834 Force two-norm initial, final = 0.0603429 5.52289e-07 Force max component initial, final = 0.0569273 1.21026e-07 Final line search alpha, max atom move = 0.5 6.0513e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3143 | 4.3143 | 4.3143 | 0.0 | 96.64 Neigh | 0.016305 | 0.016305 | 0.016305 | 0.0 | 0.37 Comm | 0.033749 | 0.033749 | 0.033749 | 0.0 | 0.76 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.02 Other | | 0.09881 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43666 ave 43666 max 43666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43666 Ave neighs/atom = 376.431 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248529 -19.256412 -19.256412 -6.528068 3.4386882 -4.4621131 -18.560779 -19.256412 0 248600 -19.256644 -19.256644 -0.087395705 -0.073275919 -0.35525283 0.16634163 -19.256644 0 248700 -19.25665 -19.25665 -0.17289577 -0.67875592 -0.1120917 0.27216031 -19.25665 0 248800 -19.256651 -19.256651 -0.090645156 0.10307961 -0.34644326 -0.028571815 -19.256651 0 248900 -19.256652 -19.256652 -0.022061816 -0.031205587 -0.0099660388 -0.025013823 -19.256652 0 249000 -19.256652 -19.256652 -0.0024191828 -0.0026328619 -0.0040915308 -0.00053315558 -19.256652 0 249100 -19.256652 -19.256652 -0.0014822744 -0.0027612132 -0.00095893866 -0.00072667147 -19.256652 0 249200 -19.256652 -19.256652 -0.00020681028 -0.00023110723 -9.932805e-05 -0.00028999557 -19.256652 0 249300 -19.256652 -19.256652 0.00018620171 0.0002398296 0.00013868842 0.00018008709 -19.256652 0 249379 -19.256652 -19.256652 -0.0003457886 -0.00026856766 -0.00038233556 -0.00038646257 -19.256652 0 Loop time of 5.27947 on 1 procs for 850 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2564122851 -19.2566517981 -19.2566517981 Force two-norm initial, final = 0.0828649 2.60307e-06 Force max component initial, final = 0.0780816 1.62581e-06 Final line search alpha, max atom move = 1 1.62581e-06 Iterations, force evaluations = 850 1699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0943 | 5.0943 | 5.0943 | 0.0 | 96.49 Neigh | 0.025999 | 0.025999 | 0.025999 | 0.0 | 0.49 Comm | 0.040904 | 0.040904 | 0.040904 | 0.0 | 0.77 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.02 Other | | 0.1172 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249379 -19.263112 -19.263112 -7.8354545 4.434745 -5.5019981 -22.43911 -19.263112 0 249400 -19.263427 -19.263427 0.4827611 0.81821906 0.058863865 0.57120036 -19.263427 0 249500 -19.263474 -19.263474 -0.020220746 -0.005525588 -0.027019018 -0.028117632 -19.263474 0 249600 -19.263474 -19.263474 0.041707048 0.069693698 0.034562733 0.020864713 -19.263474 0 249700 -19.263474 -19.263474 -0.0020635044 -0.0021118107 -0.0015303479 -0.0025483545 -19.263474 0 249800 -19.263474 -19.263474 0.0024277498 -0.0001050155 0.0013203476 0.0060679172 -19.263474 0 249900 -19.263474 -19.263474 4.0713807e-05 8.1458037e-05 6.6525564e-05 -2.5842181e-05 -19.263474 0 250000 -19.263474 -19.263474 -1.2915616e-06 3.033336e-06 1.4723617e-06 -8.3803824e-06 -19.263474 0 250091 -19.263474 -19.263474 -1.195058e-08 -1.2668495e-08 -1.0493014e-08 -1.269023e-08 -19.263474 0 Loop time of 4.54206 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2631124046 -19.2634740634 -19.2634740634 Force two-norm initial, final = 0.100515 4.03183e-10 Force max component initial, final = 0.0943765 8.81451e-11 Final line search alpha, max atom move = 0.5 4.40726e-11 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3743 | 4.3743 | 4.3743 | 0.0 | 96.31 Neigh | 0.03037 | 0.03037 | 0.03037 | 0.0 | 0.67 Comm | 0.035311 | 0.035311 | 0.035311 | 0.0 | 0.78 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.02 Other | | 0.1011 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43546 ave 43546 max 43546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43546 Ave neighs/atom = 375.397 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250091 -19.270789 -19.270789 -8.9376105 5.2155203 -6.7387002 -25.289652 -19.270789 0 250100 -19.271098 -19.271098 -0.80344573 -0.58707171 -0.5960458 -1.2272197 -19.271098 0 250200 -19.271253 -19.271253 -0.034353071 0.012438451 -0.071495826 -0.044001837 -19.271253 0 250300 -19.271255 -19.271255 -0.028597735 -0.037991049 -0.059214694 0.011412539 -19.271255 0 250400 -19.271255 -19.271255 0.016772519 0.036416736 -0.0061436772 0.020044496 -19.271255 0 250500 -19.271255 -19.271255 -0.0046480081 -0.0049162479 0.0060018703 -0.015029647 -19.271255 0 250600 -19.271255 -19.271255 -5.8216331e-05 -0.0030208574 0.0035633092 -0.00071710082 -19.271255 0 250700 -19.271255 -19.271255 8.459013e-05 -0.0002648205 0.0002687441 0.00024984679 -19.271255 0 250797 -19.271255 -19.271255 -1.0887843e-08 -2.1182738e-08 9.4799858e-08 -1.0628065e-07 -19.271255 0 Loop time of 4.42096 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2707889316 -19.2712549792 -19.2712549792 Force two-norm initial, final = 0.113977 2.83618e-08 Force max component initial, final = 0.106338 5.60875e-09 Final line search alpha, max atom move = 0.5 2.80438e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2414 | 4.2414 | 4.2414 | 0.0 | 95.94 Neigh | 0.04383 | 0.04383 | 0.04383 | 0.0 | 0.99 Comm | 0.036026 | 0.036026 | 0.036026 | 0.0 | 0.81 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.02 Other | | 0.09881 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43570 ave 43570 max 43570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43570 Ave neighs/atom = 375.603 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250797 -19.278818 -19.278818 -8.8332512 6.4481886 -7.6317531 -25.316189 -19.278818 0 250800 -19.27885 -19.27885 2.2990806 -6.5722783 5.0147226 8.4547975 -19.27885 0 250900 -19.279309 -19.279309 -0.16593267 -0.27995071 -0.081551446 -0.13629585 -19.279309 0 251000 -19.279309 -19.279309 -0.063119649 -0.089025321 -0.050239663 -0.050093963 -19.279309 0 251100 -19.279309 -19.279309 -0.0082474515 -0.029233986 0.0074144228 -0.0029227912 -19.279309 0 251200 -19.279309 -19.279309 0.0012005319 0.0017499312 -0.0051720792 0.0070237438 -19.279309 0 251300 -19.279309 -19.279309 3.4950102e-05 -8.2668836e-05 5.5972896e-05 0.00013154625 -19.279309 0 251400 -19.279309 -19.279309 6.3301301e-06 -2.426726e-05 -7.5678603e-05 0.00011893625 -19.279309 0 251500 -19.279309 -19.279309 4.1276658e-08 -3.2710951e-09 4.8877903e-08 7.8223165e-08 -19.279309 0 251503 -19.279309 -19.279309 2.8335049e-09 2.4358655e-10 7.1824501e-09 1.074478e-09 -19.279309 0 Loop time of 4.40886 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2788182862 -19.2793093381 -19.2793093381 Force two-norm initial, final = 0.116236 1.37235e-09 Force max component initial, final = 0.106418 2.95255e-10 Final line search alpha, max atom move = 0.5 1.47628e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2443 | 4.2443 | 4.2443 | 0.0 | 96.27 Neigh | 0.029909 | 0.029909 | 0.029909 | 0.0 | 0.68 Comm | 0.035028 | 0.035028 | 0.035028 | 0.0 | 0.79 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.02 Other | | 0.09861 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43569 ave 43569 max 43569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43569 Ave neighs/atom = 375.595 Neighbor list builds = 33 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251503 -19.286116 -19.286116 -7.9442573 7.3891976 -8.3275248 -22.894445 -19.286116 0 251600 -19.286507 -19.286507 0.11395381 0.37538398 0.10120813 -0.13473069 -19.286507 0 251700 -19.286511 -19.286511 -0.20178211 -0.41262179 -0.23857036 0.045845809 -19.286511 0 251800 -19.286512 -19.286512 -0.027343213 0.050114327 0.084112777 -0.21625674 -19.286512 0 251900 -19.286513 -19.286513 -0.036861897 -0.1085169 -0.0065644811 0.0044956932 -19.286513 0 252000 -19.286513 -19.286513 0.0039260293 -0.0283314 -0.023831234 0.063940722 -19.286513 0 252100 -19.286513 -19.286513 0.0091541091 -0.010166257 0.015257363 0.022371222 -19.286513 0 252200 -19.286513 -19.286513 -0.0064439163 -0.013320369 -0.014762371 0.0087509902 -19.286513 0 252300 -19.286513 -19.286513 0.00016077447 -0.0011397151 -0.002651481 0.0042735195 -19.286513 0 252400 -19.286513 -19.286513 0.00031851508 0.0014920834 0.00086246712 -0.0013990053 -19.286513 0 252500 -19.286513 -19.286513 0.00059088792 0.00021326723 0.0013770039 0.00018239266 -19.286513 0 252536 -19.286513 -19.286513 7.1948969e-05 0.00069361086 -0.00086711342 0.00038934946 -19.286513 0 Loop time of 6.45988 on 1 procs for 1033 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2861161792 -19.2865134975 -19.2865134975 Force two-norm initial, final = 0.10857 6.05907e-06 Force max component initial, final = 0.0962105 3.64349e-06 Final line search alpha, max atom move = 1 3.64349e-06 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2309 | 6.2309 | 6.2309 | 0.0 | 96.46 Neigh | 0.032015 | 0.032015 | 0.032015 | 0.0 | 0.50 Comm | 0.05069 | 0.05069 | 0.05069 | 0.0 | 0.78 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.001142 | 0.001142 | 0.001142 | 0.0 | 0.02 Other | | 0.1448 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43582 ave 43582 max 43582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43582 Ave neighs/atom = 375.707 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252536 -19.29113 -19.29113 -5.3531608 8.0621449 -8.6226808 -15.498946 -19.29113 0 252600 -19.291303 -19.291303 -0.17850689 -0.12270946 0.070011107 -0.48282231 -19.291303 0 252700 -19.291315 -19.291315 0.25034326 0.37061983 0.2726538 0.10775613 -19.291315 0 252800 -19.291316 -19.291316 -0.044146075 -0.10148319 -0.070087339 0.0391323 -19.291316 0 252900 -19.291316 -19.291316 -0.0085672051 -0.01679998 -0.00092832024 -0.0079733149 -19.291316 0 253000 -19.291316 -19.291316 0.0014955959 0.011708593 -0.0032405131 -0.0039812923 -19.291316 0 253100 -19.291316 -19.291316 -0.00033374059 0.00028055351 -0.00042105038 -0.00086072489 -19.291316 0 253148 -19.291316 -19.291316 0.0011203058 0.0011333102 0.0009470199 0.0012805874 -19.291316 0 Loop time of 3.83832 on 1 procs for 612 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2911303763 -19.2913158117 -19.2913158117 Force two-norm initial, final = 0.0828187 8.21663e-06 Force max component initial, final = 0.0651159 5.38043e-06 Final line search alpha, max atom move = 1 5.38043e-06 Iterations, force evaluations = 612 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6738 | 3.6738 | 3.6738 | 0.0 | 95.71 Neigh | 0.045559 | 0.045559 | 0.045559 | 0.0 | 1.19 Comm | 0.031879 | 0.031879 | 0.031879 | 0.0 | 0.83 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.00 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.02 Other | | 0.08626 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43630 ave 43630 max 43630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43630 Ave neighs/atom = 376.121 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253148 -19.292029 -19.292029 -0.71342853 8.5760244 -8.0504534 -2.6658566 -19.292029 0 253200 -19.29204 -19.29204 0.0079057196 -0.044721944 0.028042217 0.040396885 -19.29204 0 253300 -19.29204 -19.29204 0.02154534 0.024040879 0.0008127989 0.039782342 -19.29204 0 253400 -19.29204 -19.29204 0.002585227 0.0052098537 -0.0088020268 0.011347854 -19.29204 0 253500 -19.29204 -19.29204 0.0026374559 0.0046096224 0.00030582181 0.0029969234 -19.29204 0 253600 -19.29204 -19.29204 -0.00097769139 0.00037637843 0.0017787179 -0.0050881705 -19.29204 0 253700 -19.29204 -19.29204 3.8438363e-06 0.00084704725 0.00074009601 -0.0015756117 -19.29204 0 253716 -19.29204 -19.29204 -0.00018159916 -7.4726106e-05 -5.9763658e-05 -0.00041030773 -19.29204 0 Loop time of 3.50153 on 1 procs for 568 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2920288116 -19.2920403971 -19.2920403971 Force two-norm initial, final = 0.0507105 1.90327e-06 Force max component initial, final = 0.0360248 1.72358e-06 Final line search alpha, max atom move = 1 1.72358e-06 Iterations, force evaluations = 568 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3908 | 3.3908 | 3.3908 | 0.0 | 96.84 Neigh | 0.004205 | 0.004205 | 0.004205 | 0.0 | 0.12 Comm | 0.026845 | 0.026845 | 0.026845 | 0.0 | 0.77 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.02 Other | | 0.07892 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43590 ave 43590 max 43590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43590 Ave neighs/atom = 375.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253716 -19.287512 -19.287512 5.3801036 8.3053106 -6.6809191 14.515919 -19.287512 0 253800 -19.287657 -19.287657 -0.23091961 -0.17410521 -0.20617222 -0.3124814 -19.287657 0 253900 -19.287659 -19.287659 -0.10188242 -0.12944878 0.091310012 -0.26750849 -19.287659 0 254000 -19.287659 -19.287659 0.030744464 0.027800292 0.11911021 -0.054677116 -19.287659 0 254100 -19.28766 -19.28766 0.044309909 0.14281797 -0.05998529 0.050097043 -19.28766 0 254200 -19.28766 -19.28766 -0.001050087 -0.0045463892 0.01166001 -0.010263882 -19.28766 0 254300 -19.28766 -19.28766 -0.020271648 -0.033366067 -0.0085386387 -0.018910239 -19.28766 0 254400 -19.28766 -19.28766 -0.0013831146 -0.0018783415 -0.00062756226 -0.00164344 -19.28766 0 254500 -19.28766 -19.28766 0.00015804563 -4.8970181e-06 0.00034959266 0.00012944126 -19.28766 0 254600 -19.28766 -19.28766 0.00021326101 0.00050996298 3.2978624e-05 9.6841427e-05 -19.28766 0 254700 -19.28766 -19.28766 5.1823191e-06 -1.6124349e-06 1.3726907e-05 3.4324848e-06 -19.28766 0 254773 -19.28766 -19.28766 1.1991113e-09 -4.0502019e-10 -1.7566324e-09 5.7589865e-09 -19.28766 0 Loop time of 6.5037 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.287512156 -19.2876602291 -19.2876602291 Force two-norm initial, final = 0.0765756 4.98895e-10 Force max component initial, final = 0.0609748 1.14927e-10 Final line search alpha, max atom move = 0.5 5.74637e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2917 | 6.2917 | 6.2917 | 0.0 | 96.74 Neigh | 0.012339 | 0.012339 | 0.012339 | 0.0 | 0.19 Comm | 0.050196 | 0.050196 | 0.050196 | 0.0 | 0.77 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0011604 | 0.0011604 | 0.0011604 | 0.0 | 0.02 Other | | 0.1481 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43622 ave 43622 max 43622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43622 Ave neighs/atom = 376.052 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254773 -19.277771 -19.277771 11.608247 7.0971289 -4.7656398 32.493251 -19.277771 0 254800 -19.278372 -19.278372 -0.37079789 -3.4697896 -0.18024569 2.5376417 -19.278372 0 254900 -19.278454 -19.278454 -0.16909656 -0.73626207 0.39986154 -0.17088915 -19.278454 0 255000 -19.278456 -19.278456 0.0040512684 0.0067013608 0.0035503265 0.0019021178 -19.278456 0 255100 -19.278456 -19.278456 0.00018955679 -0.014474183 -0.01201021 0.027053063 -19.278456 0 255200 -19.278456 -19.278456 0.00022051422 0.0010535577 -0.0019870576 0.0015950426 -19.278456 0 255300 -19.278456 -19.278456 -0.001218227 -0.0018329781 -0.00081167752 -0.0010100254 -19.278456 0 255400 -19.278456 -19.278456 -3.1464644e-05 0.00032974699 -8.8802129e-05 -0.00033533879 -19.278456 0 255479 -19.278456 -19.278456 -4.5296192e-07 -3.9524619e-07 -6.161822e-07 -3.4745737e-07 -19.278456 0 Loop time of 4.52493 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2777710197 -19.2784555768 -19.2784555768 Force two-norm initial, final = 0.143619 1.03203e-07 Force max component initial, final = 0.13651 1.9631e-08 Final line search alpha, max atom move = 0.5 9.81548e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3413 | 4.3413 | 4.3413 | 0.0 | 95.94 Neigh | 0.043823 | 0.043823 | 0.043823 | 0.0 | 0.97 Comm | 0.036993 | 0.036993 | 0.036993 | 0.0 | 0.82 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.02 Other | | 0.1018 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43566 ave 43566 max 43566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43566 Ave neighs/atom = 375.569 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255479 -19.264536 -19.264536 16.59096 5.346995 -2.757804 47.183688 -19.264536 0 255500 -19.2657 -19.2657 7.6281293 16.262005 -1.4172572 8.0396402 -19.2657 0 255600 -19.265879 -19.265879 -1.2801733 -1.9465957 -0.057699463 -1.8362248 -19.265879 0 255700 -19.265886 -19.265886 -0.057183975 0.18709517 -0.01355748 -0.34508961 -19.265886 0 255800 -19.265887 -19.265887 -0.019555818 -0.019783283 0.091510056 -0.13039423 -19.265887 0 255900 -19.265887 -19.265887 -0.18099382 -0.17323484 -0.19006456 -0.17968206 -19.265887 0 256000 -19.265887 -19.265887 -0.00026112797 -0.0040136515 -0.00081498676 0.0040452543 -19.265887 0 256100 -19.265887 -19.265887 0.00090786683 -0.006342749 0.020006286 -0.010939937 -19.265887 0 256200 -19.265887 -19.265887 -0.0011660527 -0.0017836039 -0.0018464216 0.00013186749 -19.265887 0 256300 -19.265887 -19.265887 0.0029510802 0.0026069097 0.0025515731 0.0036947578 -19.265887 0 256400 -19.265887 -19.265887 -0.00085259843 -0.00027663182 -0.00019924127 -0.0020819222 -19.265887 0 256500 -19.265887 -19.265887 -0.00011798934 -0.00062922842 -0.0006905097 0.00096577009 -19.265887 0 256600 -19.265887 -19.265887 8.2454392e-05 0.00014150489 -1.6946198e-05 0.00012280448 -19.265887 0 256700 -19.265887 -19.265887 8.3199552e-06 4.9148008e-06 9.6162107e-06 1.0428854e-05 -19.265887 0 256800 -19.265887 -19.265887 4.9435642e-06 -2.5197145e-07 1.0892496e-05 4.1901676e-06 -19.265887 0 256887 -19.265887 -19.265887 4.4098153e-10 6.2004974e-08 1.0488215e-07 -1.6556418e-07 -19.265887 0 Loop time of 8.88217 on 1 procs for 1408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.264536117 -19.2658874618 -19.2658874618 Force two-norm initial, final = 0.203444 2.2617e-09 Force max component initial, final = 0.19829 6.9572e-10 Final line search alpha, max atom move = 0.5 3.4786e-10 Iterations, force evaluations = 1408 2814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5343 | 8.5343 | 8.5343 | 0.0 | 96.08 Neigh | 0.072024 | 0.072024 | 0.072024 | 0.0 | 0.81 Comm | 0.072287 | 0.072287 | 0.072287 | 0.0 | 0.81 Output | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.00 Modify | 0.0015759 | 0.0015759 | 0.0015759 | 0.0 | 0.02 Other | | 0.2016 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43514 ave 43514 max 43514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43514 Ave neighs/atom = 375.121 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256887 -19.249963 -19.249963 18.856161 2.8031588 -1.289411 55.054735 -19.249963 0 256900 -19.251394 -19.251394 -1.244848 -0.83771084 -1.4872747 -1.4095585 -19.251394 0 257000 -19.251735 -19.251735 0.09013214 0.15609983 -0.0079627658 0.12225936 -19.251735 0 257100 -19.251737 -19.251737 -0.0078971191 -0.025228778 0.019595879 -0.018058459 -19.251737 0 257200 -19.251737 -19.251737 -0.04416425 -0.11875123 0.046101734 -0.059843256 -19.251737 0 257300 -19.251737 -19.251737 0.013146955 0.020178364 -0.015831097 0.035093596 -19.251737 0 257400 -19.251737 -19.251737 0.00033481004 0.0040498257 -0.0015540926 -0.001491303 -19.251737 0 257500 -19.251737 -19.251737 -0.0014113743 0.0093606202 -0.008424254 -0.005170489 -19.251737 0 257600 -19.251737 -19.251737 0.0035840789 0.0040952883 0.004716712 0.0019402364 -19.251737 0 257700 -19.251737 -19.251737 -0.0010726586 -0.00072483808 -0.00026810694 -0.0022250307 -19.251737 0 257800 -19.251737 -19.251737 -8.061634e-07 -3.2862095e-05 -2.0595721e-05 5.1039325e-05 -19.251737 0 257900 -19.251737 -19.251737 1.2150626e-06 2.437985e-06 2.1578667e-06 -9.5066394e-07 -19.251737 0 257942 -19.251737 -19.251737 -3.9535602e-07 -6.5246623e-07 -6.9139071e-07 1.5778887e-07 -19.251737 0 Loop time of 6.67627 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.24996274 -19.2517370374 -19.2517370374 Force two-norm initial, final = 0.235948 6.20003e-09 Force max component initial, final = 0.231475 2.9084e-09 Final line search alpha, max atom move = 0.5 1.4542e-09 Iterations, force evaluations = 1055 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4064 | 6.4064 | 6.4064 | 0.0 | 95.96 Neigh | 0.061357 | 0.061357 | 0.061357 | 0.0 | 0.92 Comm | 0.055298 | 0.055298 | 0.055298 | 0.0 | 0.83 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0011969 | 0.0011969 | 0.0011969 | 0.0 | 0.02 Other | | 0.1518 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 Neighbor list builds = 66 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257942 -19.235618 -19.235618 19.18206 0.59822125 -0.41493194 57.36289 -19.235618 0 258000 -19.237423 -19.237423 -0.45514286 -0.5206901 -0.49439324 -0.35034524 -19.237423 0 258100 -19.237485 -19.237485 -0.030940011 -0.023586041 0.051442714 -0.12067671 -19.237485 0 258200 -19.23749 -19.23749 -0.20926448 -0.0033018787 -0.18089072 -0.44360085 -19.23749 0 258300 -19.23749 -19.23749 0.21145812 0.34125675 0.1737699 0.1193477 -19.23749 0 258400 -19.23749 -19.23749 0.00026589876 0.0052744883 0.0088429186 -0.013319711 -19.23749 0 258500 -19.23749 -19.23749 0.0005851898 8.2276119e-05 0.00095393438 0.00071935891 -19.23749 0 258600 -19.23749 -19.23749 -1.1403441e-06 -4.235102e-06 5.5194939e-07 2.6212048e-07 -19.23749 0 258648 -19.23749 -19.23749 -2.8076102e-10 -2.7553778e-09 7.8716362e-09 -5.9585414e-09 -19.23749 0 Loop time of 4.41227 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2356180929 -19.2374903096 -19.2374903096 Force two-norm initial, final = 0.245493 1.87809e-09 Force max component initial, final = 0.241309 4.94908e-10 Final line search alpha, max atom move = 0.5 2.47454e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2077 | 4.2077 | 4.2077 | 0.0 | 95.36 Neigh | 0.064774 | 0.064774 | 0.064774 | 0.0 | 1.47 Comm | 0.038298 | 0.038298 | 0.038298 | 0.0 | 0.87 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.00 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.02 Other | | 0.1005 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 Neighbor list builds = 73 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258648 -19.222371 -19.222371 18.212945 -0.92060496 0.17473744 55.384702 -19.222371 0 258700 -19.223994 -19.223994 -0.17773956 -0.66122363 -0.46308118 0.59108613 -19.223994 0 258800 -19.224093 -19.224093 0.00053992246 0.07738184 -0.19476482 0.11900274 -19.224093 0 258900 -19.224094 -19.224094 0.0085241143 0.00030084872 -0.022717662 0.047989156 -19.224094 0 259000 -19.224094 -19.224094 0.0058275318 0.017742539 0.010478346 -0.01073829 -19.224094 0 259100 -19.224094 -19.224094 4.191976e-06 -5.6513169e-06 2.5051519e-06 1.5722093e-05 -19.224094 0 259200 -19.224094 -19.224094 -1.1588594e-06 -3.7938994e-06 -2.1762904e-06 2.4936116e-06 -19.224094 0 259300 -19.224094 -19.224094 -1.2061171e-09 -4.8840922e-09 6.9971637e-10 5.6602443e-10 -19.224094 0 259381 -19.224094 -19.224094 8.7580818e-12 -7.8697931e-12 6.0364667e-11 -2.6220628e-11 -19.224094 0 Loop time of 4.74671 on 1 procs for 733 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2223706378 -19.224094011 -19.224094011 Force two-norm initial, final = 0.237058 1.12201e-12 Force max component initial, final = 0.233119 2.54209e-13 Final line search alpha, max atom move = 0.5 1.27104e-13 Iterations, force evaluations = 733 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5393 | 4.5393 | 4.5393 | 0.0 | 95.63 Neigh | 0.064085 | 0.064085 | 0.064085 | 0.0 | 1.35 Comm | 0.039079 | 0.039079 | 0.039079 | 0.0 | 0.82 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.02 Other | | 0.1033 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 69 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259381 -19.2106 -19.2106 16.715203 -1.751548 0.59704582 51.30011 -19.2106 0 259400 -19.21183 -19.21183 0.32959175 0.22119804 0.39892213 0.36865508 -19.21183 0 259500 -19.212046 -19.212046 0.98049259 0.44276218 1.3650553 1.1336603 -19.212046 0 259600 -19.212048 -19.212048 -0.0090813303 0.003669093 -0.0013456653 -0.029567419 -19.212048 0 259700 -19.212048 -19.212048 -0.0023555878 -0.034441579 -0.023519709 0.050894525 -19.212048 0 259800 -19.212048 -19.212048 0.0029209264 0.0081560952 -0.00064335422 0.0012500381 -19.212048 0 259900 -19.212048 -19.212048 0.00014027049 3.6228373e-05 0.00032365602 6.0927084e-05 -19.212048 0 260000 -19.212048 -19.212048 5.7958934e-05 0.00011912857 2.1457062e-05 3.3291165e-05 -19.212048 0 260097 -19.212048 -19.212048 1.874975e-09 1.461041e-08 2.9642467e-09 -1.1949732e-08 -19.212048 0 Loop time of 4.49372 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2105995853 -19.2120479118 -19.2120479118 Force two-norm initial, final = 0.21964 2.61137e-09 Force max component initial, final = 0.216049 5.0022e-10 Final line search alpha, max atom move = 0.5 2.5011e-10 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3175 | 4.3175 | 4.3175 | 0.0 | 96.08 Neigh | 0.037774 | 0.037774 | 0.037774 | 0.0 | 0.84 Comm | 0.03603 | 0.03603 | 0.03603 | 0.0 | 0.80 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.00 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.02 Other | | 0.1014 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260097 -19.200452 -19.200452 14.617362 -2.0338472 0.72318957 45.162744 -19.200452 0 260100 -19.200532 -19.200532 8.0239316 4.8028761 4.0431266 15.225792 -19.200532 0 260200 -19.201575 -19.201575 -0.05818982 0.0041447846 -0.078147248 -0.100567 -19.201575 0 260300 -19.201585 -19.201585 -0.02605392 -0.018951699 -0.065446419 0.0062363587 -19.201585 0 260400 -19.201585 -19.201585 -0.055289885 -0.16538192 -0.039049017 0.038561281 -19.201585 0 260500 -19.201585 -19.201585 -0.0030692533 -5.3040717e-05 -0.0050040167 -0.0041507025 -19.201585 0 260600 -19.201585 -19.201585 -0.014669012 0.012495818 -0.05750044 0.00099758589 -19.201585 0 260700 -19.201585 -19.201585 -0.0012897475 -0.00061695144 -0.0029389788 -0.00031331237 -19.201585 0 260800 -19.201585 -19.201585 -0.00020994314 -0.0002386717 -0.00090880231 0.00051764459 -19.201585 0 260900 -19.201585 -19.201585 0.00017268866 0.00020182932 0.00092164055 -0.0006054039 -19.201585 0 260963 -19.201585 -19.201585 -0.00013914699 0.00010025211 -0.0005487281 3.1035006e-05 -19.201585 0 Loop time of 5.39382 on 1 procs for 866 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2004522348 -19.2015849156 -19.2015849156 Force two-norm initial, final = 0.193494 2.49742e-06 Force max component initial, final = 0.190303 2.31319e-06 Final line search alpha, max atom move = 1 2.31319e-06 Iterations, force evaluations = 866 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1646 | 5.1646 | 5.1646 | 0.0 | 95.75 Neigh | 0.063646 | 0.063646 | 0.063646 | 0.0 | 1.18 Comm | 0.044484 | 0.044484 | 0.044484 | 0.0 | 0.82 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.02 Other | | 0.1199 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 71 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260963 -19.191914 -19.191914 12.112458 -2.6200376 0.62428127 38.333129 -19.191914 0 261000 -19.192669 -19.192669 3.581191 5.6660927 5.1882757 -0.1107953 -19.192669 0 261100 -19.192739 -19.192739 0.047436899 0.042704878 0.052271975 0.047333842 -19.192739 0 261200 -19.19274 -19.19274 0.088309841 0.049556647 0.049133412 0.16623946 -19.19274 0 261300 -19.19274 -19.19274 0.0097215458 -0.0018134642 0.03223336 -0.0012552584 -19.19274 0 261400 -19.19274 -19.19274 -0.0019943237 -0.0038135141 -0.0024225762 0.00025311912 -19.19274 0 261500 -19.19274 -19.19274 -0.00029842089 0.00011981666 -0.0006800054 -0.00033507394 -19.19274 0 261600 -19.19274 -19.19274 -0.00011142781 -0.00041796469 9.9169205e-05 -1.5487936e-05 -19.19274 0 261669 -19.19274 -19.19274 1.8882015e-06 8.3576394e-06 -5.7089523e-06 3.0159175e-06 -19.19274 0 Loop time of 4.51646 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1919139089 -19.1927400802 -19.1927400802 Force two-norm initial, final = 0.164488 1.44867e-06 Force max component initial, final = 0.161604 2.65029e-07 Final line search alpha, max atom move = 0.5 1.32515e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3487 | 4.3487 | 4.3487 | 0.0 | 96.29 Neigh | 0.030614 | 0.030614 | 0.030614 | 0.0 | 0.68 Comm | 0.035302 | 0.035302 | 0.035302 | 0.0 | 0.78 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.02 Other | | 0.1008 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261669 -19.184917 -19.184917 9.9339379 -2.3868894 0.50561774 31.683085 -19.184917 0 261700 -19.185427 -19.185427 2.6991612 -0.38933412 7.2365978 1.2502201 -19.185427 0 261800 -19.185486 -19.185486 0.058262553 0.1079377 -0.0012784951 0.068128456 -19.185486 0 261900 -19.185486 -19.185486 0.040911745 0.0078987011 0.10684256 0.0079939774 -19.185486 0 262000 -19.185486 -19.185486 0.025608501 0.04717039 -0.034336858 0.063991971 -19.185486 0 262100 -19.185487 -19.185487 -0.00018944077 -0.00037693581 -0.00064923796 0.00045785146 -19.185487 0 262200 -19.185487 -19.185487 -0.00048518187 -8.9515406e-05 -0.00038192641 -0.00098410379 -19.185487 0 262300 -19.185487 -19.185487 0.00014789414 0.00023401238 0.00017395142 3.571864e-05 -19.185487 0 262375 -19.185487 -19.185487 3.9534126e-09 4.0761912e-07 -4.1178725e-07 1.6028372e-08 -19.185487 0 Loop time of 4.32118 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1849173494 -19.1854865717 -19.1854865717 Force two-norm initial, final = 0.136029 5.52475e-09 Force max component initial, final = 0.133625 1.73729e-09 Final line search alpha, max atom move = 0.5 8.68643e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1517 | 4.1517 | 4.1517 | 0.0 | 96.08 Neigh | 0.037864 | 0.037864 | 0.037864 | 0.0 | 0.88 Comm | 0.034811 | 0.034811 | 0.034811 | 0.0 | 0.81 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.02 Other | | 0.09585 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262375 -19.179401 -19.179401 7.6460376 -2.2931487 0.38481723 24.846444 -19.179401 0 262400 -19.17972 -19.17972 -0.83170021 -0.15426555 -0.43741408 -1.903421 -19.17972 0 262500 -19.179758 -19.179758 -0.069154492 0.036239561 -0.13450165 -0.10920139 -19.179758 0 262600 -19.179759 -19.179759 0.02959871 0.047246632 0.040382611 0.001166886 -19.179759 0 262700 -19.179759 -19.179759 -0.022126263 -0.071043216 -0.031848623 0.036513051 -19.179759 0 262800 -19.179759 -19.179759 -0.0040713867 -0.00083818264 -0.0042029999 -0.0071729775 -19.179759 0 262900 -19.179759 -19.179759 7.9664977e-05 -4.2477272e-05 7.5689458e-05 0.00020578274 -19.179759 0 263000 -19.179759 -19.179759 -2.9897725e-05 -1.3130072e-05 -8.3497541e-05 6.9344385e-06 -19.179759 0 263099 -19.179759 -19.179759 6.3953463e-09 5.3164689e-08 2.9107858e-07 -3.2505723e-07 -19.179759 0 Loop time of 4.51405 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1794005318 -19.1797586227 -19.1797586227 Force two-norm initial, final = 0.106855 5.76617e-09 Force max component initial, final = 0.104828 1.37143e-09 Final line search alpha, max atom move = 0.5 6.85715e-10 Iterations, force evaluations = 724 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3495 | 4.3495 | 4.3495 | 0.0 | 96.35 Neigh | 0.02815 | 0.02815 | 0.02815 | 0.0 | 0.62 Comm | 0.035334 | 0.035334 | 0.035334 | 0.0 | 0.78 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.02 Other | | 0.1002 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263099 -19.175307 -19.175307 5.7094457 -1.7467284 0.36180199 18.513264 -19.175307 0 263100 -19.175318 -19.175318 -3.4868277 -4.5091206 -3.8595057 -2.0918568 -19.175318 0 263200 -19.175497 -19.175497 0.23578145 -0.22249533 0.57538031 0.35445938 -19.175497 0 263300 -19.175505 -19.175505 -0.062056196 -0.52872687 0.33129933 0.011258944 -19.175505 0 263400 -19.175508 -19.175508 -0.047604352 0.038426051 0.07482204 -0.25606115 -19.175508 0 263500 -19.175508 -19.175508 -0.001018272 0.0011624307 -0.000302911 -0.0039143356 -19.175508 0 263600 -19.175508 -19.175508 -0.00054459795 -0.0015488013 -0.0060582648 0.0059732722 -19.175508 0 263700 -19.175508 -19.175508 -0.0032477458 -0.00099249924 -0.0036091635 -0.0051415747 -19.175508 0 263800 -19.175508 -19.175508 2.8811861e-05 2.2931692e-05 6.3982418e-05 -4.7852921e-07 -19.175508 0 263900 -19.175508 -19.175508 6.511379e-06 4.4170712e-06 3.3685813e-06 1.1748484e-05 -19.175508 0 264000 -19.175508 -19.175508 1.4076182e-06 4.0066622e-06 3.2322728e-06 -3.0160803e-06 -19.175508 0 264100 -19.175508 -19.175508 -6.617875e-07 -4.6446361e-07 -5.5675773e-07 -9.6414116e-07 -19.175508 0 264200 -19.175508 -19.175508 -8.5907852e-08 -1.5068822e-07 -1.2692407e-07 1.9888738e-08 -19.175508 0 264300 -19.175508 -19.175508 -1.1818611e-07 -1.1903228e-07 -1.3393782e-07 -1.0158824e-07 -19.175508 0 264382 -19.175508 -19.175508 -1.525474e-09 -1.3585461e-08 -1.7169968e-08 2.6179007e-08 -19.175508 0 Loop time of 8.00679 on 1 procs for 1283 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1753074163 -19.1755083022 -19.1755083022 Force two-norm initial, final = 0.0796406 1.44782e-10 Force max component initial, final = 0.0781304 1.10482e-10 Final line search alpha, max atom move = 1 1.10482e-10 Iterations, force evaluations = 1283 2560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7366 | 7.7366 | 7.7366 | 0.0 | 96.63 Neigh | 0.028414 | 0.028414 | 0.028414 | 0.0 | 0.35 Comm | 0.061285 | 0.061285 | 0.061285 | 0.0 | 0.77 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.0013895 | 0.0013895 | 0.0013895 | 0.0 | 0.02 Other | | 0.1787 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264382 -19.172576 -19.172576 3.8337862 -1.2172888 0.33865729 12.37999 -19.172576 0 264400 -19.172656 -19.172656 -0.1942237 -0.13880827 -0.16200856 -0.28185426 -19.172656 0 264500 -19.172667 -19.172667 0.0027016194 0.0099654736 -0.0067003693 0.004839754 -19.172667 0 264600 -19.172667 -19.172667 0.015672479 0.012375376 0.036243367 -0.0016013056 -19.172667 0 264700 -19.172667 -19.172667 -0.0012860053 -0.0019519737 0.0050204174 -0.0069264596 -19.172667 0 264800 -19.172667 -19.172667 0.0016452872 0.0045442046 -0.0016600349 0.0020516919 -19.172667 0 264900 -19.172667 -19.172667 -2.3243089e-05 0.00052206933 -0.00043679373 -0.00015500486 -19.172667 0 265000 -19.172667 -19.172667 -5.1113173e-05 -0.00042484172 4.4908861e-05 0.00022659334 -19.172667 0 265100 -19.172667 -19.172667 -2.7154226e-06 4.8707006e-05 3.215867e-05 -8.9011944e-05 -19.172667 0 265200 -19.172667 -19.172667 -1.863207e-06 -1.7435178e-06 -1.8430712e-06 -2.0030321e-06 -19.172667 0 265300 -19.172667 -19.172667 -6.736232e-09 -1.7047454e-08 -3.0118835e-08 2.6957593e-08 -19.172667 0 265400 -19.172667 -19.172667 5.5855395e-09 -2.8944432e-08 2.1400403e-08 2.4300647e-08 -19.172667 0 265429 -19.172667 -19.172667 -1.3267218e-09 -1.6527078e-09 -7.7467321e-10 -1.5527843e-09 -19.172667 0 Loop time of 6.61192 on 1 procs for 1047 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1725764884 -19.1726671353 -19.1726671353 Force two-norm initial, final = 0.0532812 1.38671e-11 Force max component initial, final = 0.0522578 6.97744e-12 Final line search alpha, max atom move = 1 6.97744e-12 Iterations, force evaluations = 1047 2089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3874 | 6.3874 | 6.3874 | 0.0 | 96.60 Neigh | 0.022954 | 0.022954 | 0.022954 | 0.0 | 0.35 Comm | 0.051121 | 0.051121 | 0.051121 | 0.0 | 0.77 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 0.02 Other | | 0.149 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265429 -19.171172 -19.171172 2.0755511 -0.33587913 0.14953115 6.4130013 -19.171172 0 265500 -19.171196 -19.171196 -0.089670948 -0.28363325 0.090802354 -0.076181942 -19.171196 0 265600 -19.171196 -19.171196 -0.020212206 -0.0035976125 -0.037981253 -0.019057754 -19.171196 0 265700 -19.171196 -19.171196 -0.0023902544 -0.057448826 0.037206613 0.01307145 -19.171196 0 265800 -19.171196 -19.171196 0.0042736162 0.0092465735 -0.024766632 0.028340907 -19.171196 0 265900 -19.171196 -19.171196 0.00024612719 0.00024720059 0.00046481147 2.6369513e-05 -19.171196 0 265924 -19.171196 -19.171196 1.4761872e-05 2.9488626e-05 6.2921169e-05 -4.8124179e-05 -19.171196 0 Loop time of 3.06257 on 1 procs for 495 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1711715822 -19.1711961142 -19.1711961142 Force two-norm initial, final = 0.0275021 8.87905e-07 Force max component initial, final = 0.0270742 2.65658e-07 Final line search alpha, max atom move = 1 2.65658e-07 Iterations, force evaluations = 495 989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9624 | 2.9624 | 2.9624 | 0.0 | 96.73 Neigh | 0.0065 | 0.0065 | 0.0065 | 0.0 | 0.21 Comm | 0.023602 | 0.023602 | 0.023602 | 0.0 | 0.77 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.00 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.02 Other | | 0.06937 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265924 -19.171087 -19.171087 0.1899094 0.021223464 0.0029588255 0.54554592 -19.171087 0 266000 -19.171087 -19.171087 -0.0051630824 -0.022520537 0.014557411 -0.0075261214 -19.171087 0 266100 -19.171087 -19.171087 -9.1308659e-05 0.0010060393 -0.0014193708 0.00013940557 -19.171087 0 266200 -19.171087 -19.171087 1.4046562e-06 -1.1790175e-05 1.0982336e-05 5.0218077e-06 -19.171087 0 266285 -19.171087 -19.171087 6.7859799e-09 5.4059946e-09 5.8911377e-09 9.0608074e-09 -19.171087 0 Loop time of 2.23942 on 1 procs for 361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.171086982 -19.1710871528 -19.1710871528 Force two-norm initial, final = 0.00233452 4.02154e-10 Force max component initial, final = 0.00230336 8.14034e-11 Final line search alpha, max atom move = 0.5 4.07017e-11 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1716 | 2.1716 | 2.1716 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016842 | 0.016842 | 0.016842 | 0.0 | 0.75 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.02 Other | | 0.0505 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266285 -19.172309 -19.172309 -1.6037875 0.43252983 -0.064058242 -5.1798341 -19.172309 0 266300 -19.172323 -19.172323 -0.21523885 1.2420964 -1.8255451 -0.062267815 -19.172323 0 266400 -19.172325 -19.172325 -0.14827601 -0.23705641 -0.028433199 -0.17933841 -19.172325 0 266500 -19.172325 -19.172325 0.0084110217 0.011518738 -0.057719692 0.07143402 -19.172325 0 266600 -19.172326 -19.172326 -0.09838684 -0.16726118 -0.072477871 -0.055421463 -19.172326 0 266700 -19.172326 -19.172326 -0.0028358279 -0.00088394097 -0.00058188536 -0.0070416573 -19.172326 0 266758 -19.172326 -19.172326 0.00050222529 0.00021092487 0.00024139944 0.0010543516 -19.172326 0 Loop time of 2.9506 on 1 procs for 473 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1723090319 -19.1723257249 -19.1723257249 Force two-norm initial, final = 0.0222587 5.17842e-06 Force max component initial, final = 0.02187 4.45161e-06 Final line search alpha, max atom move = 1 4.45161e-06 Iterations, force evaluations = 473 945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.856 | 2.856 | 2.856 | 0.0 | 96.79 Neigh | 0.00508 | 0.00508 | 0.00508 | 0.0 | 0.17 Comm | 0.022521 | 0.022521 | 0.022521 | 0.0 | 0.76 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.02 Other | | 0.06637 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266758 -19.174851 -19.174851 -3.3252818 1.0453882 -0.29718705 -10.724046 -19.174851 0 266800 -19.174919 -19.174919 -0.12234115 0.33869986 -0.72422188 0.01849856 -19.174919 0 266900 -19.174924 -19.174924 0.013902833 0.021677805 0.0039858787 0.016044816 -19.174924 0 267000 -19.174924 -19.174924 0.00010232739 0.00055469196 0.00010069516 -0.00034840494 -19.174924 0 267100 -19.174924 -19.174924 6.7153817e-05 2.7807872e-05 8.0189406e-05 9.3464172e-05 -19.174924 0 267200 -19.174924 -19.174924 -1.1921178e-05 -1.1954154e-05 -3.8804376e-05 1.4994995e-05 -19.174924 0 267300 -19.174924 -19.174924 2.1783588e-08 -1.8286169e-08 8.6572e-08 -2.9350667e-09 -19.174924 0 267400 -19.174924 -19.174924 -7.5518326e-09 -1.6248032e-09 -1.7163689e-08 -3.8670053e-09 -19.174924 0 267466 -19.174924 -19.174924 1.2063132e-10 -7.8257879e-10 2.4035073e-09 -1.2590345e-09 -19.174924 0 Loop time of 4.35466 on 1 procs for 708 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1748508832 -19.1749239755 -19.1749239755 Force two-norm initial, final = 0.0461536 1.19674e-11 Force max component initial, final = 0.0452755 1.01461e-11 Final line search alpha, max atom move = 1 1.01461e-11 Iterations, force evaluations = 708 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2067 | 4.2067 | 4.2067 | 0.0 | 96.60 Neigh | 0.015974 | 0.015974 | 0.015974 | 0.0 | 0.37 Comm | 0.033442 | 0.033442 | 0.033442 | 0.0 | 0.77 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.02 Other | | 0.09764 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267466 -19.178755 -19.178755 -4.9960584 1.3952444 -0.26264274 -16.120777 -19.178755 0 267500 -19.178906 -19.178906 0.92045836 0.035425167 1.7788144 0.94713556 -19.178906 0 267600 -19.17892 -19.17892 -0.31082398 0.070812898 0.04784241 -1.0511272 -19.17892 0 267700 -19.178924 -19.178924 0.1323795 0.10839291 0.30523202 -0.016486439 -19.178924 0 267800 -19.178924 -19.178924 0.041630854 -0.033343315 0.10079313 0.057442745 -19.178924 0 267900 -19.178924 -19.178924 -0.017928615 -0.024640606 -0.017678655 -0.011466585 -19.178924 0 268000 -19.178924 -19.178924 0.0011785126 0.0013981461 0.00019986749 0.0019375243 -19.178924 0 268100 -19.178924 -19.178924 0.0010905726 0.00080818057 0.0041868238 -0.0017232865 -19.178924 0 268172 -19.178924 -19.178924 -6.6554311e-08 -2.7252659e-05 2.8031955e-05 -9.7895877e-07 -19.178924 0 Loop time of 4.3475 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1787551767 -19.1789241332 -19.1789241332 Force two-norm initial, final = 0.0692976 1.00316e-06 Force max component initial, final = 0.0680506 1.90419e-07 Final line search alpha, max atom move = 0.5 9.52095e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1913 | 4.1913 | 4.1913 | 0.0 | 96.41 Neigh | 0.024317 | 0.024317 | 0.024317 | 0.0 | 0.56 Comm | 0.034028 | 0.034028 | 0.034028 | 0.0 | 0.78 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.02 Other | | 0.09691 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268172 -19.18407 -19.18407 -6.6569509 1.7441694 -0.26304495 -21.451977 -19.18407 0 268200 -19.184337 -19.184337 0.27143371 1.014195 0.35460862 -0.55450248 -19.184337 0 268300 -19.184375 -19.184375 -0.030132335 -0.053240312 -0.04031713 0.0031604378 -19.184375 0 268400 -19.184375 -19.184375 0.0012242408 0.0012493794 0.0011211878 0.0013021551 -19.184375 0 268500 -19.184375 -19.184375 6.108763e-05 4.3139064e-05 1.6928797e-05 0.00012319503 -19.184375 0 268560 -19.184375 -19.184375 0.00046184738 0.00097234777 -0.00047046715 0.00088366152 -19.184375 0 Loop time of 2.45254 on 1 procs for 388 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1840697724 -19.1843753154 -19.1843753154 Force two-norm initial, final = 0.0921633 5.89696e-06 Force max component initial, final = 0.0905367 4.1025e-06 Final line search alpha, max atom move = 1 4.1025e-06 Iterations, force evaluations = 388 773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3473 | 2.3473 | 2.3473 | 0.0 | 95.71 Neigh | 0.029922 | 0.029922 | 0.029922 | 0.0 | 1.22 Comm | 0.020085 | 0.020085 | 0.020085 | 0.0 | 0.82 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.02 Other | | 0.05471 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268560 -19.190862 -19.190862 -8.2783199 2.047032 -0.32282423 -26.559167 -19.190862 0 268600 -19.191303 -19.191303 -0.44533745 0.42634348 -0.80680857 -0.95554725 -19.191303 0 268700 -19.19134 -19.19134 0.15891865 0.038954719 0.22325625 0.21454498 -19.19134 0 268800 -19.191341 -19.191341 -0.061984811 0.0078218391 -0.18170429 -0.012071982 -19.191341 0 268900 -19.191342 -19.191342 -0.12778519 -0.1724013 -0.018862696 -0.19209159 -19.191342 0 269000 -19.191343 -19.191343 -0.009498165 -0.0083842229 -0.012641114 -0.0074691576 -19.191343 0 269100 -19.191343 -19.191343 9.2480151e-05 0.00019602926 -4.8382603e-05 0.0001297938 -19.191343 0 269200 -19.191343 -19.191343 -6.214188e-07 4.4508663e-06 -4.484203e-06 -1.8309197e-06 -19.191343 0 269264 -19.191343 -19.191343 -1.0833339e-08 1.2698428e-07 -1.8172499e-07 2.2240689e-08 -19.191343 0 Loop time of 4.44415 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1908624156 -19.1913433916 -19.1913433916 Force two-norm initial, final = 0.114071 2.26361e-09 Force max component initial, final = 0.11206 7.66513e-10 Final line search alpha, max atom move = 0.5 3.83257e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.267 | 4.267 | 4.267 | 0.0 | 96.01 Neigh | 0.041023 | 0.041023 | 0.041023 | 0.0 | 0.92 Comm | 0.035775 | 0.035775 | 0.035775 | 0.0 | 0.80 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.02 Other | | 0.09939 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269264 -19.199196 -19.199196 -10.109771 1.9969527 -0.53771158 -31.788555 -19.199196 0 269300 -19.199834 -19.199834 2.6761562 3.1905324 -1.5580124 6.3959486 -19.199834 0 269400 -19.199893 -19.199893 -0.043199783 -0.049000785 -0.0068681295 -0.073730433 -19.199893 0 269500 -19.199895 -19.199895 -0.057844927 -0.043428552 -0.058048637 -0.072057593 -19.199895 0 269600 -19.199895 -19.199895 0.0077327221 0.011869222 0.0047567418 0.0065722029 -19.199895 0 269700 -19.199895 -19.199895 -0.00037162726 -0.009447763 0.0009150804 0.0074178009 -19.199895 0 269800 -19.199895 -19.199895 2.8623555e-05 -0.00049241245 0.00015882938 0.00041945373 -19.199895 0 269864 -19.199895 -19.199895 0.00031446891 3.3027712e-05 0.00011818256 0.00079219645 -19.199895 0 Loop time of 3.74988 on 1 procs for 600 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1991961992 -19.1998952104 -19.1998952104 Force two-norm initial, final = 0.136373 3.3951e-06 Force max component initial, final = 0.134079 3.34137e-06 Final line search alpha, max atom move = 1 3.34137e-06 Iterations, force evaluations = 600 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5751 | 3.5751 | 3.5751 | 0.0 | 95.34 Neigh | 0.057389 | 0.057389 | 0.057389 | 0.0 | 1.53 Comm | 0.032279 | 0.032279 | 0.032279 | 0.0 | 0.86 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.02 Other | | 0.08425 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269864 -19.209112 -19.209112 -11.744755 1.905251 -0.58886004 -36.550657 -19.209112 0 269900 -19.209992 -19.209992 0.24058481 7.7479814 0.50966531 -7.5358923 -19.209992 0 270000 -19.210057 -19.210057 -0.096647673 -0.061089065 -0.22172296 -0.007130991 -19.210057 0 270100 -19.210058 -19.210058 0.073999694 0.020640267 0.081121425 0.12023739 -19.210058 0 270200 -19.210058 -19.210058 0.024194518 0.028397648 0.029402032 0.014783873 -19.210058 0 270300 -19.210058 -19.210058 0.026491769 0.0058787918 0.018621821 0.054974695 -19.210058 0 270400 -19.210058 -19.210058 -0.00046781857 0.0038606427 0.00038851464 -0.005652613 -19.210058 0 270500 -19.210058 -19.210058 -0.00011594752 3.4355828e-06 -2.452194e-05 -0.0003267562 -19.210058 0 270600 -19.210058 -19.210058 -0.00013152786 -0.0002572186 -0.00010594822 -3.1416772e-05 -19.210058 0 270632 -19.210058 -19.210058 -0.00014737156 -0.00020829328 -0.00069532216 0.00046150077 -19.210058 0 Loop time of 4.79506 on 1 procs for 768 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2091124431 -19.2100583313 -19.2100583313 Force two-norm initial, final = 0.156692 3.71203e-06 Force max component initial, final = 0.154102 2.93033e-06 Final line search alpha, max atom move = 1 2.93033e-06 Iterations, force evaluations = 768 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6014 | 4.6014 | 4.6014 | 0.0 | 95.96 Neigh | 0.045083 | 0.045083 | 0.045083 | 0.0 | 0.94 Comm | 0.039101 | 0.039101 | 0.039101 | 0.0 | 0.82 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.02 Other | | 0.1084 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270632 -19.220594 -19.220594 -13.340882 1.3990729 -0.5834209 -40.838298 -19.220594 0 270700 -19.221776 -19.221776 -0.37850118 -0.73787744 -0.085132525 -0.31249358 -19.221776 0 270800 -19.221805 -19.221805 -0.09260956 -0.28506736 0.11021891 -0.10298023 -19.221805 0 270900 -19.221805 -19.221805 0.025482867 0.030570154 0.025314458 0.020563989 -19.221805 0 271000 -19.221805 -19.221805 -0.0014203123 -0.0057188184 0.0063291687 -0.0048712873 -19.221805 0 271100 -19.221805 -19.221805 -0.00038535902 0.01407371 -0.0023470049 -0.012882782 -19.221805 0 271162 -19.221805 -19.221805 0.00060284167 0.00043225299 0.00088280031 0.00049347171 -19.221805 0 Loop time of 3.38713 on 1 procs for 530 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2205935348 -19.221805479 -19.221805479 Force two-norm initial, final = 0.174914 4.72974e-06 Force max component initial, final = 0.172098 3.71849e-06 Final line search alpha, max atom move = 1 3.71849e-06 Iterations, force evaluations = 530 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2308 | 3.2308 | 3.2308 | 0.0 | 95.38 Neigh | 0.051647 | 0.051647 | 0.051647 | 0.0 | 1.52 Comm | 0.028705 | 0.028705 | 0.028705 | 0.0 | 0.85 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.02 Other | | 0.07527 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271162 -19.233516 -19.233516 -14.663038 0.87369445 -0.57313132 -44.289677 -19.233516 0 271200 -19.234884 -19.234884 3.5749034 -0.41607896 5.8089357 5.3318533 -19.234884 0 271300 -19.234966 -19.234966 -0.095982006 0.10568769 -0.11715195 -0.27648176 -19.234966 0 271400 -19.234967 -19.234967 -0.018009414 -0.043385574 0.057054917 -0.067697585 -19.234967 0 271500 -19.234967 -19.234967 -0.0048111329 -0.020660676 0.0025052578 0.0037220199 -19.234967 0 271600 -19.234967 -19.234967 0.0054867807 0.0095159761 0.003286242 0.003658124 -19.234967 0 271700 -19.234967 -19.234967 0.0041071499 0.0013510082 -0.00014531603 0.011115758 -19.234967 0 271800 -19.234967 -19.234967 -0.00068588754 -0.0011518578 -0.0021402878 0.001234483 -19.234967 0 271818 -19.234967 -19.234967 0.00064269032 -0.00055084843 -0.0011915752 0.0036704946 -19.234967 0 Loop time of 4.18999 on 1 procs for 656 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2335160857 -19.2349671363 -19.2349671363 Force two-norm initial, final = 0.189586 1.65985e-05 Force max component initial, final = 0.186544 1.54604e-05 Final line search alpha, max atom move = 1 1.54604e-05 Iterations, force evaluations = 656 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0024 | 4.0024 | 4.0024 | 0.0 | 95.52 Neigh | 0.056273 | 0.056273 | 0.056273 | 0.0 | 1.34 Comm | 0.035743 | 0.035743 | 0.035743 | 0.0 | 0.85 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.02 Other | | 0.09454 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 63 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271818 -19.247494 -19.247494 -15.323532 -0.26690371 0.15117166 -45.854863 -19.247494 0 271900 -19.249053 -19.249053 -0.2742685 -0.30442463 -0.17846938 -0.33991148 -19.249053 0 272000 -19.249086 -19.249086 -0.12972031 -0.31340478 0.10994048 -0.18569663 -19.249086 0 272100 -19.249086 -19.249086 -0.0086965231 -0.082790572 0.098022307 -0.041321304 -19.249086 0 272200 -19.249086 -19.249086 0.11238248 0.090077799 0.078382709 0.16868694 -19.249086 0 272300 -19.249087 -19.249087 0.015948197 -0.015392944 0.037286029 0.025951505 -19.249087 0 272400 -19.249087 -19.249087 0.0059114727 -0.00080423537 0.011953182 0.0065854714 -19.249087 0 272500 -19.249087 -19.249087 0.010835372 0.0062394179 0.015175155 0.011091544 -19.249087 0 272600 -19.249087 -19.249087 -0.00089691869 -0.0035830317 0.00064480086 0.00024747479 -19.249087 0 272700 -19.249087 -19.249087 -0.00078863132 0.00036650684 -0.0015006751 -0.0012317257 -19.249087 0 272800 -19.249087 -19.249087 -0.00081056069 -0.0004899012 -0.0012024515 -0.00073932936 -19.249087 0 272900 -19.249087 -19.249087 0.0010592338 0.0010735121 0.00080201353 0.0013021759 -19.249087 0 273000 -19.249087 -19.249087 -1.2259866e-05 3.3157064e-05 1.189819e-05 -8.183485e-05 -19.249087 0 273100 -19.249087 -19.249087 -6.389161e-06 -8.7953462e-06 -1.1924396e-05 1.5522589e-06 -19.249087 0 273173 -19.249087 -19.249087 -8.1689002e-08 8.0214454e-07 3.8643327e-07 -1.4336448e-06 -19.249087 0 Loop time of 8.46213 on 1 procs for 1355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2474943389 -19.2490866237 -19.2490866237 Force two-norm initial, final = 0.196241 7.1126e-09 Force max component initial, final = 0.193027 6.03534e-09 Final line search alpha, max atom move = 1 6.03534e-09 Iterations, force evaluations = 1355 2705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1483 | 8.1483 | 8.1483 | 0.0 | 96.29 Neigh | 0.052746 | 0.052746 | 0.052746 | 0.0 | 0.62 Comm | 0.067905 | 0.067905 | 0.067905 | 0.0 | 0.80 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0014496 | 0.0014496 | 0.0014496 | 0.0 | 0.02 Other | | 0.1914 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 57 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273173 -19.261734 -19.261734 -15.321633 -1.8281158 0.83261952 -44.969404 -19.261734 0 273200 -19.263114 -19.263114 -0.57200254 -0.82153909 -0.77575783 -0.11871068 -19.263114 0 273300 -19.263284 -19.263284 1.173342 0.31187582 1.3099518 1.8981982 -19.263284 0 273400 -19.263291 -19.263291 0.047768494 -0.070179169 0.024448583 0.18903607 -19.263291 0 273500 -19.263292 -19.263292 0.0072722046 0.027023656 -0.022965244 0.017758202 -19.263292 0 273600 -19.263292 -19.263292 -0.00014345496 0.00031150533 -0.001634668 0.00089279776 -19.263292 0 273700 -19.263292 -19.263292 -0.00081688745 -0.00060120059 -0.0010908346 -0.00075862712 -19.263292 0 273780 -19.263292 -19.263292 3.9951267e-05 4.2293519e-05 3.2514824e-05 4.5045458e-05 -19.263292 0 Loop time of 3.83209 on 1 procs for 607 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2617336671 -19.2632916518 -19.2632916518 Force two-norm initial, final = 0.192626 3.56753e-07 Force max component initial, final = 0.189192 1.89528e-07 Final line search alpha, max atom move = 1 1.89528e-07 Iterations, force evaluations = 607 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6528 | 3.6528 | 3.6528 | 0.0 | 95.32 Neigh | 0.060007 | 0.060007 | 0.060007 | 0.0 | 1.57 Comm | 0.032982 | 0.032982 | 0.032982 | 0.0 | 0.86 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.02 Other | | 0.08548 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273780 -19.274954 -19.274954 -14.053383 -3.8175821 1.9639894 -40.306555 -19.274954 0 273800 -19.276035 -19.276035 5.0584109 1.356959 4.2102738 9.6080001 -19.276035 0 273900 -19.276207 -19.276207 -0.49287 0.84193577 0.066734935 -2.3872807 -19.276207 0 274000 -19.276213 -19.276213 0.28833757 0.034826958 0.37322169 0.45696405 -19.276213 0 274100 -19.276215 -19.276215 -0.068104635 0.081958666 -0.22966637 -0.056606204 -19.276215 0 274200 -19.276217 -19.276217 0.0057998339 0.00075483018 -0.0093393798 0.025984051 -19.276217 0 274300 -19.276217 -19.276217 0.0077928096 0.010309228 0.016525575 -0.0034563742 -19.276217 0 274400 -19.276217 -19.276217 -0.0019677898 -0.0025738319 -0.0041075285 0.00077799091 -19.276217 0 274500 -19.276217 -19.276217 2.2548942e-05 0.00015245793 -0.00015700692 7.2195818e-05 -19.276217 0 274600 -19.276217 -19.276217 -3.5617188e-05 -8.3591946e-05 3.0288651e-06 -2.6288482e-05 -19.276217 0 274700 -19.276217 -19.276217 1.4104922e-05 2.4429934e-05 3.9071097e-06 1.3977722e-05 -19.276217 0 274800 -19.276217 -19.276217 -2.6489885e-06 -8.0612346e-06 9.1288408e-07 -7.9861483e-07 -19.276217 0 274860 -19.276217 -19.276217 2.1989028e-08 3.6507002e-08 1.9548638e-08 9.9114438e-09 -19.276217 0 Loop time of 6.82313 on 1 procs for 1080 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2749537807 -19.2762168257 -19.2762168257 Force two-norm initial, final = 0.173423 2.87209e-10 Force max component initial, final = 0.169482 1.53419e-10 Final line search alpha, max atom move = 1 1.53419e-10 Iterations, force evaluations = 1080 2157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5499 | 6.5499 | 6.5499 | 0.0 | 96.00 Neigh | 0.063102 | 0.063102 | 0.063102 | 0.0 | 0.92 Comm | 0.055569 | 0.055569 | 0.055569 | 0.0 | 0.81 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.00 Modify | 0.0011442 | 0.0011442 | 0.0011442 | 0.0 | 0.02 Other | | 0.1532 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274860 -19.285363 -19.285363 -10.926213 -5.8187957 3.7412624 -30.701107 -19.285363 0 274900 -19.286001 -19.286001 0.5931002 -0.93576382 1.5815864 1.1334781 -19.286001 0 275000 -19.286085 -19.286085 -0.18093611 -0.14771764 -0.30964796 -0.085442723 -19.286085 0 275100 -19.286088 -19.286088 0.025482747 0.096756443 -0.057989011 0.037680808 -19.286088 0 275200 -19.286088 -19.286088 -0.00066685344 0.00011265598 0.00050146619 -0.0026146825 -19.286088 0 275300 -19.286088 -19.286088 0.00054696651 0.0014595669 -0.001846043 0.0020273756 -19.286088 0 275400 -19.286088 -19.286088 1.0458796e-05 2.9258343e-05 2.6800771e-05 -2.4682725e-05 -19.286088 0 275500 -19.286088 -19.286088 -1.4466026e-06 -7.330165e-07 -3.2418212e-06 -3.6497016e-07 -19.286088 0 275566 -19.286088 -19.286088 -1.6339318e-09 -2.1938139e-08 1.462385e-08 2.4124932e-09 -19.286088 0 Loop time of 4.37243 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2853627825 -19.2860878065 -19.2860878065 Force two-norm initial, final = 0.134564 3.25288e-09 Force max component initial, final = 0.129031 7.15762e-10 Final line search alpha, max atom move = 0.5 3.57881e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1921 | 4.1921 | 4.1921 | 0.0 | 95.88 Neigh | 0.044927 | 0.044927 | 0.044927 | 0.0 | 1.03 Comm | 0.035918 | 0.035918 | 0.035918 | 0.0 | 0.82 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.02 Other | | 0.09852 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275566 -19.291123 -19.291123 -6.0639719 -7.6116345 5.9818394 -16.562121 -19.291123 0 275600 -19.291314 -19.291314 -0.12236156 -0.056730568 -0.02155863 -0.28879548 -19.291314 0 275700 -19.291328 -19.291328 -0.13070491 0.6865867 -0.35202047 -0.72668096 -19.291328 0 275800 -19.291329 -19.291329 0.010005663 0.0092524035 -0.0092395119 0.030004097 -19.291329 0 275900 -19.29133 -19.29133 -0.035663873 -0.022733345 0.02431742 -0.10857569 -19.29133 0 276000 -19.29133 -19.29133 -0.0002764756 -0.00051382273 -2.7684406e-05 -0.00028791966 -19.29133 0 276100 -19.29133 -19.29133 -0.00020704388 -0.00043448503 2.676565e-06 -0.00018932318 -19.29133 0 276200 -19.29133 -19.29133 6.3046697e-07 1.8901448e-06 3.7008158e-06 -3.6995597e-06 -19.29133 0 276300 -19.29133 -19.29133 -2.7018999e-07 -1.2789555e-07 3.9036061e-07 -1.073035e-06 -19.29133 0 276336 -19.29133 -19.29133 -1.4920588e-07 -1.6832163e-07 -2.3807948e-07 -4.1216533e-08 -19.29133 0 Loop time of 4.80376 on 1 procs for 770 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2911233128 -19.2913295672 -19.2913295672 Force two-norm initial, final = 0.08171 1.57328e-09 Force max component initial, final = 0.0695836 9.99943e-10 Final line search alpha, max atom move = 1 9.99943e-10 Iterations, force evaluations = 770 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6392 | 4.6392 | 4.6392 | 0.0 | 96.57 Neigh | 0.018329 | 0.018329 | 0.018329 | 0.0 | 0.38 Comm | 0.037199 | 0.037199 | 0.037199 | 0.0 | 0.77 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.00 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.02 Other | | 0.108 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276336 -19.291439 -19.291439 -0.22082509 -8.6841273 7.9685399 0.053112095 -19.291439 0 276400 -19.291445 -19.291445 -0.00047587276 -0.0014301291 -0.0013642038 0.0013667146 -19.291445 0 276500 -19.291445 -19.291445 1.4104625e-05 1.325254e-05 1.2891162e-05 1.6170173e-05 -19.291445 0 276583 -19.291445 -19.291445 -3.2429144e-09 -8.6915953e-09 -4.320249e-09 3.283101e-09 -19.291445 0 Loop time of 1.54022 on 1 procs for 247 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2914389733 -19.2914451002 -19.2914451002 Force two-norm initial, final = 0.0495093 1.6158e-10 Force max component initial, final = 0.0364786 3.65645e-11 Final line search alpha, max atom move = 1 3.65645e-11 Iterations, force evaluations = 247 493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4935 | 1.4935 | 1.4935 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011469 | 0.011469 | 0.011469 | 0.0 | 0.74 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.02 Other | | 0.03496 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276583 -19.287107 -19.287107 4.6549791 -9.119147 9.117398 13.966686 -19.287107 0 276600 -19.287235 -19.287235 -1.2350287 -0.70715287 -0.89681255 -2.1011207 -19.287235 0 276700 -19.287256 -19.287256 -0.027586467 0.14374595 -0.060185074 -0.16632027 -19.287256 0 276800 -19.287256 -19.287256 -0.0094875135 -0.0083717141 -0.067774201 0.047683374 -19.287256 0 276900 -19.287256 -19.287256 -0.01050442 0.061188544 -0.042289172 -0.050412633 -19.287256 0 277000 -19.287257 -19.287257 0.023866763 0.023394062 0.022673361 0.025532866 -19.287257 0 277100 -19.287257 -19.287257 1.1753118e-05 0.00062782138 0.00056332191 -0.0011558839 -19.287257 0 277200 -19.287257 -19.287257 0.00089222636 0.00069993128 0.00069069078 0.001286057 -19.287257 0 277287 -19.287257 -19.287257 -9.533906e-06 3.9146721e-05 3.1578444e-05 -9.9326883e-05 -19.287257 0 Loop time of 4.34623 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2871074031 -19.2872566724 -19.2872566724 Force two-norm initial, final = 0.0807248 6.75776e-07 Force max component initial, final = 0.0586683 4.1721e-07 Final line search alpha, max atom move = 0.5 2.08605e-07 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1994 | 4.1994 | 4.1994 | 0.0 | 96.62 Neigh | 0.014316 | 0.014316 | 0.014316 | 0.0 | 0.33 Comm | 0.033668 | 0.033668 | 0.033668 | 0.0 | 0.77 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.01 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.02 Other | | 0.09778 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277287 -19.28009 -19.28009 8.478958 1.7290593 0.13364277 23.574172 -19.28009 0 277300 -19.280385 -19.280385 -0.39917626 -0.1865289 -0.61151838 -0.39948149 -19.280385 0 277400 -19.280451 -19.280451 -0.040997664 0.40206165 -0.28839456 -0.23666008 -19.280451 0 277500 -19.280454 -19.280454 0.20336179 0.14455927 0.44728197 0.018244124 -19.280454 0 277600 -19.280456 -19.280456 0.095948927 0.30048441 0.043311231 -0.055948865 -19.280456 0 277700 -19.280458 -19.280458 -0.051862277 -0.040894433 -0.071220389 -0.04347201 -19.280458 0 277800 -19.280458 -19.280458 0.0044930651 0.008289164 -0.0027454838 0.0079355149 -19.280458 0 277900 -19.280458 -19.280458 4.9398479e-05 0.00021758024 0.00017754765 -0.00024693245 -19.280458 0 278000 -19.280458 -19.280458 -1.0153549e-05 -8.5159116e-06 -2.4197376e-05 2.2526403e-06 -19.280458 0 278062 -19.280458 -19.280458 -1.0669337e-05 -7.6400944e-05 2.2905954e-05 2.1486979e-05 -19.280458 0 Loop time of 4.82898 on 1 procs for 775 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2800899111 -19.2804581799 -19.2804581799 Force two-norm initial, final = 0.101153 3.94702e-07 Force max component initial, final = 0.0990386 3.21052e-07 Final line search alpha, max atom move = 1 3.21052e-07 Iterations, force evaluations = 775 1547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6566 | 4.6566 | 4.6566 | 0.0 | 96.43 Neigh | 0.025092 | 0.025092 | 0.025092 | 0.0 | 0.52 Comm | 0.037881 | 0.037881 | 0.037881 | 0.0 | 0.78 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.02 Other | | 0.1084 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278062 -19.272158 -19.272158 9.9455889 -7.1535786 8.4246144 28.565731 -19.272158 0 278100 -19.272636 -19.272636 -2.2582754 -5.4281215 -0.087577868 -1.2591269 -19.272636 0 278200 -19.272672 -19.272672 0.082982186 0.22916867 -0.083909409 0.1036873 -19.272672 0 278300 -19.272674 -19.272674 0.019644139 0.02273026 0.018660347 0.01754181 -19.272674 0 278400 -19.272674 -19.272674 0.011854182 -0.0017812798 0.031577725 0.0057661021 -19.272674 0 278500 -19.272674 -19.272674 0.0003004998 0.0010851584 0.0027684912 -0.0029521501 -19.272674 0 278600 -19.272674 -19.272674 0.00075945143 0.00069188593 0.00039268195 0.0011937864 -19.272674 0 278670 -19.272674 -19.272674 0.0017288261 0.0026445047 0.0012706957 0.0012712778 -19.272674 0 Loop time of 3.75763 on 1 procs for 608 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.272157743 -19.2726738561 -19.2726738561 Force two-norm initial, final = 0.130701 1.39857e-05 Force max component initial, final = 0.120037 1.11177e-05 Final line search alpha, max atom move = 1 1.11177e-05 Iterations, force evaluations = 608 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5975 | 3.5975 | 3.5975 | 0.0 | 95.74 Neigh | 0.044181 | 0.044181 | 0.044181 | 0.0 | 1.18 Comm | 0.031177 | 0.031177 | 0.031177 | 0.0 | 0.83 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.02 Other | | 0.08403 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278670 -19.263624 -19.263624 10.611447 -6.5844039 7.7285242 30.690222 -19.263624 0 278700 -19.264166 -19.264166 0.10611497 0.11387993 0.17384934 0.030615623 -19.264166 0 278800 -19.264224 -19.264224 0.53076767 0.68139813 0.27576535 0.63513953 -19.264224 0 278900 -19.264227 -19.264227 -0.13256798 -0.37465551 0.13968062 -0.16272905 -19.264227 0 279000 -19.264229 -19.264229 0.010288108 0.021727629 0.02380548 -0.014668786 -19.264229 0 279100 -19.264229 -19.264229 0.0019503397 0.0044220884 0.0047735046 -0.0033445738 -19.264229 0 279200 -19.264229 -19.264229 -0.0015439734 -0.0015663564 -0.013078997 0.010013434 -19.264229 0 279300 -19.264229 -19.264229 0.00038281566 -2.1222289e-05 0.00081992583 0.00034974343 -19.264229 0 279400 -19.264229 -19.264229 -0.00043602091 0.0021677658 -0.00020572406 -0.0032701045 -19.264229 0 279500 -19.264229 -19.264229 -3.0821944e-05 0.00039318203 -0.0012746063 0.00078895842 -19.264229 0 279600 -19.264229 -19.264229 1.4262058e-05 6.7030495e-05 -1.2473709e-05 -1.1770612e-05 -19.264229 0 279646 -19.264229 -19.264229 -2.3883335e-05 -2.7271006e-05 -1.7517881e-05 -2.6861119e-05 -19.264229 0 Loop time of 6.06925 on 1 procs for 976 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.263623667 -19.2642288194 -19.2642288194 Force two-norm initial, final = 0.138121 1.81193e-07 Force max component initial, final = 0.129001 1.14681e-07 Final line search alpha, max atom move = 1 1.14681e-07 Iterations, force evaluations = 976 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8387 | 5.8387 | 5.8387 | 0.0 | 96.20 Neigh | 0.046376 | 0.046376 | 0.046376 | 0.0 | 0.76 Comm | 0.048105 | 0.048105 | 0.048105 | 0.0 | 0.79 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.001085 | 0.001085 | 0.001085 | 0.0 | 0.02 Other | | 0.1347 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 51 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279646 -19.255623 -19.255623 10.207716 -5.7251608 6.7392079 29.6091 -19.255623 0 279700 -19.256143 -19.256143 -0.66695171 -0.52656023 0.1771271 -1.651422 -19.256143 0 279800 -19.256164 -19.256164 0.12767338 0.074302148 0.50109374 -0.19237574 -19.256164 0 279900 -19.256169 -19.256169 -0.061073129 0.025165539 -0.25913031 0.050745383 -19.256169 0 280000 -19.256176 -19.256176 -0.11863843 -0.11378087 -0.18049231 -0.061642124 -19.256176 0 280100 -19.256177 -19.256177 0.023171993 0.041775063 0.011797387 0.015943529 -19.256177 0 280200 -19.256177 -19.256177 0.00082870153 0.0010631581 0.00063083369 0.00079211277 -19.256177 0 280300 -19.256177 -19.256177 5.4289688e-05 4.4828607e-05 0.0002223101 -0.00010426965 -19.256177 0 280400 -19.256177 -19.256177 -0.00010229709 -8.2425257e-05 -7.9589726e-05 -0.00014487628 -19.256177 0 280408 -19.256177 -19.256177 0.00030307839 0.00015497971 0.00016494082 0.00058931464 -19.256177 0 Loop time of 4.80764 on 1 procs for 762 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2556226123 -19.256176587 -19.256176587 Force two-norm initial, final = 0.132075 2.66079e-06 Force max component initial, final = 0.124496 2.47775e-06 Final line search alpha, max atom move = 1 2.47775e-06 Iterations, force evaluations = 762 1523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6235 | 4.6235 | 4.6235 | 0.0 | 96.17 Neigh | 0.038697 | 0.038697 | 0.038697 | 0.0 | 0.80 Comm | 0.038001 | 0.038001 | 0.038001 | 0.0 | 0.79 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.00 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.02 Other | | 0.1064 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 43 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280408 -19.24871 -19.24871 8.792872 -4.7140672 5.4159066 25.676776 -19.24871 0 280500 -19.249129 -19.249129 0.32863116 0.12348327 0.77534523 0.087064978 -19.249129 0 280600 -19.249132 -19.249132 0.011734285 -0.01070637 0.015626734 0.030282489 -19.249132 0 280700 -19.249132 -19.249132 -0.0041369057 -0.032280567 0.052301998 -0.032432148 -19.249132 0 280800 -19.249133 -19.249133 0.012783222 -0.04428599 -0.022016732 0.10465239 -19.249133 0 280900 -19.249133 -19.249133 0.0001321673 0.0018336504 0.0020095269 -0.0034466754 -19.249133 0 281000 -19.249133 -19.249133 -0.00093147146 -0.0021862462 -0.00036639918 -0.00024176903 -19.249133 0 281100 -19.249133 -19.249133 0.00081539213 0.00051124434 0.0010507834 0.0008841486 -19.249133 0 281200 -19.249133 -19.249133 5.4676276e-05 5.2103386e-05 -6.2529612e-05 0.00017445505 -19.249133 0 281300 -19.249133 -19.249133 7.6985199e-06 9.0502688e-06 3.7597076e-06 1.0285583e-05 -19.249133 0 281374 -19.249133 -19.249133 2.1000241e-06 4.2006291e-06 1.825579e-06 2.7386411e-07 -19.249133 0 Loop time of 6.07857 on 1 procs for 966 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2487095515 -19.2491325845 -19.2491325845 Force two-norm initial, final = 0.114022 2.04892e-08 Force max component initial, final = 0.107995 1.76737e-08 Final line search alpha, max atom move = 1 1.76737e-08 Iterations, force evaluations = 966 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8649 | 5.8649 | 5.8649 | 0.0 | 96.49 Neigh | 0.03011 | 0.03011 | 0.03011 | 0.0 | 0.50 Comm | 0.047097 | 0.047097 | 0.047097 | 0.0 | 0.77 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.0011415 | 0.0011415 | 0.0011415 | 0.0 | 0.02 Other | | 0.1351 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281374 -19.243168 -19.243168 7.2758198 -3.4882292 4.2566733 21.059015 -19.243168 0 281400 -19.243422 -19.243422 0.74219969 0.60229286 0.77433883 0.84996737 -19.243422 0 281500 -19.243443 -19.243443 -0.16725294 -0.51845428 -0.14977404 0.16646951 -19.243443 0 281600 -19.243445 -19.243445 0.036367485 -0.014981776 0.044431165 0.079653067 -19.243445 0 281700 -19.243448 -19.243448 -0.052392643 -0.06037893 -0.096154729 -0.0006442703 -19.243448 0 281800 -19.243448 -19.243448 0.011640182 0.009475316 0.034074131 -0.008628901 -19.243448 0 281900 -19.243448 -19.243448 -0.0052027504 0.001726329 -0.0056409183 -0.011693662 -19.243448 0 282000 -19.243448 -19.243448 -0.00072385762 -0.00068676108 -0.00087800888 -0.00060680291 -19.243448 0 282090 -19.243448 -19.243448 3.3975187e-06 5.3008496e-07 6.7854823e-06 2.8769887e-06 -19.243448 0 Loop time of 4.39811 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.243168201 -19.2434479735 -19.2434479735 Force two-norm initial, final = 0.0930676 6.21742e-08 Force max component initial, final = 0.0885972 2.85529e-08 Final line search alpha, max atom move = 0.5 1.42764e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2412 | 4.2412 | 4.2412 | 0.0 | 96.43 Neigh | 0.024123 | 0.024123 | 0.024123 | 0.0 | 0.55 Comm | 0.03423 | 0.03423 | 0.03423 | 0.0 | 0.78 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.02 Other | | 0.09759 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 27 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282090 -19.239136 -19.239136 5.3810079 -2.517407 3.1211874 15.539243 -19.239136 0 282100 -19.239246 -19.239246 -2.3564179 -1.7153338 -9.229067 3.875147 -19.239246 0 282200 -19.239288 -19.239288 0.024308724 0.033370199 0.049264031 -0.0097080588 -19.239288 0 282300 -19.239288 -19.239288 0.0248766 -0.030540972 0.016157642 0.089013132 -19.239288 0 282400 -19.239288 -19.239288 0.00057233961 0.00079106914 0.00082205912 0.00010389058 -19.239288 0 282485 -19.239288 -19.239288 0.00047812911 0.00051427178 -0.0007969751 0.0017170907 -19.239288 0 Loop time of 2.45235 on 1 procs for 395 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2391362692 -19.2392879413 -19.2392879413 Force two-norm initial, final = 0.0686036 8.6521e-06 Force max component initial, final = 0.0653899 7.22552e-06 Final line search alpha, max atom move = 1 7.22552e-06 Iterations, force evaluations = 395 789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3619 | 2.3619 | 2.3619 | 0.0 | 96.31 Neigh | 0.015524 | 0.015524 | 0.015524 | 0.0 | 0.63 Comm | 0.019443 | 0.019443 | 0.019443 | 0.0 | 0.79 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.02 Other | | 0.05498 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282485 -19.236672 -19.236672 3.2106135 -1.6583803 1.7958198 9.4944009 -19.236672 0 282500 -19.236721 -19.236721 -1.7313534 -2.9359504 -0.0146498 -2.2434601 -19.236721 0 282600 -19.23673 -19.23673 0.069655723 0.066627947 0.10268998 0.039649244 -19.23673 0 282700 -19.23673 -19.23673 0.0016205768 -0.0037498595 0.037826197 -0.029214607 -19.23673 0 282800 -19.23673 -19.23673 -0.0044901901 -0.0052818114 -0.0016080251 -0.0065807338 -19.23673 0 282900 -19.23673 -19.23673 0.0060241659 0.011846511 -1.7830968e-05 0.0062438177 -19.23673 0 283000 -19.23673 -19.23673 -0.00028941629 2.9374436e-05 -0.00024492956 -0.00065269375 -19.23673 0 283100 -19.23673 -19.23673 7.0813578e-05 8.8003243e-05 6.6579111e-05 5.785838e-05 -19.23673 0 283191 -19.23673 -19.23673 1.7153515e-09 -2.3905864e-07 2.8942351e-07 -4.5218818e-08 -19.23673 0 Loop time of 4.35595 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2366722357 -19.236729752 -19.236729752 Force two-norm initial, final = 0.0419158 6.42465e-09 Force max component initial, final = 0.0399598 1.63269e-09 Final line search alpha, max atom move = 0.5 8.16347e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2134 | 4.2134 | 4.2134 | 0.0 | 96.73 Neigh | 0.0098891 | 0.0098891 | 0.0098891 | 0.0 | 0.23 Comm | 0.033364 | 0.033364 | 0.033364 | 0.0 | 0.77 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.00 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.02 Other | | 0.09837 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283191 -19.235793 -19.235793 1.1438541 -0.67506096 0.65242703 3.4541961 -19.235793 0 283200 -19.235799 -19.235799 1.191018 1.370737 2.195127 0.0071899641 -19.235799 0 283300 -19.2358 -19.2358 0.027169072 0.05251854 0.0072319004 0.021756775 -19.2358 0 283400 -19.2358 -19.2358 0.014626268 0.011283964 0.013095489 0.019499352 -19.2358 0 283500 -19.2358 -19.2358 0.026947174 0.014502421 0.0318248 0.0345143 -19.2358 0 283600 -19.2358 -19.2358 0.0060089249 0.0030439389 0.014328168 0.00065466736 -19.2358 0 283700 -19.2358 -19.2358 0.0012302144 0.00084514446 0.0020919011 0.00075359754 -19.2358 0 283800 -19.2358 -19.2358 0.00010752245 9.140417e-05 0.00012244039 0.00010872278 -19.2358 0 283897 -19.2358 -19.2358 -2.9293159e-07 -2.4230636e-07 -7.0355645e-07 6.7068024e-08 -19.2358 0 Loop time of 4.41075 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2357926953 -19.2358004672 -19.2358004672 Force two-norm initial, final = 0.0153043 1.77105e-07 Force max component initial, final = 0.0145395 3.90924e-08 Final line search alpha, max atom move = 0.5 1.95462e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2717 | 4.2717 | 4.2717 | 0.0 | 96.85 Neigh | 0.0052812 | 0.0052812 | 0.0052812 | 0.0 | 0.12 Comm | 0.033633 | 0.033633 | 0.033633 | 0.0 | 0.76 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.02 Other | | 0.09917 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43642 ave 43642 max 43642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43642 Ave neighs/atom = 376.224 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283897 -19.236493 -19.236493 -0.92123284 0.37956072 -0.50589326 -2.637366 -19.236493 0 283900 -19.236493 -19.236493 0.39288614 -0.32656751 0.40916832 1.0960576 -19.236493 0 284000 -19.236497 -19.236497 -0.0021765652 0.00092901583 -0.0017029524 -0.005755759 -19.236497 0 284100 -19.236497 -19.236497 -0.0014615582 4.2842212e-05 -0.00048591971 -0.003941597 -19.236497 0 284200 -19.236497 -19.236497 -0.0014241769 0.001857287 5.2104242e-05 -0.0061819221 -19.236497 0 284300 -19.236497 -19.236497 0.00030875707 0.0004346279 0.00040536013 8.6283176e-05 -19.236497 0 284400 -19.236497 -19.236497 -1.7738065e-05 -1.7248041e-05 -1.7535219e-05 -1.8430935e-05 -19.236497 0 284500 -19.236497 -19.236497 1.7547733e-06 -5.0718953e-06 -4.6461889e-06 1.4982404e-05 -19.236497 0 284600 -19.236497 -19.236497 -2.2800985e-08 5.4046834e-08 4.9387517e-08 -1.718373e-07 -19.236497 0 284700 -19.236497 -19.236497 -2.6709622e-08 -3.6155312e-08 -6.8148055e-09 -3.7158748e-08 -19.236497 0 284778 -19.236497 -19.236497 -1.5148008e-09 -1.1220506e-09 -9.6613369e-10 -2.4562182e-09 -19.236497 0 Loop time of 5.59754 on 1 procs for 881 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2364930227 -19.2364972018 -19.2364972018 Force two-norm initial, final = 0.0115752 1.222e-11 Force max component initial, final = 0.0111017 1.03392e-11 Final line search alpha, max atom move = 1 1.03392e-11 Iterations, force evaluations = 881 1757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4268 | 5.4268 | 5.4268 | 0.0 | 96.95 Neigh | 0.0022941 | 0.0022941 | 0.0022941 | 0.0 | 0.04 Comm | 0.041747 | 0.041747 | 0.041747 | 0.0 | 0.75 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.02 Other | | 0.1255 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43674 ave 43674 max 43674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43674 Ave neighs/atom = 376.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284778 -19.238783 -19.238783 -2.6312994 1.5641702 -1.4177997 -8.0402689 -19.238783 0 284800 -19.238822 -19.238822 0.077552338 0.059985497 0.41423635 -0.24156483 -19.238822 0 284900 -19.238827 -19.238827 -0.0097537171 -0.069890278 0.0011645104 0.039464616 -19.238827 0 285000 -19.238827 -19.238827 -0.01883887 -0.025759144 -0.0045122789 -0.026245187 -19.238827 0 285100 -19.238827 -19.238827 -0.0073691154 -0.0095076232 -0.0031991637 -0.0094005594 -19.238827 0 285200 -19.238827 -19.238827 -0.0032604464 -0.0029549169 -0.0037019118 -0.0031245105 -19.238827 0 285300 -19.238827 -19.238827 -0.00036965547 -0.0016167394 0.00045717306 5.0599909e-05 -19.238827 0 285400 -19.238827 -19.238827 0.001663824 0.0011066067 0.002066337 0.0018185283 -19.238827 0 285500 -19.238827 -19.238827 -6.8015177e-06 2.5337524e-05 1.5102548e-05 -6.0844625e-05 -19.238827 0 285600 -19.238827 -19.238827 -5.4396316e-07 -2.0941931e-06 1.247698e-05 -1.2014676e-05 -19.238827 0 285674 -19.238827 -19.238827 -7.7152963e-07 -1.6114304e-06 -4.628351e-07 -2.4032339e-07 -19.238827 0 Loop time of 5.56843 on 1 procs for 896 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2387829497 -19.2388273496 -19.2388273496 Force two-norm initial, final = 0.035558 7.14021e-09 Force max component initial, final = 0.0338435 6.78218e-09 Final line search alpha, max atom move = 1 6.78218e-09 Iterations, force evaluations = 896 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3881 | 5.3881 | 5.3881 | 0.0 | 96.76 Neigh | 0.011507 | 0.011507 | 0.011507 | 0.0 | 0.21 Comm | 0.042461 | 0.042461 | 0.042461 | 0.0 | 0.76 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.00 Modify | 0.0010207 | 0.0010207 | 0.0010207 | 0.0 | 0.02 Other | | 0.1251 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285674 -19.242643 -19.242643 -4.65691 2.2761036 -2.5446526 -13.702181 -19.242643 0 285700 -19.242757 -19.242757 0.47347646 0.59674994 0.43739424 0.3862852 -19.242757 0 285800 -19.24277 -19.24277 -0.031028121 -0.10234 0.044341962 -0.035086325 -19.24277 0 285900 -19.24277 -19.24277 0.057306702 0.002385122 0.12123743 0.048297556 -19.24277 0 286000 -19.24277 -19.24277 -0.0024570402 -0.0052572007 0.0023988367 -0.0045127565 -19.24277 0 286100 -19.24277 -19.24277 0.0012025019 0.0021409665 0.0013041959 0.00016234343 -19.24277 0 286200 -19.24277 -19.24277 9.8325216e-07 7.778348e-06 1.2719519e-07 -4.9557867e-06 -19.24277 0 286232 -19.24277 -19.24277 -2.4819193e-06 -2.2506829e-06 -1.7491579e-06 -3.4459171e-06 -19.24277 0 Loop time of 3.43944 on 1 procs for 558 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2426426074 -19.2427702759 -19.2427702759 Force two-norm initial, final = 0.0603694 2.08324e-08 Force max component initial, final = 0.0576707 1.45036e-08 Final line search alpha, max atom move = 1 1.45036e-08 Iterations, force evaluations = 558 1115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3153 | 3.3153 | 3.3153 | 0.0 | 96.39 Neigh | 0.020464 | 0.020464 | 0.020464 | 0.0 | 0.59 Comm | 0.02684 | 0.02684 | 0.02684 | 0.0 | 0.78 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.00 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.02 Other | | 0.07613 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286232 -19.24801 -19.24801 -6.2707116 3.1896196 -3.6608237 -18.340931 -19.24801 0 286300 -19.248246 -19.248246 0.13138239 0.25689058 -0.52918213 0.66643872 -19.248246 0 286400 -19.24825 -19.24825 -0.058616698 -0.097897051 0.12431392 -0.20226696 -19.24825 0 286500 -19.248251 -19.248251 -0.077634973 -0.044587814 -0.093264363 -0.095052742 -19.248251 0 286600 -19.248251 -19.248251 -0.00083513163 -0.069319334 0.034250514 0.032563424 -19.248251 0 286700 -19.248251 -19.248251 -0.00031182057 -0.0027346043 -0.00079425448 0.002593397 -19.248251 0 286800 -19.248251 -19.248251 0.0043487131 0.0036431575 0.0058739271 0.0035290547 -19.248251 0 286900 -19.248251 -19.248251 -0.0079878768 -0.010654327 -0.0074405519 -0.0058687514 -19.248251 0 287000 -19.248251 -19.248251 -0.0036071576 -0.0072392384 -0.0077699218 0.0041876873 -19.248251 0 287100 -19.248251 -19.248251 6.6972667e-05 8.5540486e-05 5.4381579e-05 6.0995937e-05 -19.248251 0 287200 -19.248251 -19.248251 -1.0721534e-06 -9.2394441e-07 -3.0658587e-06 7.7334277e-07 -19.248251 0 287300 -19.248251 -19.248251 -2.360546e-07 1.4278406e-07 -4.6569554e-07 -3.8525233e-07 -19.248251 0 287400 -19.248251 -19.248251 -1.124604e-07 -2.323539e-08 -1.254937e-07 -1.8865211e-07 -19.248251 0 287493 -19.248251 -19.248251 -1.5212321e-11 6.06873e-11 -8.3329818e-11 -2.2994446e-11 -19.248251 0 Loop time of 8.0351 on 1 procs for 1261 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2480098575 -19.2482508114 -19.2482508114 Force two-norm initial, final = 0.0811483 2.41693e-12 Force max component initial, final = 0.0771823 6.52353e-13 Final line search alpha, max atom move = 0.5 3.26177e-13 Iterations, force evaluations = 1261 2518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7587 | 7.7587 | 7.7587 | 0.0 | 96.56 Neigh | 0.034571 | 0.034571 | 0.034571 | 0.0 | 0.43 Comm | 0.061402 | 0.061402 | 0.061402 | 0.0 | 0.76 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.0014508 | 0.0014508 | 0.0014508 | 0.0 | 0.02 Other | | 0.1786 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287493 -19.254742 -19.254742 -7.8291524 4.0447386 -4.7280442 -22.804151 -19.254742 0 287500 -19.25499 -19.25499 -1.906512 -3.0314756 -3.5209644 0.8329041 -19.25499 0 287600 -19.255115 -19.255115 -0.1604336 -0.11481301 -0.20069551 -0.16579229 -19.255115 0 287700 -19.255116 -19.255116 -0.0064662892 0.0040989229 -0.0086924068 -0.014805384 -19.255116 0 287800 -19.255116 -19.255116 -0.013687476 -0.015413201 -0.008736903 -0.016912326 -19.255116 0 287900 -19.255116 -19.255116 -0.004024561 -0.00053021554 -0.0056959695 -0.0058474978 -19.255116 0 288000 -19.255116 -19.255116 -1.0221688e-05 -5.3109966e-05 3.613841e-05 -1.3693507e-05 -19.255116 0 288100 -19.255116 -19.255116 -4.1878636e-07 3.1353789e-08 -1.0749118e-06 -2.128011e-07 -19.255116 0 288200 -19.255116 -19.255116 -1.9560143e-09 4.0922858e-10 -1.235616e-08 6.0788888e-09 -19.255116 0 288300 -19.255116 -19.255116 1.2635136e-09 5.7121391e-10 -2.6738593e-09 5.8931861e-09 -19.255116 0 288322 -19.255116 -19.255116 4.630908e-10 9.9535219e-10 -8.2941427e-10 1.2233345e-09 -19.255116 0 Loop time of 5.22475 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2547419175 -19.2551156151 -19.2551156151 Force two-norm initial, final = 0.101056 8.46732e-12 Force max component initial, final = 0.0959436 5.14707e-12 Final line search alpha, max atom move = 1 5.14707e-12 Iterations, force evaluations = 829 1653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0291 | 5.0291 | 5.0291 | 0.0 | 96.26 Neigh | 0.037249 | 0.037249 | 0.037249 | 0.0 | 0.71 Comm | 0.040989 | 0.040989 | 0.040989 | 0.0 | 0.78 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.02 Other | | 0.1162 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43530 ave 43530 max 43530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43530 Ave neighs/atom = 375.259 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288322 -19.262568 -19.262568 -9.2186336 4.662493 -5.9513681 -26.367026 -19.262568 0 288400 -19.263045 -19.263045 0.092495447 -0.39079885 -0.63589112 1.3041763 -19.263045 0 288500 -19.263067 -19.263067 -0.037650731 -0.15330323 -0.015622801 0.055973833 -19.263067 0 288600 -19.263067 -19.263067 0.034627268 0.18454769 -0.013411354 -0.067254533 -19.263067 0 288700 -19.263067 -19.263067 -0.0029240085 -0.01194425 0.0026669186 0.00050530599 -19.263067 0 288800 -19.263067 -19.263067 -3.56883e-05 0.00024984332 -0.00048569757 0.00012878935 -19.263067 0 288900 -19.263067 -19.263067 -2.4007849e-05 -0.0005555908 0.00035551266 0.00012805459 -19.263067 0 289000 -19.263067 -19.263067 1.4687575e-06 1.2258893e-05 -1.4762568e-05 6.9099478e-06 -19.263067 0 289028 -19.263067 -19.263067 -7.9712655e-10 -2.2307972e-08 1.5588057e-08 4.328535e-09 -19.263067 0 Loop time of 4.47825 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2625683318 -19.2630669843 -19.2630669843 Force two-norm initial, final = 0.117193 2.31985e-09 Force max component initial, final = 0.110904 5.40433e-10 Final line search alpha, max atom move = 0.5 2.70217e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3105 | 4.3105 | 4.3105 | 0.0 | 96.25 Neigh | 0.031259 | 0.031259 | 0.031259 | 0.0 | 0.70 Comm | 0.035394 | 0.035394 | 0.035394 | 0.0 | 0.79 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.02 Other | | 0.1002 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43554 ave 43554 max 43554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43554 Ave neighs/atom = 375.466 Neighbor list builds = 35 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289028 -19.270984 -19.270984 -9.55674 5.6685718 -6.6157665 -27.723025 -19.270984 0 289100 -19.271531 -19.271531 0.13904191 0.068377348 0.22079136 0.12795701 -19.271531 0 289200 -19.271539 -19.271539 -0.033032714 0.32289417 -0.16706186 -0.25493045 -19.271539 0 289300 -19.27154 -19.27154 -0.013562027 -0.028363341 -0.083174456 0.070851716 -19.27154 0 289400 -19.271541 -19.271541 0.029565673 -0.019705217 0.022616268 0.085785968 -19.271541 0 289500 -19.271541 -19.271541 -0.0063101486 -0.0018335749 -0.0041622898 -0.012934581 -19.271541 0 289600 -19.271541 -19.271541 0.00030671487 0.00048717377 0.00035207548 8.0895368e-05 -19.271541 0 289635 -19.271541 -19.271541 -6.1952115e-07 -1.140894e-05 -1.6309844e-05 2.5860221e-05 -19.271541 0 Loop time of 3.76277 on 1 procs for 607 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2709835675 -19.2715406914 -19.2715406914 Force two-norm initial, final = 0.12411 2.99887e-07 Force max component initial, final = 0.116571 1.08745e-07 Final line search alpha, max atom move = 1 1.08745e-07 Iterations, force evaluations = 607 1213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6056 | 3.6056 | 3.6056 | 0.0 | 95.82 Neigh | 0.041358 | 0.041358 | 0.041358 | 0.0 | 1.10 Comm | 0.031121 | 0.031121 | 0.031121 | 0.0 | 0.83 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.02 Other | | 0.0839 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43562 ave 43562 max 43562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43562 Ave neighs/atom = 375.534 Neighbor list builds = 47 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289635 -19.279056 -19.279056 -8.8554094 6.4237401 -7.3143031 -25.675665 -19.279056 0 289700 -19.279537 -19.279537 0.030428006 0.074005936 0.090309442 -0.073031362 -19.279537 0 289800 -19.279545 -19.279545 -0.054828159 0.028216383 -0.11240966 -0.080291204 -19.279545 0 289900 -19.279546 -19.279546 -0.11957105 -0.25301697 -0.00090232121 -0.10479387 -19.279546 0 290000 -19.279549 -19.279549 0.72708246 0.27283389 1.1126467 0.79576683 -19.279549 0 290100 -19.279551 -19.279551 0.027123592 0.089308213 -0.026825217 0.018887781 -19.279551 0 290200 -19.279551 -19.279551 -0.0060983694 -0.0099683381 -0.0051175699 -0.0032092003 -19.279551 0 290300 -19.279551 -19.279551 0.0077297603 0.0070309585 0.01218769 0.0039706328 -19.279551 0 290400 -19.279551 -19.279551 -0.00014446418 0.00027599074 -0.00081015513 0.00010077183 -19.279551 0 290500 -19.279551 -19.279551 -7.6011578e-06 7.5634706e-07 2.5339572e-05 -4.8899393e-05 -19.279551 0 290600 -19.279551 -19.279551 -8.9910532e-07 -1.16267e-05 2.6752308e-07 8.6618614e-06 -19.279551 0 290650 -19.279551 -19.279551 -5.1541261e-07 4.997374e-08 -1.1441256e-06 -4.5208594e-07 -19.279551 0 Loop time of 6.34218 on 1 procs for 1015 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2790561286 -19.2795511084 -19.2795511084 Force two-norm initial, final = 0.117244 5.42262e-09 Force max component initial, final = 0.107929 4.80852e-09 Final line search alpha, max atom move = 1 4.80852e-09 Iterations, force evaluations = 1015 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1218 | 6.1218 | 6.1218 | 0.0 | 96.52 Neigh | 0.027294 | 0.027294 | 0.027294 | 0.0 | 0.43 Comm | 0.049367 | 0.049367 | 0.049367 | 0.0 | 0.78 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.02 Other | | 0.1424 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43574 ave 43574 max 43574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43574 Ave neighs/atom = 375.638 Neighbor list builds = 31 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290650 -19.285374 -19.285374 -6.7939801 6.9523468 -7.5767599 -19.757527 -19.285374 0 290700 -19.285653 -19.285653 0.646574 1.4151621 -0.016011443 0.54057132 -19.285653 0 290800 -19.285669 -19.285669 0.0042135135 0.010660912 0.0037524899 -0.0017728619 -19.285669 0 290900 -19.285669 -19.285669 0.0082561496 -0.0025117146 0.01029173 0.016988434 -19.285669 0 291000 -19.285669 -19.285669 0.0077815197 0.0016603417 -0.0053431468 0.027027364 -19.285669 0 291100 -19.285669 -19.285669 -0.0015207351 -0.00064219607 -0.0023727846 -0.0015472248 -19.285669 0 291200 -19.285669 -19.285669 9.3841615e-06 -0.0054611954 0.0018468804 0.0036424675 -19.285669 0 291300 -19.285669 -19.285669 0.0001903423 0.0001966855 0.00017623682 0.00019810458 -19.285669 0 291361 -19.285669 -19.285669 -1.196282e-08 1.3709722e-05 -5.3349666e-06 -8.4106435e-06 -19.285669 0 Loop time of 4.53615 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2853738164 -19.285669435 -19.285669435 Force two-norm initial, final = 0.094952 9.04645e-08 Force max component initial, final = 0.0830276 5.75892e-08 Final line search alpha, max atom move = 0.5 2.87946e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3755 | 4.3755 | 4.3755 | 0.0 | 96.46 Neigh | 0.022901 | 0.022901 | 0.022901 | 0.0 | 0.50 Comm | 0.035444 | 0.035444 | 0.035444 | 0.0 | 0.78 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.02 Other | | 0.1014 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43614 ave 43614 max 43614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43614 Ave neighs/atom = 375.983 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291361 -19.288141 -19.288141 -2.7729764 7.3499903 -7.1455504 -8.523369 -19.288141 0 291400 -19.288195 -19.288195 -0.077103796 -0.6033617 0.073983933 0.29806638 -19.288195 0 291500 -19.288199 -19.288199 -0.2069296 0.073484922 -0.082343254 -0.61193045 -19.288199 0 291600 -19.288199 -19.288199 -0.019372978 0.0010002361 -0.059781518 0.00066234834 -19.288199 0 291700 -19.288199 -19.288199 -0.0051498895 -0.016056781 -0.010334383 0.010941496 -19.288199 0 291800 -19.288199 -19.288199 -0.0048114515 -0.003720995 -0.0077262998 -0.0029870596 -19.288199 0 291900 -19.288199 -19.288199 0.00088287865 0.00088503954 0.0017632493 3.4711e-07 -19.288199 0 292000 -19.288199 -19.288199 5.5283244e-05 0.0025743902 -6.4553472e-06 -0.0024020851 -19.288199 0 292100 -19.288199 -19.288199 -0.00018704615 0.00070948339 0.0017272842 -0.0029979061 -19.288199 0 292137 -19.288199 -19.288199 0.0006175738 0.00098525061 0.0029364208 -0.00206895 -19.288199 0 Loop time of 5.00598 on 1 procs for 776 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2881406841 -19.2881991508 -19.2881991508 Force two-norm initial, final = 0.0564399 1.68057e-05 Force max component initial, final = 0.0358105 1.2338e-05 Final line search alpha, max atom move = 1 1.2338e-05 Iterations, force evaluations = 776 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8437 | 4.8437 | 4.8437 | 0.0 | 96.76 Neigh | 0.010668 | 0.010668 | 0.010668 | 0.0 | 0.21 Comm | 0.037831 | 0.037831 | 0.037831 | 0.0 | 0.76 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.02 Other | | 0.1127 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43566 ave 43566 max 43566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43566 Ave neighs/atom = 375.569 Neighbor list builds = 11 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292137 -19.285801 -19.285801 2.9085592 7.1219789 -5.9744144 7.5781132 -19.285801 0 292200 -19.285843 -19.285843 0.061299643 0.47859027 -0.0037728133 -0.29091853 -19.285843 0 292300 -19.285844 -19.285844 -0.017709506 -0.014145207 -0.021842688 -0.017140623 -19.285844 0 292400 -19.285844 -19.285844 0.00028837926 0.0012419099 0.0017005523 -0.0020773245 -19.285844 0 292500 -19.285844 -19.285844 0.00012663116 0.00047931277 0.00018571232 -0.0002851316 -19.285844 0 292600 -19.285844 -19.285844 -4.7874411e-05 -0.00013634275 -0.0002864542 0.00027917372 -19.285844 0 292664 -19.285844 -19.285844 -1.4064491e-05 -8.2448412e-05 -3.002691e-05 7.0281848e-05 -19.285844 0 Loop time of 3.31659 on 1 procs for 527 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.285801493 -19.2858444617 -19.2858444617 Force two-norm initial, final = 0.0507629 5.33669e-07 Force max component initial, final = 0.0318364 3.46363e-07 Final line search alpha, max atom move = 1 3.46363e-07 Iterations, force evaluations = 527 1053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2074 | 3.2074 | 3.2074 | 0.0 | 96.71 Neigh | 0.0096331 | 0.0096331 | 0.0096331 | 0.0 | 0.29 Comm | 0.025053 | 0.025053 | 0.025053 | 0.0 | 0.76 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.00 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.02 Other | | 0.07375 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43550 ave 43550 max 43550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43550 Ave neighs/atom = 375.431 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292664 -19.278045 -19.278045 9.1789124 6.118399 -4.2352902 25.653628 -19.278045 0 292700 -19.278451 -19.278451 1.0496016 1.260313 1.0396223 0.84886939 -19.278451 0 292800 -19.278479 -19.278479 0.1551697 -0.58379005 1.10709 -0.057790862 -19.278479 0 292900 -19.27848 -19.27848 -0.05464533 -0.023078904 -0.1239348 -0.016922287 -19.27848 0 293000 -19.278481 -19.278481 0.013039062 0.020818887 -0.008578915 0.026877215 -19.278481 0 293100 -19.278481 -19.278481 -0.021642754 -0.010436034 -0.011650232 -0.042841996 -19.278481 0 293200 -19.278481 -19.278481 0.0067220126 0.0016602426 0.0018078541 0.016697941 -19.278481 0 293300 -19.278481 -19.278481 -0.0025189409 0.0006407678 0.001531536 -0.0097291266 -19.278481 0 293400 -19.278481 -19.278481 0.0013526157 0.0021092013 0.0022001301 -0.00025148434 -19.278481 0 293500 -19.278481 -19.278481 1.637356e-05 -0.00060502663 -0.00071182492 0.0013659722 -19.278481 0 293600 -19.278481 -19.278481 -6.5322772e-05 1.3280859e-05 2.2377205e-05 -0.00023162638 -19.278481 0 293605 -19.278481 -19.278481 0.00044193527 0.00032095296 0.0002953974 0.00070945546 -19.278481 0 Loop time of 5.93501 on 1 procs for 941 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.278044772 -19.2784805514 -19.2784805514 Force two-norm initial, final = 0.114149 3.50701e-06 Force max component initial, final = 0.107782 2.98055e-06 Final line search alpha, max atom move = 1 2.98055e-06 Iterations, force evaluations = 941 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7292 | 5.7292 | 5.7292 | 0.0 | 96.53 Neigh | 0.027006 | 0.027006 | 0.027006 | 0.0 | 0.46 Comm | 0.045552 | 0.045552 | 0.045552 | 0.0 | 0.77 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 0.02 Other | | 0.132 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43510 ave 43510 max 43510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43510 Ave neighs/atom = 375.086 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293605 -19.266223 -19.266223 14.370723 4.4208247 -2.4976099 41.188955 -19.266223 0 293700 -19.267272 -19.267272 -0.89508014 0.54141856 -1.522441 -1.704218 -19.267272 0 293800 -19.267282 -19.267282 0.010658345 0.026959357 0.033848401 -0.028832722 -19.267282 0 293900 -19.267282 -19.267282 -0.017245851 -0.02435674 -0.030883382 0.0035025682 -19.267282 0 294000 -19.267282 -19.267282 0.00046628095 0.0064077826 -0.0025685534 -0.0024403863 -19.267282 0 294100 -19.267282 -19.267282 -0.002061513 0.0030159726 9.433096e-05 -0.0092948425 -19.267282 0 294200 -19.267282 -19.267282 -7.9549333e-05 0.00013901173 -0.00024869501 -0.00012896472 -19.267282 0 294300 -19.267282 -19.267282 -7.9246098e-05 4.6264853e-06 -0.00039627656 0.00015391178 -19.267282 0 294400 -19.267282 -19.267282 -0.0020521779 -0.0023122483 -0.0024129418 -0.0014313436 -19.267282 0 294498 -19.267282 -19.267282 -2.3270074e-05 -3.4574781e-05 -3.1802779e-05 -3.4326619e-06 -19.267282 0 Loop time of 5.6464 on 1 procs for 893 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.266222725 -19.2672819041 -19.2672819041 Force two-norm initial, final = 0.177555 2.29975e-07 Force max component initial, final = 0.173098 1.45371e-07 Final line search alpha, max atom move = 1 1.45371e-07 Iterations, force evaluations = 893 1783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4159 | 5.4159 | 5.4159 | 0.0 | 95.92 Neigh | 0.058601 | 0.058601 | 0.058601 | 0.0 | 1.04 Comm | 0.04564 | 0.04564 | 0.04564 | 0.0 | 0.81 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.02 Other | | 0.1251 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43490 ave 43490 max 43490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43490 Ave neighs/atom = 374.914 Neighbor list builds = 62 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294498 -19.252457 -19.252457 17.412648 2.2490294 -1.087269 51.076184 -19.252457 0 294500 -19.252543 -19.252543 -0.85706271 1.3864418 1.7889886 -5.7466185 -19.252543 0 294600 -19.253988 -19.253988 -0.44819878 -1.0718663 -1.0635073 0.79077727 -19.253988 0 294700 -19.253999 -19.253999 -0.14138321 -0.13341546 -0.12738688 -0.1633473 -19.253999 0 294800 -19.254003 -19.254003 -0.18442964 -0.14552428 -0.18751272 -0.22025193 -19.254003 0 294900 -19.254006 -19.254006 0.020366909 0.01089709 0.0099141769 0.04028946 -19.254006 0 295000 -19.254006 -19.254006 0.0087489189 0.0037073023 0.00028829991 0.022251155 -19.254006 0 295100 -19.254006 -19.254006 -0.0056113684 -0.013431444 -0.017465775 0.014063114 -19.254006 0 295200 -19.254006 -19.254006 0.00055050636 0.00069169115 0.00084176407 0.00011806388 -19.254006 0 295300 -19.254006 -19.254006 0.0007096424 0.00022672893 0.00038408492 0.0015181134 -19.254006 0 295400 -19.254006 -19.254006 -2.7426344e-05 -2.4103908e-05 5.74134e-05 -0.00011558852 -19.254006 0 295500 -19.254006 -19.254006 -1.2217305e-05 3.5344353e-06 -6.4699443e-05 2.4513093e-05 -19.254006 0 295555 -19.254006 -19.254006 -7.6994344e-09 1.593599e-07 -1.2839544e-07 -5.4062758e-08 -19.254006 0 Loop time of 6.71817 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2524568277 -19.2540062093 -19.2540062093 Force two-norm initial, final = 0.218825 3.70004e-08 Force max component initial, final = 0.214737 9.39482e-09 Final line search alpha, max atom move = 0.5 4.69741e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4336 | 6.4336 | 6.4336 | 0.0 | 95.76 Neigh | 0.078749 | 0.078749 | 0.078749 | 0.0 | 1.17 Comm | 0.055066 | 0.055066 | 0.055066 | 0.0 | 0.82 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 0.02 Other | | 0.1494 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43498 ave 43498 max 43498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43498 Ave neighs/atom = 374.983 Neighbor list builds = 85 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295555 -19.238512 -19.238512 18.423906 0.21544653 0.13893 54.91734 -19.238512 0 295600 -19.240173 -19.240173 -2.9161449 -4.3719211 -0.9836617 -3.3928519 -19.240173 0 295700 -19.24024 -19.24024 -1.4080089 -2.6147154 -1.5273092 -0.082002195 -19.24024 0 295800 -19.240244 -19.240244 0.26830248 0.88906305 0.30022134 -0.38437695 -19.240244 0 295900 -19.240245 -19.240245 -0.018062807 0.04046298 -0.074402494 -0.020248908 -19.240245 0 296000 -19.240246 -19.240246 -0.0025891945 0.022063983 0.017682101 -0.047513667 -19.240246 0 296100 -19.240246 -19.240246 -0.031874531 -0.021785976 -0.019389949 -0.054447669 -19.240246 0 296200 -19.240246 -19.240246 -0.036231333 -0.047327132 -0.051646937 -0.0097199315 -19.240246 0 296300 -19.240246 -19.240246 -0.0026097944 -0.0030162922 -0.0025347488 -0.0022783423 -19.240246 0 296353 -19.240246 -19.240246 -1.0396309e-05 -4.9651761e-06 -9.9477741e-06 -1.6275978e-05 -19.240246 0 Loop time of 5.13628 on 1 procs for 798 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2385122864 -19.2402458966 -19.2402458966 Force two-norm initial, final = 0.235011 2.94944e-07 Force max component initial, final = 0.231001 6.84573e-08 Final line search alpha, max atom move = 0.5 3.42286e-08 Iterations, force evaluations = 798 1595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9048 | 4.9048 | 4.9048 | 0.0 | 95.49 Neigh | 0.073105 | 0.073105 | 0.073105 | 0.0 | 1.42 Comm | 0.04279 | 0.04279 | 0.04279 | 0.0 | 0.83 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.00 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.02 Other | | 0.1145 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 82 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296353 -19.225427 -19.225427 17.902229 -1.0598667 0.68202511 54.084527 -19.225427 0 296400 -19.226956 -19.226956 -0.65646479 -0.46712198 -1.0223413 -0.4799311 -19.226956 0 296500 -19.227071 -19.227071 -0.017476333 -0.19640729 0.089430339 0.054547953 -19.227071 0 296600 -19.227075 -19.227075 0.012582778 0.021244632 0.044409719 -0.027906018 -19.227075 0 296700 -19.227075 -19.227075 0.040195505 0.031294554 0.03904585 0.050246111 -19.227075 0 296800 -19.227076 -19.227076 -0.0075238472 -0.026588471 -0.0014684406 0.0054853697 -19.227076 0 296900 -19.227076 -19.227076 -1.3190675e-06 3.0419562e-06 -1.2508378e-05 5.5092196e-06 -19.227076 0 297000 -19.227076 -19.227076 5.6405377e-07 8.2441007e-07 -3.0004569e-06 3.8682081e-06 -19.227076 0 297029 -19.227076 -19.227076 -2.3428515e-07 -2.9952565e-07 -1.6625746e-07 -2.3707233e-07 -19.227076 0 Loop time of 4.28202 on 1 procs for 676 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2254268797 -19.2270755294 -19.2270755294 Force two-norm initial, final = 0.231507 1.93804e-09 Force max component initial, final = 0.227621 1.26141e-09 Final line search alpha, max atom move = 1 1.26141e-09 Iterations, force evaluations = 676 1351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0754 | 4.0754 | 4.0754 | 0.0 | 95.17 Neigh | 0.074526 | 0.074526 | 0.074526 | 0.0 | 1.74 Comm | 0.036521 | 0.036521 | 0.036521 | 0.0 | 0.85 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.02 Other | | 0.09465 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 80 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297029 -19.213692 -19.213692 16.481217 -2.0025916 0.89313867 50.553104 -19.213692 0 297100 -19.215064 -19.215064 -0.43982645 -3.7713873 1.7352935 0.71661447 -19.215064 0 297200 -19.215108 -19.215108 0.40836248 0.24331439 0.32012872 0.66164431 -19.215108 0 297300 -19.215109 -19.215109 0.084736434 0.14459154 0.12948327 -0.019865511 -19.215109 0 297400 -19.215113 -19.215113 0.069800176 0.083764088 -0.65988653 0.78552297 -19.215113 0 297500 -19.215114 -19.215114 -0.00075419772 0.0018678935 -0.00053793414 -0.0035925525 -19.215114 0 297600 -19.215114 -19.215114 -9.6494147e-05 -0.00064197098 -0.0011656181 0.0015181066 -19.215114 0 297700 -19.215114 -19.215114 0.00025381966 0.00013865864 0.00047419053 0.0001486098 -19.215114 0 297735 -19.215114 -19.215114 1.4723136e-09 -9.7482164e-07 1.2251419e-06 -2.4590334e-07 -19.215114 0 Loop time of 4.42196 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2136922739 -19.2151137386 -19.2151137386 Force two-norm initial, final = 0.216497 8.8947e-08 Force max component initial, final = 0.212875 1.65486e-08 Final line search alpha, max atom move = 0.5 8.27429e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2344 | 4.2344 | 4.2344 | 0.0 | 95.76 Neigh | 0.051307 | 0.051307 | 0.051307 | 0.0 | 1.16 Comm | 0.036481 | 0.036481 | 0.036481 | 0.0 | 0.83 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.02 Other | | 0.09878 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297735 -19.20354 -19.20354 14.572999 -2.121446 1.0626288 44.777815 -19.20354 0 297800 -19.204612 -19.204612 0.43427536 1.2077154 -0.46109767 0.55620834 -19.204612 0 297900 -19.204656 -19.204656 -0.24216393 -0.44076893 0.0047648008 -0.29048765 -19.204656 0 298000 -19.204656 -19.204656 -0.059321956 -0.090450728 -0.061686962 -0.025828177 -19.204656 0 298100 -19.204656 -19.204656 -0.048715412 -0.058177322 -0.059092946 -0.028875967 -19.204656 0 298200 -19.204656 -19.204656 0.0017106541 0.0027770095 0.002655418 -0.00030046528 -19.204656 0 298300 -19.204656 -19.204656 -0.0012554531 -0.0026287805 0.00434195 -0.0054795288 -19.204656 0 298400 -19.204656 -19.204656 -0.0006382445 -0.0009405718 -0.00054592858 -0.00042823312 -19.204656 0 298500 -19.204656 -19.204656 3.4982601e-06 3.904632e-06 5.9841997e-06 6.0594874e-07 -19.204656 0 298600 -19.204656 -19.204656 2.9699982e-07 4.340619e-07 5.5081774e-07 -9.3880196e-08 -19.204656 0 298666 -19.204656 -19.204656 7.4696775e-08 2.0653675e-07 9.5936022e-08 -7.8382451e-08 -19.204656 0 Loop time of 5.79509 on 1 procs for 931 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2035395082 -19.2046562577 -19.2046562577 Force two-norm initial, final = 0.191888 1.01923e-09 Force max component initial, final = 0.188656 8.70644e-10 Final line search alpha, max atom move = 1 8.70644e-10 Iterations, force evaluations = 931 1859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5743 | 5.5743 | 5.5743 | 0.0 | 96.19 Neigh | 0.043224 | 0.043224 | 0.043224 | 0.0 | 0.75 Comm | 0.046296 | 0.046296 | 0.046296 | 0.0 | 0.80 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.00 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.02 Other | | 0.13 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298666 -19.194964 -19.194964 12.094986 -2.7687004 0.89639656 38.157263 -19.194964 0 298700 -19.195709 -19.195709 0.1708599 0.26663893 -0.039245556 0.28518633 -19.195709 0 298800 -19.195785 -19.195785 -0.1417939 -1.3351574 -0.26611994 1.1758956 -19.195785 0 298900 -19.195785 -19.195785 0.078445859 0.014137504 0.15501013 0.066189945 -19.195785 0 299000 -19.195785 -19.195785 -0.011166705 -0.034980792 0.062753591 -0.061272915 -19.195785 0 299100 -19.195786 -19.195786 -0.0024036778 -0.0014958306 -0.0016280685 -0.0040871344 -19.195786 0 299184 -19.195786 -19.195786 4.5271403e-05 -0.00025429107 4.8939605e-05 0.00034116567 -19.195786 0 Loop time of 3.28269 on 1 procs for 518 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1949641048 -19.1957855762 -19.1957855762 Force two-norm initial, final = 0.163798 1.98302e-06 Force max component initial, final = 0.160839 1.43806e-06 Final line search alpha, max atom move = 1 1.43806e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1403 | 3.1403 | 3.1403 | 0.0 | 95.66 Neigh | 0.042244 | 0.042244 | 0.042244 | 0.0 | 1.29 Comm | 0.027145 | 0.027145 | 0.027145 | 0.0 | 0.83 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.00 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.02 Other | | 0.07228 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299184 -19.187923 -19.187923 9.9088547 -2.540815 0.69806801 31.569311 -19.187923 0 299200 -19.1884 -19.1884 4.3330376 0.3429579 6.826877 5.8292779 -19.1884 0 299300 -19.18849 -19.18849 0.037956878 -0.02182973 0.056767584 0.07893278 -19.18849 0 299400 -19.188491 -19.188491 0.0016874099 -0.012829025 0.01613595 0.0017553045 -19.188491 0 299500 -19.188491 -19.188491 -0.0071789022 -0.0027562676 -0.011288423 -0.0074920163 -19.188491 0 299600 -19.188491 -19.188491 -0.015404689 -0.018109629 -0.023895138 -0.0042092985 -19.188491 0 299700 -19.188491 -19.188491 -0.017034245 -0.015277165 -0.023989376 -0.011836193 -19.188491 0 299800 -19.188491 -19.188491 -0.0015577767 -0.0011809178 -0.0019261387 -0.0015662736 -19.188491 0 299894 -19.188491 -19.188491 -1.1040999e-06 4.468678e-05 -5.3964454e-05 5.9653739e-06 -19.188491 0 Loop time of 4.46081 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1879226812 -19.1884906311 -19.1884906311 Force two-norm initial, final = 0.135607 4.13779e-07 Force max component initial, final = 0.133125 2.27636e-07 Final line search alpha, max atom move = 0.5 1.13818e-07 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2937 | 4.2937 | 4.2937 | 0.0 | 96.25 Neigh | 0.03181 | 0.03181 | 0.03181 | 0.0 | 0.71 Comm | 0.035167 | 0.035167 | 0.035167 | 0.0 | 0.79 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.00 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.02 Other | | 0.09915 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299894 -19.182371 -19.182371 7.6628511 -2.3592506 0.53138285 24.816421 -19.182371 0 299900 -19.18261 -19.18261 -4.9773374 -8.5059556 -9.2681126 2.8420561 -19.18261 0 300000 -19.182729 -19.182729 -0.046003811 -0.048566846 -0.0032859519 -0.086158634 -19.182729 0 300100 -19.182729 -19.182729 -0.023807048 -0.05522951 -0.030131559 0.013939924 -19.182729 0 300200 -19.18273 -19.18273 -0.0035271138 -0.02481323 -0.010308572 0.024540461 -19.18273 0 300300 -19.18273 -19.18273 -0.032510879 -0.056103365 -0.020909347 -0.020519926 -19.18273 0 300400 -19.18273 -19.18273 -1.7622512e-05 -6.6554994e-05 -1.2557135e-05 2.6244594e-05 -19.18273 0 300500 -19.18273 -19.18273 -4.5476177e-05 -3.1784379e-05 -7.9074936e-05 -2.5569217e-05 -19.18273 0 300600 -19.18273 -19.18273 1.4305414e-06 1.4754431e-06 1.4404807e-06 1.3757005e-06 -19.18273 0 300615 -19.18273 -19.18273 -2.8784005e-09 -1.0245301e-08 -4.932119e-08 5.0931289e-08 -19.18273 0 Loop time of 4.50992 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1823714665 -19.1827296957 -19.1827296957 Force two-norm initial, final = 0.10676 2.93564e-09 Force max component initial, final = 0.104686 5.60256e-10 Final line search alpha, max atom move = 0.5 2.80128e-10 Iterations, force evaluations = 721 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3506 | 4.3506 | 4.3506 | 0.0 | 96.47 Neigh | 0.023498 | 0.023498 | 0.023498 | 0.0 | 0.52 Comm | 0.03489 | 0.03489 | 0.03489 | 0.0 | 0.77 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.02 Other | | 0.09998 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300615 -19.178248 -19.178248 5.8011907 -1.7170458 0.55631332 18.564305 -19.178248 0 300700 -19.178447 -19.178447 0.027607292 0.11203316 -0.058293514 0.029082229 -19.178447 0 300800 -19.178449 -19.178449 0.0065241279 0.00069629365 0.0095508661 0.0093252239 -19.178449 0 300900 -19.178449 -19.178449 0.0080360156 0.013919838 0.017120026 -0.0069318175 -19.178449 0 301000 -19.178449 -19.178449 0.0041729792 0.00064123213 0.00051424524 0.01136346 -19.178449 0 301100 -19.178449 -19.178449 -0.0013138246 -0.0018933049 -0.0018951192 -0.00015304977 -19.178449 0 301200 -19.178449 -19.178449 -1.4380773e-05 0.00014194547 0.00015038619 -0.00033547398 -19.178449 0 301300 -19.178449 -19.178449 0.00055428768 0.00050859181 0.00051900874 0.00063526249 -19.178449 0 301400 -19.178449 -19.178449 -0.00014960182 0.00011551557 -0.00033986059 -0.00022446043 -19.178449 0 301500 -19.178449 -19.178449 -6.9650856e-08 -4.7044691e-08 -1.1199856e-07 -4.9909312e-08 -19.178449 0 301600 -19.178449 -19.178449 -5.6475332e-10 -1.4602012e-09 1.6508683e-10 -3.9914561e-10 -19.178449 0 301700 -19.178449 -19.178449 1.842834e-10 1.6734462e-10 3.0935789e-10 7.614769e-11 -19.178449 0 301791 -19.178449 -19.178449 2.3429684e-10 2.8005142e-10 1.1122047e-10 3.1161864e-10 -19.178449 0 Loop time of 7.3468 on 1 procs for 1176 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1782477671 -19.1784494751 -19.1784494751 Force two-norm initial, final = 0.079856 1.86602e-12 Force max component initial, final = 0.0783339 1.31491e-12 Final line search alpha, max atom move = 1 1.31491e-12 Iterations, force evaluations = 1176 2349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1108 | 7.1108 | 7.1108 | 0.0 | 96.79 Neigh | 0.015209 | 0.015209 | 0.015209 | 0.0 | 0.21 Comm | 0.055175 | 0.055175 | 0.055175 | 0.0 | 0.75 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0013087 | 0.0013087 | 0.0013087 | 0.0 | 0.02 Other | | 0.164 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301791 -19.175501 -19.175501 3.8038584 -1.2650618 0.32608186 12.350555 -19.175501 0 301800 -19.175562 -19.175562 -3.4499462 -3.2959811 -0.54033292 -6.5135247 -19.175562 0 301900 -19.175591 -19.175591 -0.015500737 0.1177267 -0.16510147 0.00087256114 -19.175591 0 302000 -19.175591 -19.175591 0.023555387 0.026193869 0.075707796 -0.031235502 -19.175591 0 302100 -19.175591 -19.175591 -0.0076348912 -0.039768587 0.014437748 0.0024261661 -19.175591 0 302200 -19.175591 -19.175591 -0.03768785 -0.071497145 -0.037868419 -0.0036979868 -19.175591 0 302300 -19.175591 -19.175591 1.4142218e-05 0.0013355267 -0.00080345498 -0.0004896451 -19.175591 0 302400 -19.175591 -19.175591 8.6745417e-05 2.4505216e-05 0.00019927672 3.6454313e-05 -19.175591 0 302497 -19.175591 -19.175591 2.2877766e-09 6.2334591e-08 -1.946931e-08 -3.6001952e-08 -19.175591 0 Loop time of 4.46882 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1755008236 -19.175591244 -19.175591244 Force two-norm initial, final = 0.0531718 1.76805e-08 Force max component initial, final = 0.0521257 3.22795e-09 Final line search alpha, max atom move = 0.5 1.61398e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3193 | 4.3193 | 4.3193 | 0.0 | 96.65 Neigh | 0.012661 | 0.012661 | 0.012661 | 0.0 | 0.28 Comm | 0.03458 | 0.03458 | 0.03458 | 0.0 | 0.77 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.02 Other | | 0.1013 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302497 -19.174095 -19.174095 2.145205 -0.30370931 0.20454015 6.534784 -19.174095 0 302500 -19.174096 -19.174096 1.1101407 0.68459558 0.61963538 2.0261911 -19.174096 0 302600 -19.174119 -19.174119 0.032022544 0.027890334 0.10810485 -0.039927552 -19.174119 0 302700 -19.174119 -19.174119 -0.005255347 0.0098704838 -0.030427021 0.0047904965 -19.174119 0 302800 -19.174119 -19.174119 -0.00078564711 -0.0061412125 0.0067208212 -0.0029365499 -19.174119 0 302900 -19.174119 -19.174119 2.4649801e-05 -3.7089059e-05 -7.4218819e-05 0.00018525728 -19.174119 0 303000 -19.174119 -19.174119 -2.4841682e-06 -6.5692982e-06 -1.0339631e-05 9.4564247e-06 -19.174119 0 303100 -19.174119 -19.174119 -1.1122248e-06 -9.8276136e-07 -9.980377e-07 -1.3558754e-06 -19.174119 0 303200 -19.174119 -19.174119 -8.1465161e-09 -5.0614734e-09 -9.9440045e-09 -9.4340703e-09 -19.174119 0 303284 -19.174119 -19.174119 -2.7344678e-10 -6.3964606e-10 -1.2942521e-10 -5.1269068e-11 -19.174119 0 Loop time of 4.84653 on 1 procs for 787 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1740946569 -19.1741193835 -19.1741193835 Force two-norm initial, final = 0.0280036 3.38106e-12 Force max component initial, final = 0.0275842 2.70025e-12 Final line search alpha, max atom move = 1 2.70025e-12 Iterations, force evaluations = 787 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6918 | 4.6918 | 4.6918 | 0.0 | 96.81 Neigh | 0.0070462 | 0.0070462 | 0.0070462 | 0.0 | 0.15 Comm | 0.037092 | 0.037092 | 0.037092 | 0.0 | 0.77 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.02 Other | | 0.1096 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303284 -19.174023 -19.174023 0.09835033 -0.015839082 -0.016393006 0.32728308 -19.174023 0 303300 -19.174023 -19.174023 -0.00169966 0.0067064153 -0.0058021214 -0.0060032739 -19.174023 0 303399 -19.174023 -19.174023 0.00054618472 0.00033546398 0.0012523687 5.0721498e-05 -19.174023 0 Loop time of 0.724674 on 1 procs for 115 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1740226102 -19.1740227167 -19.1740227167 Force two-norm initial, final = 0.00142143 5.90622e-06 Force max component initial, final = 0.00138162 5.28687e-06 Final line search alpha, max atom move = 1 5.28687e-06 Iterations, force evaluations = 115 230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70254 | 0.70254 | 0.70254 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054982 | 0.0054982 | 0.0054982 | 0.0 | 0.76 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Other | | 0.01648 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303399 -19.175273 -19.175273 -1.5587625 0.45809087 0.071122838 -5.2055014 -19.175273 0 303400 -19.175273 -19.175273 0.68964664 1.1334109 0.99067337 -0.055144367 -19.175273 0 303500 -19.175289 -19.175289 0.10611977 0.17567267 0.29061666 -0.14793 -19.175289 0 303600 -19.175289 -19.175289 -0.12902972 -0.25563265 -0.18413656 0.052680044 -19.175289 0 303700 -19.17529 -19.17529 0.040349978 0.063726951 0.038263648 0.019059335 -19.17529 0 303800 -19.17529 -19.17529 0.0070524811 0.013896296 0.0043571665 0.002903981 -19.17529 0 303900 -19.17529 -19.17529 0.0096692858 -0.0025131117 0.013621754 0.017899215 -19.17529 0 304000 -19.17529 -19.17529 -0.0027808299 -0.0078348376 -0.0013205945 0.00081294238 -19.17529 0 304100 -19.17529 -19.17529 -0.0060993377 -0.0024612806 -0.0079421054 -0.0078946272 -19.17529 0 304200 -19.17529 -19.17529 -0.00076051929 -0.0043349 -0.00087564782 0.00292899 -19.17529 0 304300 -19.17529 -19.17529 -0.00052314695 -0.0013872306 -0.00058641849 0.00040420822 -19.17529 0 304400 -19.17529 -19.17529 -0.00016045861 -0.00028628169 -0.00010439408 -9.0700054e-05 -19.17529 0 304500 -19.17529 -19.17529 0.00030080068 -0.00024373937 0.00069641593 0.00044972548 -19.17529 0 304600 -19.17529 -19.17529 0.00033665267 0.00052772084 0.00018280564 0.00029943153 -19.17529 0 304700 -19.17529 -19.17529 -0.00017823338 9.5789582e-05 -8.8419178e-05 -0.00054207055 -19.17529 0 304800 -19.17529 -19.17529 -2.3606991e-05 1.1753173e-05 -6.1376245e-05 -2.11979e-05 -19.17529 0 304805 -19.17529 -19.17529 3.3858413e-07 9.9031313e-07 -4.9392158e-07 5.1936082e-07 -19.17529 0 Loop time of 8.76726 on 1 procs for 1406 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1752725957 -19.1752896401 -19.1752896401 Force two-norm initial, final = 0.022381 1.89217e-08 Force max component initial, final = 0.021975 4.18032e-09 Final line search alpha, max atom move = 0.5 2.09016e-09 Iterations, force evaluations = 1406 2809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.494 | 8.494 | 8.494 | 0.0 | 96.88 Neigh | 0.00635 | 0.00635 | 0.00635 | 0.0 | 0.07 Comm | 0.066523 | 0.066523 | 0.066523 | 0.0 | 0.76 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.00 Modify | 0.0015538 | 0.0015538 | 0.0015538 | 0.0 | 0.02 Other | | 0.1985 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304805 -19.177861 -19.177861 -3.2573079 1.1937241 -0.20490967 -10.760738 -19.177861 0 304900 -19.177935 -19.177935 0.0044387516 0.033322316 -0.011676416 -0.0083296454 -19.177935 0 305000 -19.177935 -19.177935 -0.0017130046 -0.010680091 0.0025782353 0.0029628419 -19.177935 0 305100 -19.177935 -19.177935 -0.0056039692 -0.060003826 0.012924988 0.03026693 -19.177935 0 305200 -19.177935 -19.177935 -0.01119007 0.0033994427 -0.020787009 -0.016182644 -19.177935 0 305300 -19.177935 -19.177935 0.0037337381 0.0036054433 0.0026141626 0.0049816083 -19.177935 0 305400 -19.177935 -19.177935 0.00018974953 -0.00045354956 -0.00048546265 0.0015082608 -19.177935 0 305469 -19.177935 -19.177935 0.0002243359 0.00018100256 0.00036624278 0.00012576235 -19.177935 0 Loop time of 4.25719 on 1 procs for 664 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1778611706 -19.1779352121 -19.1779352121 Force two-norm initial, final = 0.0463669 2.5952e-06 Force max component initial, final = 0.0454235 1.54581e-06 Final line search alpha, max atom move = 1 1.54581e-06 Iterations, force evaluations = 664 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1149 | 4.1149 | 4.1149 | 0.0 | 96.66 Neigh | 0.013773 | 0.013773 | 0.013773 | 0.0 | 0.32 Comm | 0.032229 | 0.032229 | 0.032229 | 0.0 | 0.76 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.02 Other | | 0.09539 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305469 -19.181821 -19.181821 -5.1573703 1.3236545 -0.51413164 -16.281634 -19.181821 0 305500 -19.181979 -19.181979 -0.88495079 -1.303474 0.024601477 -1.3759798 -19.181979 0 305600 -19.181992 -19.181992 0.073931519 0.20526242 0.005687844 0.010844297 -19.181992 0 305700 -19.181992 -19.181992 -0.013331604 -0.22715383 0.14964178 0.037517244 -19.181992 0 305800 -19.181993 -19.181993 -0.091415251 0.046077209 -0.090591493 -0.22973147 -19.181993 0 305900 -19.181993 -19.181993 -0.0015387837 -0.0010337011 0.0037093799 -0.0072920301 -19.181993 0 306000 -19.181993 -19.181993 0.0064184623 0.004295881 0.015247163 -0.00028765752 -19.181993 0 306100 -19.181993 -19.181993 7.1667072e-05 0.00023817229 -0.00049674185 0.00047357077 -19.181993 0 306200 -19.181993 -19.181993 -1.1067066e-05 -1.4440385e-05 -1.446624e-05 -4.2945721e-06 -19.181993 0 306300 -19.181993 -19.181993 -1.9281913e-06 -2.8132127e-06 -1.6012121e-06 -1.370149e-06 -19.181993 0 306353 -19.181993 -19.181993 1.8650681e-08 -6.3866338e-09 -8.3547441e-09 7.069342e-08 -19.181993 0 Loop time of 5.48159 on 1 procs for 884 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1818210927 -19.1819933451 -19.1819933451 Force two-norm initial, final = 0.069976 3.0405e-10 Force max component initial, final = 0.0687193 2.98372e-10 Final line search alpha, max atom move = 1 2.98372e-10 Iterations, force evaluations = 884 1767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2907 | 5.2907 | 5.2907 | 0.0 | 96.52 Neigh | 0.025239 | 0.025239 | 0.025239 | 0.0 | 0.46 Comm | 0.042193 | 0.042193 | 0.042193 | 0.0 | 0.77 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.02 Other | | 0.1222 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306353 -19.187205 -19.187205 -6.7870326 1.7952557 -0.55266639 -21.603687 -19.187205 0 306400 -19.187496 -19.187496 0.0076818639 -0.31209529 0.12068166 0.21445923 -19.187496 0 306500 -19.187515 -19.187515 -0.0020259266 0.0021686724 0.0079348721 -0.016181324 -19.187515 0 306600 -19.187515 -19.187515 0.013408167 -0.0030644934 0.054861461 -0.011572466 -19.187515 0 306700 -19.187515 -19.187515 0.0096657143 0.015698965 -0.007209773 0.020507951 -19.187515 0 306800 -19.187515 -19.187515 0.022843623 0.016800667 0.037919138 0.013811064 -19.187515 0 306900 -19.187515 -19.187515 -0.00091693811 -0.0019793867 -0.00058570299 -0.0001857246 -19.187515 0 307000 -19.187515 -19.187515 0.0021396992 0.00146089 0.0042219734 0.00073623414 -19.187515 0 307005 -19.187515 -19.187515 0.00026890229 -0.00128227 0.00020241869 0.0018865582 -19.187515 0 Loop time of 4.11297 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1872053527 -19.1875150117 -19.1875150117 Force two-norm initial, final = 0.0928417 9.93884e-06 Force max component initial, final = 0.091163 7.96086e-06 Final line search alpha, max atom move = 1 7.96086e-06 Iterations, force evaluations = 652 1303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9544 | 3.9544 | 3.9544 | 0.0 | 96.14 Neigh | 0.03343 | 0.03343 | 0.03343 | 0.0 | 0.81 Comm | 0.032718 | 0.032718 | 0.032718 | 0.0 | 0.80 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.02 Other | | 0.09151 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307005 -19.194066 -19.194066 -8.4767473 2.037503 -0.66689493 -26.80085 -19.194066 0 307100 -19.19454 -19.19454 0.11708151 1.472319 -1.1663986 0.045324098 -19.19454 0 307200 -19.194548 -19.194548 -0.040271709 -0.19918285 0.11806068 -0.039692952 -19.194548 0 307300 -19.194551 -19.194551 -0.041890481 -0.040872261 -0.14079604 0.055996858 -19.194551 0 307400 -19.194554 -19.194554 -0.06231191 -0.1803971 -0.064230022 0.057691393 -19.194554 0 307500 -19.194554 -19.194554 -0.021184875 -0.018554047 -0.0038867566 -0.041113822 -19.194554 0 307600 -19.194554 -19.194554 -0.0035352587 0.003696799 -0.0098161333 -0.0044864416 -19.194554 0 307700 -19.194554 -19.194554 -0.0015343766 -0.0025599288 -0.0018317002 -0.0002115008 -19.194554 0 307800 -19.194554 -19.194554 -0.0025487645 0.00047222369 -0.0023648759 -0.0057536413 -19.194554 0 307876 -19.194554 -19.194554 -0.0014516097 -0.00063418046 -0.00076013297 -0.0029605158 -19.194554 0 Loop time of 5.46263 on 1 procs for 871 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1940662969 -19.1945535881 -19.1945535881 Force two-norm initial, final = 0.115103 1.32313e-05 Force max component initial, final = 0.113063 1.24893e-05 Final line search alpha, max atom move = 1 1.24893e-05 Iterations, force evaluations = 871 1741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2598 | 5.2598 | 5.2598 | 0.0 | 96.29 Neigh | 0.036621 | 0.036621 | 0.036621 | 0.0 | 0.67 Comm | 0.042972 | 0.042972 | 0.042972 | 0.0 | 0.79 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.00 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.02 Other | | 0.1221 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307876 -19.202468 -19.202468 -10.035338 2.2518252 -0.71634585 -31.641494 -19.202468 0 307900 -19.203078 -19.203078 0.12863519 -0.30123762 0.92173906 -0.23459588 -19.203078 0 308000 -19.203163 -19.203163 -0.20393882 -0.38630492 0.024884603 -0.25039614 -19.203163 0 308100 -19.203166 -19.203166 0.073120913 0.053591208 0.014029369 0.15174216 -19.203166 0 308200 -19.203166 -19.203166 0.04977266 0.067251815 0.036212023 0.045854142 -19.203166 0 308300 -19.203166 -19.203166 -0.025788031 -0.046749352 -0.02912194 -0.0014928016 -19.203166 0 308400 -19.203166 -19.203166 -0.0082393041 -0.020394085 0.0081546818 -0.012478509 -19.203166 0 308500 -19.203166 -19.203166 0.010621631 0.010590328 0.021391323 -0.00011675902 -19.203166 0 308600 -19.203166 -19.203166 -0.00025249138 -0.003316476 -0.0022782425 0.0048372443 -19.203166 0 308700 -19.203166 -19.203166 0.00014326446 -0.00097275745 0.001380975 2.1575807e-05 -19.203166 0 308800 -19.203166 -19.203166 0.00010148734 -4.3626544e-05 0.00018933072 0.00015875784 -19.203166 0 308900 -19.203166 -19.203166 1.4103002e-05 9.4300761e-06 1.0440356e-05 2.2438575e-05 -19.203166 0 309000 -19.203166 -19.203166 -2.446677e-06 -3.648263e-06 -2.3326991e-06 -1.3590688e-06 -19.203166 0 309100 -19.203166 -19.203166 -9.8025392e-07 -1.0707942e-06 -1.4259286e-06 -4.4403902e-07 -19.203166 0 309200 -19.203166 -19.203166 -6.1108581e-07 -4.7866039e-07 -1.2139969e-06 -1.4060017e-07 -19.203166 0 309293 -19.203166 -19.203166 3.3961233e-08 -3.2070674e-08 6.5091048e-08 6.8863326e-08 -19.203166 0 Loop time of 8.88143 on 1 procs for 1417 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2024678213 -19.2031663975 -19.2031663975 Force two-norm initial, final = 0.135843 4.23948e-10 Force max component initial, final = 0.133438 2.9041e-10 Final line search alpha, max atom move = 1 2.9041e-10 Iterations, force evaluations = 1417 2829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5661 | 8.5661 | 8.5661 | 0.0 | 96.45 Neigh | 0.043343 | 0.043343 | 0.043343 | 0.0 | 0.49 Comm | 0.069944 | 0.069944 | 0.069944 | 0.0 | 0.79 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.0015347 | 0.0015347 | 0.0015347 | 0.0 | 0.02 Other | | 0.2002 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309293 -19.212422 -19.212422 -11.852541 1.8542561 -0.92342235 -36.488458 -19.212422 0 309300 -19.213046 -19.213046 -1.2065093 -1.2034835 -1.2963592 -1.1196852 -19.213046 0 309400 -19.213362 -19.213362 0.16658819 0.15988647 0.17703722 0.16284089 -19.213362 0 309500 -19.213365 -19.213365 -0.018750667 -0.13136469 0.12024139 -0.045128701 -19.213365 0 309600 -19.213365 -19.213365 0.18840808 0.35799133 0.1342171 0.073015806 -19.213365 0 309700 -19.213365 -19.213365 0.013785778 -0.065491502 0.041055672 0.065793162 -19.213365 0 309800 -19.213366 -19.213366 0.0055985639 -0.0058657947 0.010719004 0.011942482 -19.213366 0 309900 -19.213366 -19.213366 0.00087191601 0.00037330878 0.0012456197 0.00099681957 -19.213366 0 310000 -19.213366 -19.213366 -0.0026473724 -0.0026779242 -0.0025113637 -0.0027528292 -19.213366 0 310056 -19.213366 -19.213366 0.00034260802 0.00040461273 -0.00032918133 0.00095239267 -19.213366 0 Loop time of 4.80844 on 1 procs for 763 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.212422129 -19.2133655024 -19.2133655024 Force two-norm initial, final = 0.156433 4.98347e-06 Force max component initial, final = 0.153816 4.01482e-06 Final line search alpha, max atom move = 1 4.01482e-06 Iterations, force evaluations = 763 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6324 | 4.6324 | 4.6324 | 0.0 | 96.34 Neigh | 0.027809 | 0.027809 | 0.027809 | 0.0 | 0.58 Comm | 0.03854 | 0.03854 | 0.03854 | 0.0 | 0.80 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.00 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.02 Other | | 0.1086 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310056 -19.223888 -19.223888 -13.336647 1.5932768 -0.82132774 -40.781891 -19.223888 0 310100 -19.225008 -19.225008 0.16186787 0.013722994 0.054301529 0.41757908 -19.225008 0 310200 -19.225084 -19.225084 0.0061855109 -0.007966772 -0.0065504803 0.033073785 -19.225084 0 310300 -19.225084 -19.225084 0.044918599 0.062588491 0.048525626 0.02364168 -19.225084 0 310400 -19.225085 -19.225085 -0.036560851 -0.067130997 -0.062185835 0.019634278 -19.225085 0 310500 -19.225085 -19.225085 -0.0014599774 -0.0010062274 -0.0038630067 0.00048930182 -19.225085 0 310600 -19.225085 -19.225085 0.001513072 0.0028825612 -0.0014439239 0.0031005789 -19.225085 0 310700 -19.225085 -19.225085 0.00051419265 0.0035631585 -0.0026916555 0.00067107497 -19.225085 0 310800 -19.225085 -19.225085 0.00014682732 0.00074841793 -7.8010793e-05 -0.00022992517 -19.225085 0 310900 -19.225085 -19.225085 -1.2712207e-06 1.3397737e-05 -7.1864795e-06 -1.002492e-05 -19.225085 0 311000 -19.225085 -19.225085 -3.3136696e-08 3.1142397e-07 5.756758e-09 -4.1659081e-07 -19.225085 0 311100 -19.225085 -19.225085 -1.0312037e-08 -3.8225881e-08 4.9868701e-08 -4.257893e-08 -19.225085 0 311113 -19.225085 -19.225085 -1.3827955e-11 -5.5498127e-11 1.8624794e-10 -1.7223368e-10 -19.225085 0 Loop time of 6.62591 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2238883797 -19.2250845565 -19.2250845565 Force two-norm initial, final = 0.174677 2.33807e-11 Force max component initial, final = 0.171834 4.32926e-12 Final line search alpha, max atom move = 0.5 2.16463e-12 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3684 | 6.3684 | 6.3684 | 0.0 | 96.11 Neigh | 0.054112 | 0.054112 | 0.054112 | 0.0 | 0.82 Comm | 0.053386 | 0.053386 | 0.053386 | 0.0 | 0.81 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.001209 | 0.001209 | 0.001209 | 0.0 | 0.02 Other | | 0.1485 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 60 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311113 -19.236675 -19.236675 -14.412151 0.96701786 -0.63260836 -43.570861 -19.236675 0 311200 -19.238056 -19.238056 -0.45470265 -1.0496427 -1.405369 1.0909038 -19.238056 0 311300 -19.238074 -19.238074 0.012479729 -0.0015968605 0.033530455 0.0055055918 -19.238074 0 311400 -19.238074 -19.238074 0.076240849 0.025503208 0.21677947 -0.01356013 -19.238074 0 311500 -19.238074 -19.238074 -0.018545701 -0.037519238 -0.025925964 0.0078080986 -19.238074 0 311600 -19.238074 -19.238074 -0.0037297182 -0.0027467675 -0.0033233366 -0.0051190504 -19.238074 0 311700 -19.238074 -19.238074 5.6784882e-06 -3.8205759e-05 0.00015583381 -0.00010059258 -19.238074 0 311800 -19.238074 -19.238074 1.4468719e-05 2.3042651e-05 1.180922e-05 8.5542859e-06 -19.238074 0 311839 -19.238074 -19.238074 -2.3339787e-07 2.9269567e-07 -8.9505691e-07 -9.7832348e-08 -19.238074 0 Loop time of 4.57407 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2366748606 -19.2380743988 -19.2380743988 Force two-norm initial, final = 0.18651 7.12759e-09 Force max component initial, final = 0.183489 3.76751e-09 Final line search alpha, max atom move = 0.5 1.88376e-09 Iterations, force evaluations = 726 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3743 | 4.3743 | 4.3743 | 0.0 | 95.63 Neigh | 0.058274 | 0.058274 | 0.058274 | 0.0 | 1.27 Comm | 0.038199 | 0.038199 | 0.038199 | 0.0 | 0.84 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.02 Other | | 0.1023 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 65 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311839 -19.250274 -19.250274 -14.902151 0.019745343 -0.30727364 -44.418925 -19.250274 0 311900 -19.251723 -19.251723 0.41052876 -0.91544688 2.1402945 0.006738635 -19.251723 0 312000 -19.251767 -19.251767 -0.5887646 0.35440213 -1.2513965 -0.86929946 -19.251767 0 312100 -19.251767 -19.251767 0.066633393 0.024212335 0.016014019 0.15967382 -19.251767 0 312200 -19.251767 -19.251767 0.0062680745 0.0014147722 0.00068416347 0.016705288 -19.251767 0 312300 -19.251768 -19.251768 -0.011508835 -0.010665914 -0.012433693 -0.011426899 -19.251768 0 312400 -19.251768 -19.251768 0.00087781976 0.003106049 0.0061824678 -0.0066550576 -19.251768 0 312500 -19.251768 -19.251768 0.0023506169 0.0020890393 0.0015077449 0.0034550666 -19.251768 0 312520 -19.251768 -19.251768 -0.00015853206 0.0019836038 0.00076896454 -0.0032281645 -19.251768 0 Loop time of 4.34722 on 1 procs for 681 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2502740773 -19.2517675037 -19.2517675037 Force two-norm initial, final = 0.190094 1.65699e-05 Force max component initial, final = 0.186959 1.35882e-05 Final line search alpha, max atom move = 1 1.35882e-05 Iterations, force evaluations = 681 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1617 | 4.1617 | 4.1617 | 0.0 | 95.73 Neigh | 0.053126 | 0.053126 | 0.053126 | 0.0 | 1.22 Comm | 0.035502 | 0.035502 | 0.035502 | 0.0 | 0.82 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.00 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.02 Other | | 0.09592 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 60 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312520 -19.263775 -19.263775 -14.571158 -1.5913162 0.5276803 -42.649839 -19.263775 0 312600 -19.265139 -19.265139 0.52328199 -1.9034144 1.797896 1.6753644 -19.265139 0 312700 -19.265164 -19.265164 0.11976395 0.10750374 0.23854058 0.013247525 -19.265164 0 312800 -19.265164 -19.265164 -0.050306788 -0.044995328 -0.032241678 -0.073683357 -19.265164 0 312900 -19.265164 -19.265164 0.032096151 0.11198285 -0.0042366823 -0.011457719 -19.265164 0 313000 -19.265164 -19.265164 -0.0003114733 8.6403218e-05 -0.00074682647 -0.00027399664 -19.265164 0 313100 -19.265164 -19.265164 -4.1542187e-05 -0.00041199395 0.00027603838 1.1329008e-05 -19.265164 0 313200 -19.265164 -19.265164 -1.7200031e-06 -1.8341201e-07 -4.3604115e-06 -6.1618585e-07 -19.265164 0 313234 -19.265164 -19.265164 -9.3012508e-10 3.9830171e-08 5.6087595e-08 -9.8708141e-08 -19.265164 0 Loop time of 4.50161 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2637751931 -19.2651643336 -19.2651643336 Force two-norm initial, final = 0.182629 2.82484e-09 Force max component initial, final = 0.179415 5.97857e-10 Final line search alpha, max atom move = 0.5 2.98929e-10 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3143 | 4.3143 | 4.3143 | 0.0 | 95.84 Neigh | 0.049886 | 0.049886 | 0.049886 | 0.0 | 1.11 Comm | 0.036627 | 0.036627 | 0.036627 | 0.0 | 0.81 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.02 Other | | 0.09983 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 59 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313234 -19.275732 -19.275732 -12.900442 -3.5363834 1.628405 -36.793349 -19.275732 0 313300 -19.276729 -19.276729 0.17736418 0.78681019 -0.076604997 -0.17811264 -19.276729 0 313400 -19.276748 -19.276748 -0.13581151 -0.47192225 -0.50367552 0.56816322 -19.276748 0 313500 -19.276752 -19.276752 0.14571068 -0.006099504 0.29731602 0.14591551 -19.276752 0 313600 -19.276756 -19.276756 -0.025287114 -0.25299539 0.11821876 0.058915286 -19.276756 0 313700 -19.276756 -19.276756 -0.066049643 -0.044317608 -0.059932876 -0.093898444 -19.276756 0 313800 -19.276757 -19.276757 -0.021565024 -0.010219859 -0.025846138 -0.028629074 -19.276757 0 313900 -19.276757 -19.276757 -0.020859297 -0.012165956 -0.028501573 -0.021910363 -19.276757 0 314000 -19.276757 -19.276757 -0.00047048966 -0.00073987046 0.00010053648 -0.00077213498 -19.276757 0 314100 -19.276757 -19.276757 1.9888679e-05 7.0194316e-05 1.8008984e-05 -2.8537263e-05 -19.276757 0 314190 -19.276757 -19.276757 -3.0946506e-05 -2.2734221e-05 -1.9651635e-05 -5.0453662e-05 -19.276757 0 Loop time of 5.99392 on 1 procs for 956 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2757321509 -19.2767565773 -19.2767565773 Force two-norm initial, final = 0.158246 2.47094e-07 Force max component initial, final = 0.154699 2.12153e-07 Final line search alpha, max atom move = 1 2.12153e-07 Iterations, force evaluations = 956 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7627 | 5.7627 | 5.7627 | 0.0 | 96.14 Neigh | 0.049899 | 0.049899 | 0.049899 | 0.0 | 0.83 Comm | 0.047555 | 0.047555 | 0.047555 | 0.0 | 0.79 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.0010965 | 0.0010965 | 0.0010965 | 0.0 | 0.02 Other | | 0.1324 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 56 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314190 -19.284289 -19.284289 -8.7843394 -5.013767 3.6996055 -25.038857 -19.284289 0 314200 -19.284612 -19.284612 2.3297269 5.8761554 3.6659878 -2.5529623 -19.284612 0 314300 -19.28476 -19.28476 -0.05524086 0.012010527 0.19526239 -0.3729955 -19.28476 0 314400 -19.284764 -19.284764 0.061272604 -0.049944976 0.014953616 0.21880917 -19.284764 0 314500 -19.284767 -19.284767 -0.40781039 -0.17910319 -0.40151074 -0.64281724 -19.284767 0 314600 -19.28477 -19.28477 0.047921022 0.024608331 0.082441237 0.036713499 -19.28477 0 314700 -19.28477 -19.28477 -5.3345139e-05 -4.1947585e-05 0.00060229695 -0.00072038479 -19.28477 0 314800 -19.28477 -19.28477 -2.2655485e-05 1.7049058e-06 -6.5278314e-05 -4.3930459e-06 -19.28477 0 314900 -19.28477 -19.28477 2.1007362e-08 -7.3010737e-07 4.1889728e-07 3.7423217e-07 -19.28477 0 315000 -19.28477 -19.28477 3.2453256e-08 2.7593117e-08 9.2625522e-08 -2.2858871e-08 -19.28477 0 315100 -19.28477 -19.28477 8.5380893e-10 2.5997388e-09 9.1045505e-10 -9.4876705e-10 -19.28477 0 315115 -19.28477 -19.28477 1.0246369e-09 2.1173653e-09 1.01318e-09 -5.6634654e-11 -19.28477 0 Loop time of 5.7851 on 1 procs for 925 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2842891611 -19.2847704829 -19.2847704829 Force two-norm initial, final = 0.110334 1.15544e-11 Force max component initial, final = 0.105232 8.89628e-12 Final line search alpha, max atom move = 1 8.89628e-12 Iterations, force evaluations = 925 1847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.571 | 5.571 | 5.571 | 0.0 | 96.30 Neigh | 0.039348 | 0.039348 | 0.039348 | 0.0 | 0.68 Comm | 0.045231 | 0.045231 | 0.045231 | 0.0 | 0.78 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.02 Other | | 0.1283 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315115 -19.28782 -19.28782 -3.6996665 -6.7824411 5.5667743 -9.8833328 -19.28782 0 315200 -19.28789 -19.28789 -0.51905161 0.53403938 -0.88285463 -1.2083396 -19.28789 0 315300 -19.287894 -19.287894 -0.090558429 0.069464924 -0.22494398 -0.11619623 -19.287894 0 315400 -19.287895 -19.287895 -0.019694905 0.022022367 -0.073667201 -0.0074398791 -19.287895 0 315500 -19.287895 -19.287895 0.014413402 0.025068217 0.00091271011 0.017259278 -19.287895 0 315600 -19.287895 -19.287895 -0.008939678 -0.010077495 -0.029367973 0.012626434 -19.287895 0 315700 -19.287895 -19.287895 -0.0076545825 0.0004501377 -0.01359423 -0.0098196548 -19.287895 0 315800 -19.287895 -19.287895 0.0023488728 0.0072287567 0.0026767339 -0.0028588724 -19.287895 0 315900 -19.287895 -19.287895 -0.0015891152 -0.0013924258 0.0031655689 -0.0065404888 -19.287895 0 315977 -19.287895 -19.287895 5.6276516e-05 -1.9373979e-05 0.00049022885 -0.00030202533 -19.287895 0 Loop time of 5.49305 on 1 procs for 862 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2878204781 -19.2878949117 -19.2878949117 Force two-norm initial, final = 0.0561111 2.57646e-06 Force max component initial, final = 0.0415256 2.05925e-06 Final line search alpha, max atom move = 1 2.05925e-06 Iterations, force evaluations = 862 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3067 | 5.3067 | 5.3067 | 0.0 | 96.61 Neigh | 0.018955 | 0.018955 | 0.018955 | 0.0 | 0.35 Comm | 0.042519 | 0.042519 | 0.042519 | 0.0 | 0.77 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 0.02 Other | | 0.1237 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315977 -19.286015 -19.286015 2.0597266 -7.5772727 7.2264113 6.5300413 -19.286015 0 316000 -19.286047 -19.286047 0.44377431 0.69516863 0.1091731 0.5269812 -19.286047 0 316100 -19.28605 -19.28605 0.048676291 0.07557659 -0.040404024 0.11085631 -19.28605 0 316200 -19.28605 -19.28605 0.0022353917 -0.034819507 0.030816061 0.010709621 -19.28605 0 316300 -19.28605 -19.28605 -0.013508665 0.051869292 -0.03878867 -0.053606617 -19.28605 0 316400 -19.28605 -19.28605 -0.00025952238 -0.0028590754 5.7486873e-05 0.0020230214 -19.28605 0 316500 -19.28605 -19.28605 -0.0014212992 -0.0010365494 -0.0017648037 -0.0014625446 -19.28605 0 316600 -19.28605 -19.28605 2.179995e-07 -4.0733584e-06 -2.9512897e-06 7.6786467e-06 -19.28605 0 316700 -19.28605 -19.28605 -4.9287229e-06 -5.9672809e-05 -7.6343554e-05 0.00012123019 -19.28605 0 316739 -19.28605 -19.28605 -3.4240511e-05 -5.0969694e-05 -4.1487546e-05 -1.0264292e-05 -19.28605 0 Loop time of 4.79833 on 1 procs for 762 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2860148864 -19.286049811 -19.286049811 Force two-norm initial, final = 0.0521138 2.80127e-07 Force max component initial, final = 0.031833 2.1418e-07 Final line search alpha, max atom move = 1 2.1418e-07 Iterations, force evaluations = 762 1523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6425 | 4.6425 | 4.6425 | 0.0 | 96.75 Neigh | 0.010503 | 0.010503 | 0.010503 | 0.0 | 0.22 Comm | 0.036563 | 0.036563 | 0.036563 | 0.0 | 0.76 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.02 Other | | 0.1078 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316739 -19.280115 -19.280115 6.676836 -8.0275638 8.2677366 19.790335 -19.280115 0 316800 -19.280379 -19.280379 0.025687158 0.0046198309 -0.031516456 0.1039581 -19.280379 0 316900 -19.280384 -19.280384 0.020553604 -0.026875885 0.043859728 0.04467697 -19.280384 0 317000 -19.280385 -19.280385 0.12614342 0.21964047 -0.0057957168 0.16458552 -19.280385 0 317100 -19.280385 -19.280385 -0.008924756 -0.062232598 -0.0072265047 0.042684835 -19.280385 0 317200 -19.280385 -19.280385 0.0059606784 0.0041359793 0.0065943728 0.007151683 -19.280385 0 317300 -19.280385 -19.280385 0.00023692436 0.000515077 0.00041293249 -0.00021723641 -19.280385 0 317321 -19.280385 -19.280385 -4.4510117e-06 4.2663092e-05 -1.3005817e-05 -4.3010311e-05 -19.280385 0 Loop time of 3.71127 on 1 procs for 582 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2801147853 -19.2803851438 -19.2803851438 Force two-norm initial, final = 0.097577 2.94233e-07 Force max component initial, final = 0.0831464 1.80691e-07 Final line search alpha, max atom move = 1 1.80691e-07 Iterations, force evaluations = 582 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5749 | 3.5749 | 3.5749 | 0.0 | 96.32 Neigh | 0.023594 | 0.023594 | 0.023594 | 0.0 | 0.64 Comm | 0.029154 | 0.029154 | 0.029154 | 0.0 | 0.79 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.02 Other | | 0.08287 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317321 -19.273013 -19.273013 8.8264785 1.8556388 -0.16161733 24.785414 -19.273013 0 317400 -19.273403 -19.273403 -2.6590326 -3.5323523 -1.997349 -2.4473966 -19.273403 0 317500 -19.273409 -19.273409 -0.013237272 0.13016162 0.11714708 -0.28702052 -19.273409 0 317600 -19.27341 -19.27341 0.073647432 0.17966584 -0.050569657 0.091846109 -19.27341 0 317700 -19.27341 -19.27341 -0.012588397 -0.06551779 -0.016727355 0.044479953 -19.27341 0 317800 -19.27341 -19.27341 0.010821045 0.0055724232 0.0090188568 0.017871855 -19.27341 0 317900 -19.27341 -19.27341 -0.0046981817 -0.00092647315 -0.0017429623 -0.01142511 -19.27341 0 318000 -19.27341 -19.27341 0.0014295441 0.00064424564 -0.001577733 0.0052221196 -19.27341 0 318100 -19.27341 -19.27341 -2.1712812e-05 -0.00010740697 7.326858e-05 -3.1000046e-05 -19.27341 0 318200 -19.27341 -19.27341 -2.310695e-05 -1.2295744e-05 -4.8341955e-05 -8.6831509e-06 -19.27341 0 318300 -19.27341 -19.27341 8.5048369e-06 2.1369819e-05 5.3744756e-06 -1.2297838e-06 -19.27341 0 318400 -19.27341 -19.27341 5.7519406e-08 -7.3888081e-07 3.873409e-07 5.2409812e-07 -19.27341 0 318500 -19.27341 -19.27341 -1.034272e-08 -1.5150823e-08 -4.2643811e-08 2.6766474e-08 -19.27341 0 318599 -19.27341 -19.27341 1.9076229e-10 1.4233902e-10 1.0689638e-12 4.288789e-10 -19.27341 0 Loop time of 7.99096 on 1 procs for 1278 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2730125914 -19.2734101186 -19.2734101186 Force two-norm initial, final = 0.10633 2.92438e-12 Force max component initial, final = 0.104152 1.80212e-12 Final line search alpha, max atom move = 1 1.80212e-12 Iterations, force evaluations = 1278 2551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7159 | 7.7159 | 7.7159 | 0.0 | 96.56 Neigh | 0.032999 | 0.032999 | 0.032999 | 0.0 | 0.41 Comm | 0.061737 | 0.061737 | 0.061737 | 0.0 | 0.77 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.00 Modify | 0.0014572 | 0.0014572 | 0.0014572 | 0.0 | 0.02 Other | | 0.1785 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318599 -19.264199 -19.264199 10.912087 -6.3425758 7.3590662 31.719772 -19.264199 0 318600 -19.264231 -19.264231 -6.6701072 -10.139186 -5.8466091 -4.0245263 -19.264231 0 318700 -19.264829 -19.264829 -1.1606491 -0.87097524 -1.5381771 -1.0727949 -19.264829 0 318800 -19.264832 -19.264832 -0.010475165 -0.044613889 0.0009996901 0.012188704 -19.264832 0 318900 -19.264832 -19.264832 -0.00082045439 0.034214702 -0.02008895 -0.016587116 -19.264832 0 319000 -19.264832 -19.264832 -0.0042076257 -0.0021509456 -0.0065708596 -0.0039010718 -19.264832 0 319100 -19.264832 -19.264832 0.0077526934 0.011851237 0.0037033788 0.0077034648 -19.264832 0 319200 -19.264832 -19.264832 -0.0028059682 -0.0029859055 -0.0030490761 -0.002382923 -19.264832 0 319300 -19.264832 -19.264832 -0.00031421392 0.0022859396 -0.0026565713 -0.00057201008 -19.264832 0 319400 -19.264832 -19.264832 -8.7887911e-05 -0.00028726065 -0.00021793914 0.00024153605 -19.264832 0 319500 -19.264832 -19.264832 -4.8378323e-05 -5.7038422e-05 -0.00011207019 2.3973647e-05 -19.264832 0 319600 -19.264832 -19.264832 3.2707258e-06 -4.9961271e-06 7.1702993e-06 7.6380052e-06 -19.264832 0 319700 -19.264832 -19.264832 -4.9519412e-06 -5.9685296e-06 -4.5582234e-06 -4.3290707e-06 -19.264832 0 319772 -19.264832 -19.264832 -5.0000406e-09 -1.3124255e-08 9.1621138e-10 -2.7920783e-09 -19.264832 0 Loop time of 7.2345 on 1 procs for 1173 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2641991148 -19.2648317472 -19.2648317472 Force two-norm initial, final = 0.141728 7.90182e-11 Force max component initial, final = 0.133325 5.51905e-11 Final line search alpha, max atom move = 1 5.51905e-11 Iterations, force evaluations = 1173 2343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9824 | 6.9824 | 6.9824 | 0.0 | 96.51 Neigh | 0.03197 | 0.03197 | 0.03197 | 0.0 | 0.44 Comm | 0.05629 | 0.05629 | 0.05629 | 0.0 | 0.78 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0012314 | 0.0012314 | 0.0012314 | 0.0 | 0.02 Other | | 0.1624 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319772 -19.255318 -19.255318 11.357039 -5.8224132 6.720414 33.173117 -19.255318 0 319800 -19.25594 -19.25594 -0.24553235 2.7765942 -5.4693755 1.9561843 -19.25594 0 319900 -19.255996 -19.255996 -0.013860675 0.063121494 -0.044198727 -0.060504793 -19.255996 0 320000 -19.255997 -19.255997 -0.0037097709 -0.05746422 0.11816791 -0.071833004 -19.255997 0 320100 -19.255997 -19.255997 0.047599391 -0.018152975 0.1570559 0.0038952472 -19.255997 0 320200 -19.255998 -19.255998 0.0082734595 0.0033593045 0.01215009 0.0093109844 -19.255998 0 320300 -19.255998 -19.255998 0.016682815 -0.001628728 0.022514743 0.029162429 -19.255998 0 320400 -19.255998 -19.255998 -7.2609243e-06 0.00014102368 -0.00052267919 0.00035987274 -19.255998 0 320500 -19.255998 -19.255998 6.311028e-05 0.00012127694 -1.4311953e-06 6.9485093e-05 -19.255998 0 320526 -19.255998 -19.255998 3.0164867e-05 7.8035927e-05 -1.1098231e-05 2.3556906e-05 -19.255998 0 Loop time of 4.86042 on 1 procs for 754 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2553178558 -19.2559977691 -19.2559977691 Force two-norm initial, final = 0.146776 3.54889e-07 Force max component initial, final = 0.139478 3.28259e-07 Final line search alpha, max atom move = 1 3.28259e-07 Iterations, force evaluations = 754 1505 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6774 | 4.6774 | 4.6774 | 0.0 | 96.23 Neigh | 0.035737 | 0.035737 | 0.035737 | 0.0 | 0.74 Comm | 0.038103 | 0.038103 | 0.038103 | 0.0 | 0.78 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.02 Other | | 0.1082 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320526 -19.247219 -19.247219 10.535652 -5.1580066 5.8251386 30.939823 -19.247219 0 320600 -19.247794 -19.247794 0.18232303 0.078044741 0.28528718 0.18363716 -19.247794 0 320700 -19.247806 -19.247806 -0.040610458 0.36832419 -0.21835307 -0.27180249 -19.247806 0 320800 -19.247806 -19.247806 -0.0013845814 -2.4268401e-05 0.00048827112 -0.0046177468 -19.247806 0 320900 -19.247806 -19.247806 1.0263136e-05 1.0063847e-05 0.00019936645 -0.00017864089 -19.247806 0 321000 -19.247806 -19.247806 -5.9576398e-05 -0.00021025604 -3.2044752e-07 3.184729e-05 -19.247806 0 321100 -19.247806 -19.247806 8.8077969e-06 1.7767616e-05 2.3392665e-06 6.3165084e-06 -19.247806 0 321200 -19.247806 -19.247806 -3.0510245e-06 -1.8970764e-06 -4.1194591e-06 -3.136538e-06 -19.247806 0 321232 -19.247806 -19.247806 -1.1417379e-10 -5.8296316e-10 -6.6221713e-10 9.0265892e-10 -19.247806 0 Loop time of 4.3714 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2472188786 -19.2478060571 -19.2478060571 Force two-norm initial, final = 0.136384 6.26005e-10 Force max component initial, final = 0.130132 1.41028e-10 Final line search alpha, max atom move = 0.5 7.05142e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2113 | 4.2113 | 4.2113 | 0.0 | 96.34 Neigh | 0.028226 | 0.028226 | 0.028226 | 0.0 | 0.65 Comm | 0.034094 | 0.034094 | 0.034094 | 0.0 | 0.78 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.02 Other | | 0.09694 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321232 -19.240317 -19.240317 9.1936665 -4.0335678 4.7946413 26.819926 -19.240317 0 321300 -19.240751 -19.240751 -0.17706097 0.11262552 -0.42164448 -0.22216396 -19.240751 0 321400 -19.240757 -19.240757 -0.029816443 -0.036391881 -0.020070519 -0.032986929 -19.240757 0 321500 -19.240757 -19.240757 0.00060338788 0.0006566664 0.00043167529 0.00072182196 -19.240757 0 321550 -19.240757 -19.240757 -0.0011693169 -0.00060610537 -0.0025444973 -0.00035734808 -19.240757 0 Loop time of 2.06406 on 1 procs for 318 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.240317422 -19.2407572637 -19.2407572637 Force two-norm initial, final = 0.117754 1.12087e-05 Force max component initial, final = 0.11284 1.07082e-05 Final line search alpha, max atom move = 1 1.07082e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9731 | 1.9731 | 1.9731 | 0.0 | 95.59 Neigh | 0.027978 | 0.027978 | 0.027978 | 0.0 | 1.36 Comm | 0.016959 | 0.016959 | 0.016959 | 0.0 | 0.82 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.00 Modify | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.02 Other | | 0.04558 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321550 -19.234837 -19.234837 7.2474394 -3.3470378 3.6549337 21.434422 -19.234837 0 321600 -19.235105 -19.235105 -0.21910137 -0.46008266 -0.21748963 0.020268198 -19.235105 0 321700 -19.235119 -19.235119 0.017959679 0.057549679 0.06046805 -0.064138692 -19.235119 0 321800 -19.235119 -19.235119 0.10565529 0.060487657 0.071362379 0.18511583 -19.235119 0 321900 -19.235119 -19.235119 0.0038911329 -0.035486894 -0.043269393 0.090429685 -19.235119 0 322000 -19.23512 -19.23512 -0.058907122 -0.063110761 -0.12659659 0.012985981 -19.23512 0 322083 -19.23512 -19.23512 0.0013595135 0.0020247029 0.0009796836 0.001074154 -19.23512 0 Loop time of 3.41809 on 1 procs for 533 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2348373621 -19.2351204728 -19.2351204728 Force two-norm initial, final = 0.0940684 1.48378e-05 Force max component initial, final = 0.0902072 8.52338e-06 Final line search alpha, max atom move = 1 8.52338e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2887 | 3.2887 | 3.2887 | 0.0 | 96.22 Neigh | 0.026062 | 0.026062 | 0.026062 | 0.0 | 0.76 Comm | 0.026915 | 0.026915 | 0.026915 | 0.0 | 0.79 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.00 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.02 Other | | 0.07566 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322083 -19.23087 -19.23087 5.1370554 -2.4456471 2.461587 15.395226 -19.23087 0 322100 -19.230997 -19.230997 0.15083085 0.44066007 0.61584825 -0.60401577 -19.230997 0 322200 -19.231018 -19.231018 0.32843298 0.2281377 0.33825765 0.41890359 -19.231018 0 322300 -19.231019 -19.231019 0.0069265945 -0.090528196 0.032187017 0.079120963 -19.231019 0 322400 -19.231019 -19.231019 0.038336478 0.064236762 0.0019974015 0.048775271 -19.231019 0 322500 -19.231019 -19.231019 -0.0051392147 0.0011601925 -0.010241164 -0.006336673 -19.231019 0 322600 -19.231019 -19.231019 -8.4411741e-05 0.00018007428 -0.00037963085 -5.3678655e-05 -19.231019 0 322700 -19.231019 -19.231019 0.00028585539 0.00029385733 0.00029295757 0.00027075128 -19.231019 0 322792 -19.231019 -19.231019 7.0577523e-08 -8.3781015e-06 8.5525567e-06 3.7277431e-08 -19.231019 0 Loop time of 4.38807 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2308698284 -19.2310190915 -19.2310190915 Force two-norm initial, final = 0.067504 1.64449e-07 Force max component initial, final = 0.0648064 3.60076e-08 Final line search alpha, max atom move = 0.5 1.80038e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2417 | 4.2417 | 4.2417 | 0.0 | 96.66 Neigh | 0.0127 | 0.0127 | 0.0127 | 0.0 | 0.29 Comm | 0.034013 | 0.034013 | 0.034013 | 0.0 | 0.78 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.02 Other | | 0.09869 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322792 -19.228459 -19.228459 3.0796832 -1.4785389 1.5664557 9.1511329 -19.228459 0 322800 -19.228497 -19.228497 -0.057054033 0.23769643 -0.75387926 0.34502073 -19.228497 0 322900 -19.228514 -19.228514 0.0036186492 0.0048543644 0.0022690738 0.0037325093 -19.228514 0 323000 -19.228514 -19.228514 -0.0032286896 -0.0050907089 -0.0041028464 -0.00049251346 -19.228514 0 323100 -19.228514 -19.228514 -0.0011143575 -0.0010978152 -0.00097668712 -0.0012685701 -19.228514 0 323147 -19.228514 -19.228514 1.3265599e-07 5.6613999e-05 -5.8378848e-05 2.1628171e-06 -19.228514 0 Loop time of 2.21858 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2284587206 -19.2285144725 -19.2285144725 Force two-norm initial, final = 0.0402447 4.04831e-07 Force max component initial, final = 0.0385283 2.45811e-07 Final line search alpha, max atom move = 0.5 1.22905e-07 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1332 | 2.1332 | 2.1332 | 0.0 | 96.15 Neigh | 0.017262 | 0.017262 | 0.017262 | 0.0 | 0.78 Comm | 0.017749 | 0.017749 | 0.017749 | 0.0 | 0.80 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.00 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.02 Other | | 0.04991 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323147 -19.227609 -19.227609 1.1091418 -0.62340998 0.54525425 3.405581 -19.227609 0 323200 -19.227616 -19.227616 -0.12093091 -0.071302163 -0.14204209 -0.14944847 -19.227616 0 323300 -19.227616 -19.227616 -0.006562719 -0.0045923107 -0.02094935 0.0058535032 -19.227616 0 323400 -19.227616 -19.227616 0.041879747 0.011822843 0.050606292 0.063210107 -19.227616 0 323500 -19.227616 -19.227616 0.002360425 0.066122236 -0.058444959 -0.00059600182 -19.227616 0 323600 -19.227616 -19.227616 -7.7323009e-05 -0.00032958764 -0.00037581205 0.00047343067 -19.227616 0 323700 -19.227616 -19.227616 -9.7345059e-05 -0.00046186629 0.00050723973 -0.00033740862 -19.227616 0 323800 -19.227616 -19.227616 2.9349418e-06 6.9028627e-06 -3.2069167e-06 5.1088794e-06 -19.227616 0 323853 -19.227616 -19.227616 -1.4626843e-08 -1.5663314e-08 -1.2763831e-08 -1.5453384e-08 -19.227616 0 Loop time of 4.40392 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2276086185 -19.2276160871 -19.2276160871 Force two-norm initial, final = 0.0149889 4.84286e-09 Force max component initial, final = 0.0143397 1.09126e-09 Final line search alpha, max atom move = 0.5 5.45631e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2633 | 4.2633 | 4.2633 | 0.0 | 96.81 Neigh | 0.0067694 | 0.0067694 | 0.0067694 | 0.0 | 0.15 Comm | 0.033629 | 0.033629 | 0.033629 | 0.0 | 0.76 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.02 Other | | 0.09934 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323853 -19.228314 -19.228314 -0.93104338 0.35658843 -0.44701867 -2.7026999 -19.228314 0 323900 -19.228318 -19.228318 0.081393256 0.029696348 0.073992242 0.14049118 -19.228318 0 324000 -19.228318 -19.228318 0.0001766543 0.00092710044 3.9892026e-05 -0.00043702956 -19.228318 0 324100 -19.228318 -19.228318 -0.00073188826 -0.00067418793 -0.0027485644 0.0012270875 -19.228318 0 324131 -19.228318 -19.228318 -0.00091640328 -0.0016868721 0.00011120429 -0.001173542 -19.228318 0 Loop time of 1.77616 on 1 procs for 278 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2283135989 -19.2283179524 -19.2283179524 Force two-norm initial, final = 0.0117939 8.69899e-06 Force max component initial, final = 0.0113806 7.10286e-06 Final line search alpha, max atom move = 1 7.10286e-06 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7205 | 1.7205 | 1.7205 | 0.0 | 96.87 Neigh | 0.0019617 | 0.0019617 | 0.0019617 | 0.0 | 0.11 Comm | 0.01332 | 0.01332 | 0.01332 | 0.0 | 0.75 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.02 Other | | 0.03997 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324131 -19.230585 -19.230585 -2.5831452 1.4589537 -1.2935475 -7.9148418 -19.230585 0 324200 -19.230629 -19.230629 0.25335074 0.49848877 0.80173117 -0.54016771 -19.230629 0 324300 -19.230629 -19.230629 0.00071682475 0.0037428919 0.0075905313 -0.009182949 -19.230629 0 324400 -19.230629 -19.230629 0.0062851409 0.01139874 0.019847644 -0.012390962 -19.230629 0 324500 -19.230629 -19.230629 -0.001953681 -0.0011458526 -0.00034668071 -0.0043685098 -19.230629 0 324600 -19.230629 -19.230629 8.7900794e-05 0.00035567018 0.00031605474 -0.00040802254 -19.230629 0 Loop time of 2.90871 on 1 procs for 469 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.230584894 -19.2306292908 -19.2306292908 Force two-norm initial, final = 0.0349024 2.64128e-06 Force max component initial, final = 0.0333269 1.71807e-06 Final line search alpha, max atom move = 1 1.71807e-06 Iterations, force evaluations = 469 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8064 | 2.8064 | 2.8064 | 0.0 | 96.48 Neigh | 0.013289 | 0.013289 | 0.013289 | 0.0 | 0.46 Comm | 0.022789 | 0.022789 | 0.022789 | 0.0 | 0.78 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.00 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.02 Other | | 0.06564 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324600 -19.234405 -19.234405 -4.5198101 2.2375428 -2.1184343 -13.678539 -19.234405 0 324700 -19.234532 -19.234532 -0.46664114 -0.63508482 -0.28224966 -0.48258895 -19.234532 0 324800 -19.234532 -19.234532 -0.015635228 -0.011871461 -0.055638106 0.020603882 -19.234532 0 324900 -19.234532 -19.234532 0.013381683 0.01675477 -0.0045735091 0.027963789 -19.234532 0 325000 -19.234532 -19.234532 0.0020546982 -0.022365667 0.014370466 0.014159296 -19.234532 0 325100 -19.234532 -19.234532 -0.0052277443 -0.0055316595 -0.0016340152 -0.0085175581 -19.234532 0 325200 -19.234532 -19.234532 0.00032620627 0.00025236999 0.00070426398 2.1984826e-05 -19.234532 0 325300 -19.234532 -19.234532 2.3254832e-06 1.0054263e-06 -4.8939474e-06 1.0864971e-05 -19.234532 0 325311 -19.234532 -19.234532 5.1044827e-09 7.7766924e-07 9.1831909e-07 -1.6806749e-06 -19.234532 0 Loop time of 4.35612 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2344045694 -19.2345323837 -19.2345323837 Force two-norm initial, final = 0.0599745 2.93557e-08 Force max component initial, final = 0.0575908 7.07624e-09 Final line search alpha, max atom move = 0.5 3.53812e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2034 | 4.2034 | 4.2034 | 0.0 | 96.49 Neigh | 0.02178 | 0.02178 | 0.02178 | 0.0 | 0.50 Comm | 0.03357 | 0.03357 | 0.03357 | 0.0 | 0.77 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.00 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.02 Other | | 0.09645 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325311 -19.239736 -19.239736 -6.4086219 2.8097578 -3.0817104 -18.953913 -19.239736 0 325400 -19.239981 -19.239981 -0.29846743 -0.3540848 -0.23452507 -0.30679243 -19.239981 0 325500 -19.239983 -19.239983 -0.00014682107 0.018671591 0.0043594034 -0.023471458 -19.239983 0 325600 -19.239983 -19.239983 0.00066863924 0.0079941838 -0.003654022 -0.0023342441 -19.239983 0 325628 -19.239983 -19.239983 0.00016064175 0.00011436873 0.00012202051 0.00024553602 -19.239983 0 Loop time of 2.00568 on 1 procs for 317 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2397361904 -19.2399832295 -19.2399832295 Force two-norm initial, final = 0.0829883 4.72616e-06 Force max component initial, final = 0.079789 1.08105e-06 Final line search alpha, max atom move = 1 1.08105e-06 Iterations, force evaluations = 317 633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9047 | 1.9047 | 1.9047 | 0.0 | 94.96 Neigh | 0.038609 | 0.038609 | 0.038609 | 0.0 | 1.92 Comm | 0.017333 | 0.017333 | 0.017333 | 0.0 | 0.86 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.02 Other | | 0.04462 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325628 -19.246478 -19.246478 -7.9866331 3.5726909 -4.081295 -23.451295 -19.246478 0 325700 -19.246853 -19.246853 -0.18397858 0.2512827 -0.10771334 -0.69550509 -19.246853 0 325800 -19.246864 -19.246864 -0.15758614 0.25727135 -0.0090561987 -0.72097358 -19.246864 0 325900 -19.246865 -19.246865 -0.060882896 0.10410312 -0.31021152 0.023459713 -19.246865 0 326000 -19.246865 -19.246865 0.10075743 0.10500671 0.094965073 0.10230049 -19.246865 0 326100 -19.246865 -19.246865 0.0019687235 -0.0047302573 -0.00070254255 0.01133897 -19.246865 0 326200 -19.246865 -19.246865 -0.036196675 -0.04751066 -0.019848592 -0.041230773 -19.246865 0 326300 -19.246865 -19.246865 0.00067125188 0.0011250086 0.0014548235 -0.0005660764 -19.246865 0 326400 -19.246865 -19.246865 -0.0017798159 -0.0049376417 -0.0028132275 0.0024114216 -19.246865 0 326483 -19.246865 -19.246865 -0.00011651738 -0.00017702725 -0.0001103525 -6.2172385e-05 -19.246865 0 Loop time of 5.28746 on 1 procs for 855 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2464784372 -19.2468650132 -19.2468650132 Force two-norm initial, final = 0.102919 9.16579e-07 Force max component initial, final = 0.0986992 7.44799e-07 Final line search alpha, max atom move = 1 7.44799e-07 Iterations, force evaluations = 855 1707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0976 | 5.0976 | 5.0976 | 0.0 | 96.41 Neigh | 0.030369 | 0.030369 | 0.030369 | 0.0 | 0.57 Comm | 0.041163 | 0.041163 | 0.041163 | 0.0 | 0.78 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.02 Other | | 0.1173 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326483 -19.254418 -19.254418 -9.1644525 4.3750502 -4.9274709 -26.940937 -19.254418 0 326500 -19.254858 -19.254858 -3.1785809 -4.738079 4.9822848 -9.7799484 -19.254858 0 326600 -19.254931 -19.254931 0.15874443 -0.18444344 0.11191326 0.54876346 -19.254931 0 326700 -19.254935 -19.254935 -0.12244716 -0.1688033 0.13677195 -0.33531012 -19.254935 0 326800 -19.254936 -19.254936 0.16226686 0.21150606 0.25785248 0.017442039 -19.254936 0 326900 -19.25494 -19.25494 -0.17705195 -0.22805158 -0.20855094 -0.094553335 -19.25494 0 327000 -19.25494 -19.25494 0.0006255845 0.0068645602 -0.0027344773 -0.0022533295 -19.25494 0 327100 -19.25494 -19.25494 -0.0011943039 -0.0063430436 0.0014798235 0.0012803083 -19.25494 0 327196 -19.25494 -19.25494 3.1184474e-06 -1.5419683e-05 -7.581952e-06 3.2356977e-05 -19.25494 0 Loop time of 4.50836 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2544184812 -19.2549400392 -19.2549400392 Force two-norm initial, final = 0.118574 6.25988e-07 Force max component initial, final = 0.113354 1.36148e-07 Final line search alpha, max atom move = 0.5 6.80739e-08 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3241 | 4.3241 | 4.3241 | 0.0 | 95.91 Neigh | 0.044836 | 0.044836 | 0.044836 | 0.0 | 0.99 Comm | 0.037738 | 0.037738 | 0.037738 | 0.0 | 0.84 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.02 Other | | 0.1008 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43530 ave 43530 max 43530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43530 Ave neighs/atom = 375.259 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327196 -19.263136 -19.263136 -10.059918 4.908478 -5.7385344 -29.349696 -19.263136 0 327200 -19.26329 -19.26329 -7.6542664 -1.1586366 17.827682 -39.631845 -19.26329 0 327300 -19.263734 -19.263734 -0.77617442 -1.7751339 -0.32572187 -0.22766752 -19.263734 0 327400 -19.263748 -19.263748 0.039752083 0.40238413 -0.41633776 0.13320988 -19.263748 0 327500 -19.26375 -19.26375 0.04247106 0.11109024 -0.09813967 0.11446261 -19.26375 0 327600 -19.263752 -19.263752 -0.063551312 -0.0779158 -0.067578467 -0.045159669 -19.263752 0 327700 -19.263752 -19.263752 0.017691684 0.016028826 0.013726745 0.023319482 -19.263752 0 327800 -19.263752 -19.263752 0.0011155806 -0.011701425 -0.011968576 0.027016743 -19.263752 0 327900 -19.263752 -19.263752 7.9715749e-05 -0.0056043064 0.0065818773 -0.00073842359 -19.263752 0 328000 -19.263752 -19.263752 -0.00054900234 -0.00083399004 -0.0012901244 0.00047710746 -19.263752 0 328100 -19.263752 -19.263752 -4.5540277e-05 8.4344112e-05 -3.6756167e-05 -0.00018420877 -19.263752 0 328200 -19.263752 -19.263752 0.00016672264 0.00019126433 0.00014811753 0.00016078606 -19.263752 0 328253 -19.263752 -19.263752 -7.4008607e-09 1.2068366e-06 -1.3855498e-06 1.5651059e-07 -19.263752 0 Loop time of 6.63242 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2631361295 -19.2637516228 -19.2637516228 Force two-norm initial, final = 0.12948 1.06971e-07 Force max component initial, final = 0.12345 2.47587e-08 Final line search alpha, max atom move = 0.5 1.23794e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3865 | 6.3865 | 6.3865 | 0.0 | 96.29 Neigh | 0.043581 | 0.043581 | 0.043581 | 0.0 | 0.66 Comm | 0.052397 | 0.052397 | 0.052397 | 0.0 | 0.79 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.0011413 | 0.0011413 | 0.0011413 | 0.0 | 0.02 Other | | 0.1486 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43546 ave 43546 max 43546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43546 Ave neighs/atom = 375.397 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328253 -19.271872 -19.271872 -9.625516 5.5946614 -6.2992469 -28.171963 -19.271872 0 328300 -19.272423 -19.272423 -0.21315818 -0.62007423 0.32759767 -0.34699798 -19.272423 0 328400 -19.272462 -19.272462 0.43850489 0.044912359 0.5783665 0.69223581 -19.272462 0 328500 -19.272463 -19.272463 0.057444107 0.026230296 0.064828233 0.081273792 -19.272463 0 328600 -19.272463 -19.272463 0.14094588 0.11434294 0.22976164 0.078733048 -19.272463 0 328700 -19.272465 -19.272465 -0.00023933327 -0.00067634198 0.00094316478 -0.00098482262 -19.272465 0 328800 -19.272465 -19.272465 0.0013702418 -5.925016e-05 0.0031333998 0.0010365756 -19.272465 0 328900 -19.272465 -19.272465 3.9200267e-06 -2.4938742e-05 -1.3684946e-05 5.0383768e-05 -19.272465 0 328964 -19.272465 -19.272465 2.2069263e-08 2.6608697e-06 4.4787119e-07 -3.0425331e-06 -19.272465 0 Loop time of 4.42817 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.271872068 -19.2724646026 -19.2724646026 Force two-norm initial, final = 0.12565 7.0152e-08 Force max component initial, final = 0.118456 1.54509e-08 Final line search alpha, max atom move = 0.5 7.72547e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2447 | 4.2447 | 4.2447 | 0.0 | 95.86 Neigh | 0.048134 | 0.048134 | 0.048134 | 0.0 | 1.09 Comm | 0.036187 | 0.036187 | 0.036187 | 0.0 | 0.82 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.00 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.02 Other | | 0.09823 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43554 ave 43554 max 43554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43554 Ave neighs/atom = 375.466 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328964 -19.279361 -19.279361 -8.2160097 5.9520316 -6.5591563 -24.040904 -19.279361 0 329000 -19.279751 -19.279751 1.9540341 1.7012141 1.4498353 2.711053 -19.279751 0 329100 -19.279784 -19.279784 0.063293956 0.056905644 0.10377179 0.029204435 -19.279784 0 329200 -19.279785 -19.279785 -0.14469472 -0.026348084 -0.045227706 -0.36250838 -19.279785 0 329300 -19.279785 -19.279785 0.016452816 0.058138112 0.012096715 -0.02087638 -19.279785 0 329400 -19.279785 -19.279785 -0.0022437042 -0.00050871309 -0.0070006791 0.00077827971 -19.279785 0 329500 -19.279785 -19.279785 0.0011915936 0.00077190561 0.0011360006 0.0016668745 -19.279785 0 329600 -19.279785 -19.279785 -0.0012287882 -0.00077441646 -0.0010459203 -0.0018660278 -19.279785 0 329700 -19.279785 -19.279785 0.0033886724 0.0015406932 0.0034797774 0.0051455465 -19.279785 0 329800 -19.279785 -19.279785 6.6858638e-05 0.0002056227 0.00046804111 -0.0004730879 -19.279785 0 329900 -19.279785 -19.279785 -0.00023745333 -0.00014647122 -0.00027936553 -0.00028652323 -19.279785 0 330000 -19.279785 -19.279785 9.0011513e-07 -5.2465511e-06 -2.3141154e-05 3.1088051e-05 -19.279785 0 330017 -19.279785 -19.279785 1.4029799e-06 4.6857803e-06 3.6359668e-06 -4.1128074e-06 -19.279785 0 Loop time of 6.58176 on 1 procs for 1053 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2793609699 -19.2797854769 -19.2797854769 Force two-norm initial, final = 0.109359 3.28529e-08 Force max component initial, final = 0.101054 1.96875e-08 Final line search alpha, max atom move = 1 1.96875e-08 Iterations, force evaluations = 1053 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3542 | 6.3542 | 6.3542 | 0.0 | 96.54 Neigh | 0.027499 | 0.027499 | 0.027499 | 0.0 | 0.42 Comm | 0.051111 | 0.051111 | 0.051111 | 0.0 | 0.78 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0011625 | 0.0011625 | 0.0011625 | 0.0 | 0.02 Other | | 0.1475 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43614 ave 43614 max 43614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43614 Ave neighs/atom = 375.983 Neighbor list builds = 33 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330017 -19.283912 -19.283912 -4.7322876 6.1969704 -6.2429 -14.150933 -19.283912 0 330100 -19.284057 -19.284057 -0.11801189 -0.085645325 -0.29585262 0.027462277 -19.284057 0 330200 -19.28406 -19.28406 -0.29485417 0.032985782 -0.42637087 -0.49117742 -19.28406 0 330300 -19.284061 -19.284061 -0.14663959 -0.060990771 -0.21581469 -0.1631133 -19.284061 0 330400 -19.284063 -19.284063 0.05221817 0.058069622 0.055163206 0.043421682 -19.284063 0 330500 -19.284063 -19.284063 -0.004800297 -0.011838569 -0.0066770091 0.0041146871 -19.284063 0 330600 -19.284063 -19.284063 -0.019492147 -0.023721273 -0.013576452 -0.021178717 -19.284063 0 330700 -19.284063 -19.284063 -0.00031613867 0.00042330196 0.00013291334 -0.0015046313 -19.284063 0 330800 -19.284063 -19.284063 -0.0013411778 -0.00097141777 -0.00095494965 -0.0020971659 -19.284063 0 330900 -19.284063 -19.284063 0.00071929537 0.0011384193 0.0012899714 -0.00027050456 -19.284063 0 331000 -19.284063 -19.284063 4.2177819e-05 -2.5296721e-05 -3.1751853e-05 0.00018358203 -19.284063 0 331100 -19.284063 -19.284063 -9.1996666e-05 -0.00018357634 5.3611036e-05 -0.00014602469 -19.284063 0 331200 -19.284063 -19.284063 -7.464016e-06 -1.3304281e-05 -4.534921e-06 -4.552846e-06 -19.284063 0 331300 -19.284063 -19.284063 -8.9794817e-08 1.8964175e-07 -2.3736259e-07 -2.2166361e-07 -19.284063 0 331400 -19.284063 -19.284063 -1.4339631e-08 1.9625541e-08 -5.2801815e-09 -5.7364254e-08 -19.284063 0 331436 -19.284063 -19.284063 1.3003302e-09 1.0527186e-09 5.8137153e-10 2.2669004e-09 -19.284063 0 Loop time of 8.86161 on 1 procs for 1419 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.283911558 -19.2840630651 -19.2840630651 Force two-norm initial, final = 0.0709488 1.12772e-11 Force max component initial, final = 0.0594666 9.52668e-12 Final line search alpha, max atom move = 1 9.52668e-12 Iterations, force evaluations = 1419 2832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5649 | 8.5649 | 8.5649 | 0.0 | 96.65 Neigh | 0.027192 | 0.027192 | 0.027192 | 0.0 | 0.31 Comm | 0.067967 | 0.067967 | 0.067967 | 0.0 | 0.77 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.00 Modify | 0.0015905 | 0.0015905 | 0.0015905 | 0.0 | 0.02 Other | | 0.1997 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43534 ave 43534 max 43534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43534 Ave neighs/atom = 375.293 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331436 -19.283788 -19.283788 0.42797212 5.9497229 -5.2478313 0.58202477 -19.283788 0 331500 -19.283791 -19.283791 0.01505606 0.001073059 0.028357699 0.015737422 -19.283791 0 331600 -19.283791 -19.283791 0.00033444591 0.00084952477 0.000383519 -0.00022970603 -19.283791 0 331700 -19.283791 -19.283791 0.00027124274 0.00042127845 0.00018571849 0.00020673128 -19.283791 0 331800 -19.283791 -19.283791 -1.2493587e-05 0.0001521373 -0.00016591118 -2.3706881e-05 -19.283791 0 331900 -19.283791 -19.283791 -5.1607184e-05 0.00012892836 -6.5752731e-06 -0.00027717464 -19.283791 0 332000 -19.283791 -19.283791 2.8652632e-06 1.3113166e-06 2.9027125e-06 4.3817605e-06 -19.283791 0 332100 -19.283791 -19.283791 -7.0063544e-06 -5.7150455e-06 -1.0782295e-05 -4.5217232e-06 -19.283791 0 332142 -19.283791 -19.283791 -1.4939338e-09 5.1333785e-09 -1.7816449e-08 8.2012691e-09 -19.283791 0 Loop time of 4.3337 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.283788337 -19.2837912871 -19.2837912871 Force two-norm initial, final = 0.0334266 2.03116e-09 Force max component initial, final = 0.0249989 4.22641e-10 Final line search alpha, max atom move = 0.5 2.1132e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2042 | 4.2042 | 4.2042 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032177 | 0.032177 | 0.032177 | 0.0 | 0.74 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.02 Other | | 0.09634 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43510 ave 43510 max 43510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43510 Ave neighs/atom = 375.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332142 -19.278211 -19.278211 6.631143 5.1944273 -3.7706375 18.469639 -19.278211 0 332200 -19.278421 -19.278421 0.65293315 1.0099162 0.5081151 0.44076812 -19.278421 0 332300 -19.278438 -19.278438 -0.011528867 -0.41289132 0.14398509 0.23431963 -19.278438 0 332400 -19.278439 -19.278439 -0.024311625 -0.071090113 0.0026813054 -0.0045260662 -19.278439 0 332500 -19.278439 -19.278439 0.015269908 0.027956741 0.0028595036 0.01499348 -19.278439 0 332600 -19.278439 -19.278439 -0.0038064708 -0.0011215081 -0.0064085496 -0.0038893547 -19.278439 0 332700 -19.278439 -19.278439 -0.0067365076 -0.0059761422 -0.0074930257 -0.006740355 -19.278439 0 332800 -19.278439 -19.278439 -0.0011850602 -0.002885832 0.00062772057 -0.0012970691 -19.278439 0 332900 -19.278439 -19.278439 -0.00011276813 3.4202669e-05 3.1932208e-06 -0.00037570027 -19.278439 0 333000 -19.278439 -19.278439 -0.00038249256 -0.0001086439 -0.00019972633 -0.00083910746 -19.278439 0 333100 -19.278439 -19.278439 -0.00020153995 -0.00014680419 -0.00015871439 -0.00029910128 -19.278439 0 333199 -19.278439 -19.278439 -1.3834104e-06 -1.5182686e-05 2.2062955e-05 -1.10305e-05 -19.278439 0 Loop time of 6.49792 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2782114623 -19.2784388518 -19.2784388518 Force two-norm initial, final = 0.083499 7.25998e-07 Force max component initial, final = 0.0776048 1.87738e-07 Final line search alpha, max atom move = 0.5 9.38689e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2797 | 6.2797 | 6.2797 | 0.0 | 96.64 Neigh | 0.023072 | 0.023072 | 0.023072 | 0.0 | 0.36 Comm | 0.04966 | 0.04966 | 0.04966 | 0.0 | 0.76 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.00 Modify | 0.0011542 | 0.0011542 | 0.0011542 | 0.0 | 0.02 Other | | 0.1441 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43498 ave 43498 max 43498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43498 Ave neighs/atom = 374.983 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333199 -19.268044 -19.268044 12.214889 3.6396352 -1.9500131 34.955044 -19.268044 0 333200 -19.268079 -19.268079 -6.8492262 -7.8541529 -9.3820197 -3.3115059 -19.268079 0 333300 -19.268802 -19.268802 -0.1974029 -0.25033859 -0.39695981 0.055089692 -19.268802 0 333400 -19.268817 -19.268817 0.28862128 0.40171574 0.3200231 0.144125 -19.268817 0 333500 -19.268817 -19.268817 -0.030277878 -0.011208744 -0.036949875 -0.042675014 -19.268817 0 333600 -19.268817 -19.268817 -0.025019416 -0.0034938704 -0.0020848471 -0.069479529 -19.268817 0 333700 -19.268817 -19.268817 0.0091675194 0.0098120292 0.0062507681 0.011439761 -19.268817 0 333800 -19.268817 -19.268817 5.4752614e-05 0.0037997993 0.0012059122 -0.0048414537 -19.268817 0 333900 -19.268817 -19.268817 7.0800036e-05 4.7552911e-05 -5.2811708e-05 0.0002176589 -19.268817 0 334000 -19.268817 -19.268817 -3.6462502e-06 -4.2454509e-05 -2.9641492e-05 6.115725e-05 -19.268817 0 334088 -19.268817 -19.268817 -5.2859912e-07 1.5141648e-08 1.5411183e-06 -3.1420573e-06 -19.268817 0 Loop time of 5.47086 on 1 procs for 889 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2680436849 -19.2688174692 -19.2688174692 Force two-norm initial, final = 0.150589 1.54408e-08 Force max component initial, final = 0.1469 1.32036e-08 Final line search alpha, max atom move = 1 1.32036e-08 Iterations, force evaluations = 889 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2636 | 5.2636 | 5.2636 | 0.0 | 96.21 Neigh | 0.041775 | 0.041775 | 0.041775 | 0.0 | 0.76 Comm | 0.043223 | 0.043223 | 0.043223 | 0.0 | 0.79 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.02 Other | | 0.1211 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43490 ave 43490 max 43490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43490 Ave neighs/atom = 374.914 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334088 -19.255272 -19.255272 16.166341 1.9514524 -0.44603082 46.993603 -19.255272 0 334100 -19.25632 -19.25632 -11.688024 -11.041577 -12.148751 -11.873743 -19.25632 0 334200 -19.256582 -19.256582 -0.11914765 0.10458793 -0.084201874 -0.37782902 -19.256582 0 334300 -19.256587 -19.256587 -0.012804502 0.01689296 -0.029552934 -0.025753533 -19.256587 0 334400 -19.256587 -19.256587 -0.0072254631 -0.050229461 -0.0074054093 0.035958481 -19.256587 0 334500 -19.256587 -19.256587 -0.00046048893 -0.0004991125 0.00017902817 -0.0010613825 -19.256587 0 334600 -19.256587 -19.256587 0.00014564392 -0.00062481283 0.0004734262 0.0005883184 -19.256587 0 334700 -19.256587 -19.256587 7.0213533e-05 3.2431358e-05 5.2649489e-05 0.00012555975 -19.256587 0 334800 -19.256587 -19.256587 -1.8205214e-05 -1.8543136e-05 -1.862489e-05 -1.7447615e-05 -19.256587 0 334900 -19.256587 -19.256587 -3.2406635e-07 -4.2529562e-07 -2.2192385e-07 -3.2497959e-07 -19.256587 0 334932 -19.256587 -19.256587 -4.7339815e-08 -7.0684576e-09 -1.0515977e-07 -2.9791218e-08 -19.256587 0 Loop time of 5.3878 on 1 procs for 844 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.255272389 -19.2565869192 -19.2565869192 Force two-norm initial, final = 0.201218 1.11907e-09 Force max component initial, final = 0.19756 4.42282e-10 Final line search alpha, max atom move = 1 4.42282e-10 Iterations, force evaluations = 844 1685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1647 | 5.1647 | 5.1647 | 0.0 | 95.86 Neigh | 0.057114 | 0.057114 | 0.057114 | 0.0 | 1.06 Comm | 0.044186 | 0.044186 | 0.044186 | 0.0 | 0.82 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.02 Other | | 0.1206 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43498 ave 43498 max 43498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43498 Ave neighs/atom = 374.983 Neighbor list builds = 66 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334932 -19.241847 -19.241847 17.431601 -0.18443226 0.49752907 51.981707 -19.241847 0 335000 -19.243376 -19.243376 0.51202016 0.60982795 0.44498332 0.48124919 -19.243376 0 335100 -19.243421 -19.243421 -0.11484332 -0.10771084 -0.090846033 -0.14597309 -19.243421 0 335200 -19.243421 -19.243421 0.0042445153 -0.030254894 -0.011703284 0.054691724 -19.243421 0 335300 -19.243421 -19.243421 -0.066560439 -0.090803771 0.053239008 -0.16211655 -19.243421 0 335400 -19.243421 -19.243421 0.030067884 0.030975888 0.047008096 0.012219667 -19.243421 0 335500 -19.243421 -19.243421 -0.00047442653 -0.00396087 -0.00073190008 0.0032694905 -19.243421 0 335600 -19.243421 -19.243421 -6.9985234e-05 -0.011655075 0.0047310921 0.0067140275 -19.243421 0 335700 -19.243421 -19.243421 -5.3367404e-05 -0.00035755043 6.7865806e-05 0.00012958241 -19.243421 0 335800 -19.243421 -19.243421 1.6706144e-06 -1.082955e-06 5.536942e-06 5.5785619e-07 -19.243421 0 335860 -19.243421 -19.243421 1.1717602e-05 2.4660891e-05 -8.7824896e-06 1.9274404e-05 -19.243421 0 Loop time of 5.87462 on 1 procs for 928 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2418472064 -19.243420904 -19.243420904 Force two-norm initial, final = 0.222458 1.37041e-07 Force max component initial, final = 0.218631 1.03788e-07 Final line search alpha, max atom move = 1 1.03788e-07 Iterations, force evaluations = 928 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6411 | 5.6411 | 5.6411 | 0.0 | 96.02 Neigh | 0.053075 | 0.053075 | 0.053075 | 0.0 | 0.90 Comm | 0.047319 | 0.047319 | 0.047319 | 0.0 | 0.81 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.00 Modify | 0.0010417 | 0.0010417 | 0.0010417 | 0.0 | 0.02 Other | | 0.1319 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335860 -19.228986 -19.228986 17.374959 -1.3437276 1.110837 52.357768 -19.228986 0 335900 -19.230422 -19.230422 0.58991484 0.33833449 0.92628236 0.50512769 -19.230422 0 336000 -19.230545 -19.230545 -0.13056195 -0.022917242 -0.48057818 0.11180959 -19.230545 0 336100 -19.230546 -19.230546 -0.17453544 -0.17531008 -0.15622768 -0.19206856 -19.230546 0 336200 -19.230546 -19.230546 0.028794007 0.0089198053 0.020903977 0.05655824 -19.230546 0 336300 -19.230546 -19.230546 0.0032979437 0.0054419543 0.0034472403 0.0010046366 -19.230546 0 336400 -19.230546 -19.230546 0.00027568588 -0.0017301709 0.0043950442 -0.0018378158 -19.230546 0 336500 -19.230546 -19.230546 -2.5922687e-05 2.3867809e-05 -6.0909593e-05 -4.0726278e-05 -19.230546 0 336566 -19.230546 -19.230546 -3.5021041e-09 -1.9203375e-08 4.138586e-08 -3.2688798e-08 -19.230546 0 Loop time of 4.40581 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2289862896 -19.2305460476 -19.2305460476 Force two-norm initial, final = 0.224175 2.43895e-08 Force max component initial, final = 0.220326 5.83933e-09 Final line search alpha, max atom move = 0.5 2.91967e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.208 | 4.208 | 4.208 | 0.0 | 95.51 Neigh | 0.061559 | 0.061559 | 0.061559 | 0.0 | 1.40 Comm | 0.037227 | 0.037227 | 0.037227 | 0.0 | 0.84 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.02 Other | | 0.09814 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 69 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336566 -19.217317 -19.217317 16.114446 -2.2197465 1.3150458 49.24804 -19.217317 0 336600 -19.218565 -19.218565 0.49057665 0.15546572 0.8132431 0.50302112 -19.218565 0 336700 -19.218684 -19.218684 0.42159703 -0.91707484 1.2263973 0.95546862 -19.218684 0 336800 -19.218689 -19.218689 -0.056951649 -0.048038231 -0.033920548 -0.088896167 -19.218689 0 336900 -19.218689 -19.218689 -0.0045698168 -0.01588687 -0.030705274 0.032882694 -19.218689 0 337000 -19.218689 -19.218689 0.028834431 0.017557233 0.040269437 0.028676622 -19.218689 0 337100 -19.218689 -19.218689 0.011018562 0.017121182 0.0071869978 0.0087475063 -19.218689 0 337200 -19.218689 -19.218689 0.00083578449 0.00082551241 0.00084111108 0.00084072997 -19.218689 0 337277 -19.218689 -19.218689 1.0643671e-07 2.8601729e-06 -9.3610772e-06 6.8202144e-06 -19.218689 0 Loop time of 4.54117 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2173167959 -19.2186889092 -19.2186889092 Force two-norm initial, final = 0.211038 1.30728e-07 Force max component initial, final = 0.207349 3.94311e-08 Final line search alpha, max atom move = 0.5 1.97155e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3402 | 4.3402 | 4.3402 | 0.0 | 95.57 Neigh | 0.061303 | 0.061303 | 0.061303 | 0.0 | 1.35 Comm | 0.037855 | 0.037855 | 0.037855 | 0.0 | 0.83 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.02 Other | | 0.1009 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337277 -19.207145 -19.207145 14.473255 -2.288158 1.3994579 44.308464 -19.207145 0 337300 -19.208107 -19.208107 -1.0344049 -3.7381876 -0.69075081 1.3257237 -19.208107 0 337400 -19.208242 -19.208242 -0.040507605 -0.023059092 -0.044062988 -0.054400735 -19.208242 0 337500 -19.208244 -19.208244 0.020552877 0.036521554 0.029626387 -0.0044893095 -19.208244 0 337600 -19.208244 -19.208244 0.015066859 -0.039784442 -0.017699576 0.1026846 -19.208244 0 337700 -19.208244 -19.208244 -0.0040563343 0.0039854194 0.0039289587 -0.020083381 -19.208244 0 337800 -19.208244 -19.208244 -0.0003676102 0.00050525095 0.00041196826 -0.0020200498 -19.208244 0 337900 -19.208244 -19.208244 0.00026302498 0.00043638163 0.00050517708 -0.00015248378 -19.208244 0 337988 -19.208244 -19.208244 3.6287516e-08 1.368563e-06 -2.8911494e-06 1.631449e-06 -19.208244 0 Loop time of 4.42315 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2071451654 -19.2082444528 -19.2082444528 Force two-norm initial, final = 0.18995 8.22349e-08 Force max component initial, final = 0.186649 2.17003e-08 Final line search alpha, max atom move = 0.5 1.08501e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2281 | 4.2281 | 4.2281 | 0.0 | 95.59 Neigh | 0.058699 | 0.058699 | 0.058699 | 0.0 | 1.33 Comm | 0.036892 | 0.036892 | 0.036892 | 0.0 | 0.83 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.00 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.02 Other | | 0.09851 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 66 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337988 -19.198529 -19.198529 11.997838 -2.9853225 1.0879589 37.890877 -19.198529 0 338000 -19.199179 -19.199179 -5.5724483 -5.3533708 -5.9028769 -5.4610972 -19.199179 0 338100 -19.199343 -19.199343 -0.8787689 -0.63559934 -0.70141463 -1.2992927 -19.199343 0 338200 -19.199344 -19.199344 -0.049016516 -0.13957288 -0.09800111 0.090524441 -19.199344 0 338300 -19.199344 -19.199344 0.029482704 0.020189174 0.025824923 0.042434014 -19.199344 0 338400 -19.199344 -19.199344 -0.005139715 -0.0096325343 -0.0022913282 -0.0034952824 -19.199344 0 338500 -19.199344 -19.199344 -0.00054308648 -9.8490933e-05 -0.00076830026 -0.00076246824 -19.199344 0 338600 -19.199344 -19.199344 -0.00010370413 -2.8359217e-05 -0.00030689826 2.4145085e-05 -19.199344 0 338694 -19.199344 -19.199344 -1.0831678e-08 2.6150703e-07 -3.0971058e-07 1.5708513e-08 -19.199344 0 Loop time of 4.48039 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1985288465 -19.1993442412 -19.1993442412 Force two-norm initial, final = 0.162748 2.58417e-08 Force max component initial, final = 0.15969 6.18613e-09 Final line search alpha, max atom move = 0.5 3.09306e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.307 | 4.307 | 4.307 | 0.0 | 96.13 Neigh | 0.036728 | 0.036728 | 0.036728 | 0.0 | 0.82 Comm | 0.035696 | 0.035696 | 0.035696 | 0.0 | 0.80 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.02 Other | | 0.09996 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338694 -19.19144 -19.19144 9.808396 -2.798257 0.90728956 31.316156 -19.19144 0 338700 -19.191818 -19.191818 -5.9171098 -10.4573 -11.3106 4.0165703 -19.191818 0 338800 -19.191994 -19.191994 -0.30656143 -0.44238956 0.41636405 -0.89365877 -19.191994 0 338900 -19.192001 -19.192001 0.056374046 0.24476795 -0.29124248 0.21559667 -19.192001 0 339000 -19.192002 -19.192002 -0.062261238 -0.34181119 0.068643884 0.086383591 -19.192002 0 339100 -19.192005 -19.192005 0.20745432 0.28557083 0.04334497 0.29344717 -19.192005 0 339200 -19.192006 -19.192006 0.050283288 -0.014732389 0.13152263 0.034059619 -19.192006 0 339300 -19.192006 -19.192006 0.046220437 0.079679718 0.027531525 0.031450069 -19.192006 0 339400 -19.192006 -19.192006 0.0011438713 0.00090735274 0.0016902171 0.00083404409 -19.192006 0 339500 -19.192006 -19.192006 0.0029298886 0.0039804563 0.0030930521 0.0017161575 -19.192006 0 339600 -19.192006 -19.192006 -5.9444375e-05 -6.1397568e-05 -5.1575858e-05 -6.5359699e-05 -19.192006 0 339700 -19.192006 -19.192006 1.7447893e-05 1.5542245e-05 2.0174027e-05 1.6627407e-05 -19.192006 0 339751 -19.192006 -19.192006 -1.7358952e-09 -1.8085756e-09 -2.9560706e-09 -4.430395e-10 -19.192006 0 Loop time of 6.63433 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1914402708 -19.1920056542 -19.1920056542 Force two-norm initial, final = 0.134653 7.12006e-10 Force max component initial, final = 0.132035 1.28718e-10 Final line search alpha, max atom move = 0.5 6.43591e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3992 | 6.3992 | 6.3992 | 0.0 | 96.46 Neigh | 0.035041 | 0.035041 | 0.035041 | 0.0 | 0.53 Comm | 0.051153 | 0.051153 | 0.051153 | 0.0 | 0.77 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.0011625 | 0.0011625 | 0.0011625 | 0.0 | 0.02 Other | | 0.1476 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339751 -19.185843 -19.185843 7.798494 -2.3363398 0.88369225 24.84813 -19.185843 0 339800 -19.186191 -19.186191 0.097552283 0.072193307 0.12780685 0.092656687 -19.186191 0 339900 -19.186202 -19.186202 -0.14192817 -0.095727904 -0.33425378 0.0041971618 -19.186202 0 340000 -19.186202 -19.186202 -0.064583392 -0.018290971 -0.00097229149 -0.17448691 -19.186202 0 340100 -19.186203 -19.186203 -0.066733013 -0.15249609 -0.047393907 -0.00030903951 -19.186203 0 340200 -19.186203 -19.186203 0.0052590329 0.00031977109 0.0075027239 0.0079546037 -19.186203 0 340300 -19.186203 -19.186203 2.3945388e-05 0.00013393148 9.2669045e-05 -0.00015476436 -19.186203 0 340400 -19.186203 -19.186203 -5.7208536e-06 -4.0711795e-06 -1.3624691e-05 5.3330931e-07 -19.186203 0 340464 -19.186203 -19.186203 -1.7369892e-09 -5.1772288e-07 5.4824785e-07 -3.573594e-08 -19.186203 0 Loop time of 4.54262 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1858430661 -19.1862027021 -19.1862027021 Force two-norm initial, final = 0.106918 4.87438e-09 Force max component initial, final = 0.104801 2.31292e-09 Final line search alpha, max atom move = 0.5 1.15646e-09 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3815 | 4.3815 | 4.3815 | 0.0 | 96.45 Neigh | 0.023834 | 0.023834 | 0.023834 | 0.0 | 0.52 Comm | 0.035242 | 0.035242 | 0.035242 | 0.0 | 0.78 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.02 Other | | 0.1011 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340464 -19.181684 -19.181684 5.7854435 -1.7900681 0.60108078 18.545318 -19.181684 0 340500 -19.181875 -19.181875 -0.11014479 0.12120616 -0.31137343 -0.1402671 -19.181875 0 340600 -19.181886 -19.181886 0.019915712 0.12545382 -0.057698931 -0.0080077494 -19.181886 0 340700 -19.181886 -19.181886 0.0034009821 0.0064256622 -0.0023342238 0.0061115078 -19.181886 0 340800 -19.181886 -19.181886 0.00025996389 0.00045627278 0.00011701929 0.00020659961 -19.181886 0 340900 -19.181886 -19.181886 -9.7199703e-05 -6.2244953e-05 4.4649375e-05 -0.00027400353 -19.181886 0 341000 -19.181886 -19.181886 7.7582726e-05 2.7463808e-05 0.00014662528 5.8659091e-05 -19.181886 0 341100 -19.181886 -19.181886 1.1810797e-06 -8.7850941e-07 -1.5532426e-06 5.974991e-06 -19.181886 0 341200 -19.181886 -19.181886 1.0329407e-05 1.0166796e-05 1.5965747e-05 4.8556764e-06 -19.181886 0 341300 -19.181886 -19.181886 -3.9104966e-10 1.3896076e-06 1.6566143e-07 -1.5564422e-06 -19.181886 0 341350 -19.181886 -19.181886 2.1188269e-07 -1.6166271e-08 -1.7404057e-08 6.6921839e-07 -19.181886 0 Loop time of 5.54674 on 1 procs for 886 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1816841937 -19.1818860627 -19.1818860627 Force two-norm initial, final = 0.0798053 2.85393e-09 Force max component initial, final = 0.0782403 2.82335e-09 Final line search alpha, max atom move = 1 2.82335e-09 Iterations, force evaluations = 886 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3646 | 5.3646 | 5.3646 | 0.0 | 96.72 Neigh | 0.014929 | 0.014929 | 0.014929 | 0.0 | 0.27 Comm | 0.041769 | 0.041769 | 0.041769 | 0.0 | 0.75 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.00 Modify | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.02 Other | | 0.1243 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341350 -19.178915 -19.178915 3.7784315 -1.3549926 0.3643267 12.32596 -19.178915 0 341400 -19.179003 -19.179003 -0.040931736 -0.20766906 0.0050285764 0.079845275 -19.179003 0 341500 -19.179006 -19.179006 0.017589884 0.02597992 0.016055059 0.010734672 -19.179006 0 341600 -19.179006 -19.179006 -0.018099288 -0.034651759 -0.022692104 0.0030459982 -19.179006 0 341700 -19.179006 -19.179006 0.0069404641 0.0081062936 0.0093509448 0.0033641541 -19.179006 0 341800 -19.179006 -19.179006 0.0021721035 0.0037805737 -0.0015586907 0.0042944275 -19.179006 0 341900 -19.179006 -19.179006 0.0010569918 -0.00035797772 0.0015900188 0.0019389343 -19.179006 0 342000 -19.179006 -19.179006 0.001997806 0.0028605741 -0.00013193092 0.0032647749 -19.179006 0 342100 -19.179006 -19.179006 -0.0006814909 -0.003542784 2.2411263e-05 0.0014759 -19.179006 0 342200 -19.179006 -19.179006 -2.5719122e-05 -6.1100571e-05 -1.4261983e-05 -1.7948108e-06 -19.179006 0 342206 -19.179006 -19.179006 -2.3467358e-05 -2.755456e-05 1.2115688e-05 -5.4963202e-05 -19.179006 0 Loop time of 5.4127 on 1 procs for 856 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1789149996 -19.1790055686 -19.1790055686 Force two-norm initial, final = 0.0531081 2.81722e-07 Force max component initial, final = 0.0520128 2.31933e-07 Final line search alpha, max atom move = 1 2.31933e-07 Iterations, force evaluations = 856 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2279 | 5.2279 | 5.2279 | 0.0 | 96.59 Neigh | 0.019193 | 0.019193 | 0.019193 | 0.0 | 0.35 Comm | 0.041844 | 0.041844 | 0.041844 | 0.0 | 0.77 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.00 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.02 Other | | 0.1226 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342206 -19.177509 -19.177509 2.1405247 -0.31810823 0.2445789 6.4951034 -19.177509 0 342300 -19.177534 -19.177534 -0.27327683 -0.38011377 -0.30123668 -0.13848006 -19.177534 0 342400 -19.177534 -19.177534 -0.0092312897 -0.012052699 -0.020733914 0.005092744 -19.177534 0 342500 -19.177534 -19.177534 0.0070299401 0.00091320604 -0.023779821 0.043956435 -19.177534 0 342600 -19.177534 -19.177534 0.0029691395 0.012662411 0.0031546101 -0.0069096028 -19.177534 0 342700 -19.177534 -19.177534 -0.0038035625 -0.0032561264 -0.0033888145 -0.0047657466 -19.177534 0 342800 -19.177534 -19.177534 -5.5739988e-06 -0.0011572917 -0.00033636981 0.0014769395 -19.177534 0 342900 -19.177534 -19.177534 0.0013454651 0.0017999704 0.0010127567 0.0012236683 -19.177534 0 342922 -19.177534 -19.177534 -5.2908506e-06 7.6785193e-05 -8.9983375e-05 -2.6743693e-06 -19.177534 0 Loop time of 4.49857 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1775093657 -19.177533871 -19.177533871 Force two-norm initial, final = 0.0278413 1.05271e-06 Force max component initial, final = 0.0274119 3.79794e-07 Final line search alpha, max atom move = 0.5 1.89897e-07 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.355 | 4.355 | 4.355 | 0.0 | 96.81 Neigh | 0.006036 | 0.006036 | 0.006036 | 0.0 | 0.13 Comm | 0.034236 | 0.034236 | 0.034236 | 0.0 | 0.76 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.00 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.02 Other | | 0.1023 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342922 -19.177449 -19.177449 0.081764202 -0.0080040852 -0.018211416 0.27150811 -19.177449 0 343000 -19.177449 -19.177449 -0.0034138771 -0.00050227612 -0.015982385 0.0062430295 -19.177449 0 343100 -19.177449 -19.177449 -0.0029608079 -0.0016666746 -0.0041326519 -0.0030830972 -19.177449 0 343200 -19.177449 -19.177449 -6.2188813e-05 0.0005632076 -0.00019364408 -0.00055612996 -19.177449 0 343277 -19.177449 -19.177449 -6.5094284e-07 7.0542679e-07 -3.1731487e-06 5.1489337e-07 -19.177449 0 Loop time of 2.23278 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1774488889 -19.1774489691 -19.1774489691 Force two-norm initial, final = 0.00118281 9.42421e-07 Force max component initial, final = 0.00114597 1.694e-07 Final line search alpha, max atom move = 0.5 8.47001e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1651 | 2.1651 | 2.1651 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016697 | 0.016697 | 0.016697 | 0.0 | 0.75 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.02 Other | | 0.05053 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343277 -19.178729 -19.178729 -1.7029947 0.41445647 -0.17844936 -5.3449913 -19.178729 0 343300 -19.178745 -19.178745 0.14532825 0.2450716 0.051747806 0.13916535 -19.178745 0 343400 -19.178747 -19.178747 -0.00035317774 -0.0049332964 0.0013496408 0.0025241224 -19.178747 0 343500 -19.178747 -19.178747 -0.00012915339 0.00043439087 -0.0019068412 0.0010849902 -19.178747 0 343600 -19.178747 -19.178747 -0.00021044141 -0.00039371715 -8.7308446e-05 -0.00015029864 -19.178747 0 343632 -19.178747 -19.178747 9.729988e-07 4.054291e-07 5.8274817e-08 2.4552925e-06 -19.178747 0 Loop time of 2.19471 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1787292967 -19.1787471418 -19.1787471418 Force two-norm initial, final = 0.0229657 9.57065e-07 Force max component initial, final = 0.0225599 1.56541e-07 Final line search alpha, max atom move = 0.5 7.82705e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1213 | 2.1213 | 2.1213 | 0.0 | 96.65 Neigh | 0.00668 | 0.00668 | 0.00668 | 0.0 | 0.30 Comm | 0.017008 | 0.017008 | 0.017008 | 0.0 | 0.77 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.00 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.02 Other | | 0.04923 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343632 -19.181368 -19.181368 -3.2666882 1.2880954 -0.23466392 -10.853496 -19.181368 0 343700 -19.181442 -19.181442 0.0096587435 -0.26100888 0.046941041 0.24304407 -19.181442 0 343800 -19.181443 -19.181443 -0.079044243 -0.020347481 -0.081394637 -0.13539061 -19.181443 0 343900 -19.181443 -19.181443 0.072769051 -0.043099062 0.056115439 0.20529078 -19.181443 0 344000 -19.181444 -19.181444 0.00032194673 -0.0141616 0.0026979907 0.01242945 -19.181444 0 344100 -19.181444 -19.181444 0.00061718817 0.0020641919 6.0317434e-06 -0.00021865916 -19.181444 0 344134 -19.181444 -19.181444 0.00022011218 0.00050224012 -0.00029922184 0.00045731827 -19.181444 0 Loop time of 3.14675 on 1 procs for 502 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1813683326 -19.1814438101 -19.1814438101 Force two-norm initial, final = 0.0468058 3.33457e-06 Force max component initial, final = 0.0458069 2.11938e-06 Final line search alpha, max atom move = 1 2.11938e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0328 | 3.0328 | 3.0328 | 0.0 | 96.38 Neigh | 0.018487 | 0.018487 | 0.018487 | 0.0 | 0.59 Comm | 0.024496 | 0.024496 | 0.024496 | 0.0 | 0.78 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.00 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.02 Other | | 0.07021 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344134 -19.185391 -19.185391 -5.1382251 1.4936737 -0.534156 -16.374193 -19.185391 0 344200 -19.185558 -19.185558 1.1847166 1.6514679 1.7425522 0.16012968 -19.185558 0 344300 -19.185565 -19.185565 0.22973517 0.38338688 0.26019795 0.045620693 -19.185565 0 344400 -19.185565 -19.185565 -0.011283738 -0.026883488 0.0060700795 -0.013037804 -19.185565 0 344500 -19.185566 -19.185566 0.0024793869 0.043659829 -0.019353974 -0.016867694 -19.185566 0 344600 -19.185566 -19.185566 -0.000176351 0.00038986772 -0.0025254087 0.001606488 -19.185566 0 344700 -19.185566 -19.185566 -0.00081154949 0.00019055502 -0.00022082827 -0.0024043752 -19.185566 0 344787 -19.185566 -19.185566 7.8839672e-05 0.00080403943 0.00015386771 -0.00072138812 -19.185566 0 Loop time of 4.05712 on 1 procs for 653 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1853909723 -19.1855656055 -19.1855656055 Force two-norm initial, final = 0.0704301 4.6534e-06 Force max component initial, final = 0.0690977 3.39222e-06 Final line search alpha, max atom move = 1 3.39222e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9059 | 3.9059 | 3.9059 | 0.0 | 96.27 Neigh | 0.0271 | 0.0271 | 0.0271 | 0.0 | 0.67 Comm | 0.032144 | 0.032144 | 0.032144 | 0.0 | 0.79 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.02 Other | | 0.09114 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344787 -19.190848 -19.190848 -6.9203635 1.7537743 -0.79664717 -21.718218 -19.190848 0 344800 -19.191102 -19.191102 -0.2110604 -0.040127356 -0.098638625 -0.49441522 -19.191102 0 344900 -19.191162 -19.191162 -0.24420427 -0.15670487 -0.25265333 -0.32325461 -19.191162 0 345000 -19.191162 -19.191162 0.085102941 0.029641355 0.10065917 0.12500829 -19.191162 0 345051 -19.191162 -19.191162 -0.00041377334 -0.00036909289 -0.0009930354 0.00012080826 -19.191162 0 Loop time of 1.63941 on 1 procs for 264 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1908480547 -19.1911618098 -19.1911618098 Force two-norm initial, final = 0.0933426 5.93204e-06 Force max component initial, final = 0.0916301 4.18861e-06 Final line search alpha, max atom move = 1 4.18861e-06 Iterations, force evaluations = 264 527 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5607 | 1.5607 | 1.5607 | 0.0 | 95.20 Neigh | 0.028113 | 0.028113 | 0.028113 | 0.0 | 1.71 Comm | 0.014119 | 0.014119 | 0.014119 | 0.0 | 0.86 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.02 Other | | 0.03605 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345051 -19.197789 -19.197789 -8.5319259 2.1297764 -0.85824126 -26.867313 -19.197789 0 345100 -19.198249 -19.198249 -3.7344401 0.89964876 -9.8782942 -2.2246748 -19.198249 0 345200 -19.19828 -19.19828 0.0022034147 -0.057230519 0.084743657 -0.020902894 -19.19828 0 345300 -19.19828 -19.19828 0.07115289 -0.053513697 0.082626449 0.18434592 -19.19828 0 345400 -19.19828 -19.19828 0.0022857796 0.0022477544 0.004358638 0.00025094628 -19.19828 0 345500 -19.19828 -19.19828 -0.0013183642 -0.0018140852 -0.0010707483 -0.0010702593 -19.19828 0 345600 -19.19828 -19.19828 -0.00067584311 -4.3925578e-05 -0.00086826786 -0.0011153359 -19.19828 0 345700 -19.19828 -19.19828 -0.00026075884 -0.00017742467 -0.00053351459 -7.1337259e-05 -19.19828 0 345800 -19.19828 -19.19828 -0.0020301893 0.0016163268 -0.0062335546 -0.0014733401 -19.19828 0 345900 -19.19828 -19.19828 3.7301215e-05 2.8943956e-05 5.8297231e-05 2.4662459e-05 -19.19828 0 346000 -19.19828 -19.19828 6.192339e-06 2.3165072e-05 3.7095304e-06 -8.297585e-06 -19.19828 0 346039 -19.19828 -19.19828 -7.1544462e-07 8.908288e-08 -1.4178353e-06 -8.1758141e-07 -19.19828 0 Loop time of 6.08029 on 1 procs for 988 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1977889795 -19.1982797622 -19.1982797622 Force two-norm initial, final = 0.115433 7.03602e-09 Force max component initial, final = 0.113323 5.97841e-09 Final line search alpha, max atom move = 1 5.97841e-09 Iterations, force evaluations = 988 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8541 | 5.8541 | 5.8541 | 0.0 | 96.28 Neigh | 0.041223 | 0.041223 | 0.041223 | 0.0 | 0.68 Comm | 0.048039 | 0.048039 | 0.048039 | 0.0 | 0.79 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.00 Modify | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 0.02 Other | | 0.1356 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346039 -19.206252 -19.206252 -10.136065 2.3137927 -1.0602176 -31.66177 -19.206252 0 346100 -19.206933 -19.206933 -1.6212399 -2.0074208 -1.623868 -1.2324308 -19.206933 0 346200 -19.206954 -19.206954 0.06173211 0.087678324 0.020545537 0.07697247 -19.206954 0 346300 -19.206954 -19.206954 -0.016152797 -0.050303171 -0.013851195 0.015695975 -19.206954 0 346400 -19.206954 -19.206954 0.0012142419 -0.00041417576 -0.00077407084 0.0048309724 -19.206954 0 346500 -19.206954 -19.206954 -0.00073539603 -0.00034220686 -0.0012475763 -0.00061640494 -19.206954 0 346600 -19.206954 -19.206954 0.0013279618 0.0012623073 0.0016657316 0.0010558465 -19.206954 0 346700 -19.206954 -19.206954 -3.1692971e-05 -4.6359025e-05 -3.1322798e-05 -1.7397091e-05 -19.206954 0 346745 -19.206954 -19.206954 -1.113423e-07 4.7958473e-07 1.5151438e-08 -8.2876306e-07 -19.206954 0 Loop time of 4.38407 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2062521242 -19.2069542956 -19.2069542956 Force two-norm initial, final = 0.135978 1.3796e-07 Force max component initial, final = 0.1335 2.72936e-08 Final line search alpha, max atom move = 0.5 1.36468e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2081 | 4.2081 | 4.2081 | 0.0 | 95.99 Neigh | 0.041473 | 0.041473 | 0.041473 | 0.0 | 0.95 Comm | 0.035658 | 0.035658 | 0.035658 | 0.0 | 0.81 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.02 Other | | 0.09788 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346745 -19.216247 -19.216247 -11.837408 2.0846721 -1.2823827 -36.314513 -19.216247 0 346800 -19.217153 -19.217153 -0.69239171 -2.4805444 0.55144763 -0.14807832 -19.217153 0 346900 -19.217183 -19.217183 -0.0080488126 0.13369189 -0.23638129 0.078542956 -19.217183 0 347000 -19.217184 -19.217184 0.0038204477 0.0046364975 0.003431501 0.0033933447 -19.217184 0 347100 -19.217184 -19.217184 0.0001803105 7.4338285e-05 0.00023894873 0.00022764448 -19.217184 0 347200 -19.217184 -19.217184 0.00015564165 0.00038417114 8.8918387e-05 -6.1645776e-06 -19.217184 0 347300 -19.217184 -19.217184 1.6749339e-05 8.9581788e-05 1.1780523e-05 -5.1114293e-05 -19.217184 0 347350 -19.217184 -19.217184 -4.3836185e-06 -1.0788565e-05 2.0475061e-05 -2.2837352e-05 -19.217184 0 Loop time of 3.74994 on 1 procs for 605 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.216247138 -19.2171836771 -19.2171836771 Force two-norm initial, final = 0.155779 1.38338e-07 Force max component initial, final = 0.153055 9.62543e-08 Final line search alpha, max atom move = 1 9.62543e-08 Iterations, force evaluations = 605 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5836 | 3.5836 | 3.5836 | 0.0 | 95.56 Neigh | 0.049704 | 0.049704 | 0.049704 | 0.0 | 1.33 Comm | 0.031551 | 0.031551 | 0.031551 | 0.0 | 0.84 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.01 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.02 Other | | 0.08409 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347350 -19.227673 -19.227673 -13.225393 1.7521917 -1.0784408 -40.349929 -19.227673 0 347400 -19.228796 -19.228796 2.1437952 -0.31622568 3.087002 3.6606092 -19.228796 0 347500 -19.228829 -19.228829 -0.12986145 -0.98740738 0.53668573 0.061137295 -19.228829 0 347600 -19.228846 -19.228846 -0.028499429 -0.21505335 0.1684112 -0.038856142 -19.228846 0 347700 -19.228846 -19.228846 -0.1013693 -0.16705279 -0.04958615 -0.087468952 -19.228846 0 347800 -19.228847 -19.228847 -0.00018939487 0.0071859054 -0.0008790489 -0.0068750411 -19.228847 0 347900 -19.228847 -19.228847 0.0011835794 0.0023344789 -0.00042253062 0.0016387901 -19.228847 0 348000 -19.228847 -19.228847 0.0014413566 0.0014759983 0.0040294656 -0.001181394 -19.228847 0 348100 -19.228847 -19.228847 0.00055369043 0.00029470873 -0.00081980724 0.0021861698 -19.228847 0 348200 -19.228847 -19.228847 -2.3789781e-05 -2.2166013e-05 -2.8677546e-05 -2.0525783e-05 -19.228847 0 348201 -19.228847 -19.228847 5.4495633e-06 1.7510519e-06 3.9139374e-06 1.0683701e-05 -19.228847 0 Loop time of 5.33751 on 1 procs for 851 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2276734071 -19.2288471422 -19.2288471422 Force two-norm initial, final = 0.172869 9.43937e-08 Force max component initial, final = 0.169985 4.50094e-08 Final line search alpha, max atom move = 1 4.50094e-08 Iterations, force evaluations = 851 1701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1201 | 5.1201 | 5.1201 | 0.0 | 95.93 Neigh | 0.052986 | 0.052986 | 0.052986 | 0.0 | 0.99 Comm | 0.04372 | 0.04372 | 0.04372 | 0.0 | 0.82 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.02 Other | | 0.1196 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 59 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348201 -19.240262 -19.240262 -14.050937 1.183866 -0.9286126 -42.408064 -19.240262 0 348300 -19.241585 -19.241585 -0.15037134 -0.1554545 -0.24517107 -0.050488443 -19.241585 0 348400 -19.241596 -19.241596 -0.05811974 -0.16970205 0.0099274547 -0.014584623 -19.241596 0 348500 -19.241597 -19.241597 -0.063276545 -0.13287204 0.06257292 -0.11953051 -19.241597 0 348600 -19.241598 -19.241598 -0.13666513 -0.10500363 -0.13501529 -0.16997645 -19.241598 0 348700 -19.241598 -19.241598 0.00015905575 -0.0042025515 0.023804996 -0.019125277 -19.241598 0 348800 -19.241598 -19.241598 0.011437599 -0.0086161385 0.0053862378 0.037542699 -19.241598 0 348900 -19.241598 -19.241598 -0.011164725 -0.014149911 -0.012474935 -0.0068693308 -19.241598 0 349000 -19.241598 -19.241598 0.00012935336 -5.6525929e-05 0.00012112993 0.00032345609 -19.241598 0 349100 -19.241598 -19.241598 4.8090789e-05 7.1582364e-05 -0.00014750079 0.00022019079 -19.241598 0 349101 -19.241598 -19.241598 -4.7563178e-05 -2.9767185e-05 -5.9392731e-05 -5.3529619e-05 -19.241598 0 Loop time of 5.67163 on 1 procs for 900 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2402624638 -19.24159799 -19.24159799 Force two-norm initial, final = 0.181602 4.71827e-07 Force max component initial, final = 0.178564 2.49963e-07 Final line search alpha, max atom move = 1 2.49963e-07 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4417 | 5.4417 | 5.4417 | 0.0 | 95.95 Neigh | 0.055564 | 0.055564 | 0.055564 | 0.0 | 0.98 Comm | 0.046378 | 0.046378 | 0.046378 | 0.0 | 0.82 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.02 Other | | 0.1268 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 63 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349101 -19.253376 -19.253376 -14.211532 0.3160867 -0.38946326 -42.56122 -19.253376 0 349200 -19.254718 -19.254718 0.28399344 0.22923691 0.80619102 -0.1834476 -19.254718 0 349300 -19.254746 -19.254746 0.041675331 0.31438558 0.169465 -0.35882459 -19.254746 0 349400 -19.254747 -19.254747 0.068875909 0.24202029 -0.051870279 0.016477721 -19.254747 0 349500 -19.254748 -19.254748 -0.0012978574 -0.0059261024 0.026044174 -0.024011643 -19.254748 0 349600 -19.254748 -19.254748 -0.0081717977 0.0074114391 0.015141375 -0.047068208 -19.254748 0 349700 -19.254748 -19.254748 0.027384563 0.028842246 0.021363251 0.031948191 -19.254748 0 349800 -19.254748 -19.254748 -0.0055848228 -0.0064401634 -0.0073572199 -0.002957085 -19.254748 0 349876 -19.254748 -19.254748 -7.7406893e-05 -1.1865714e-05 -0.00013855776 -8.1797204e-05 -19.254748 0 Loop time of 4.91186 on 1 procs for 775 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2533759668 -19.2547477476 -19.2547477476 Force two-norm initial, final = 0.182155 8.12899e-07 Force max component initial, final = 0.179114 5.82834e-07 Final line search alpha, max atom move = 0.5 2.91417e-07 Iterations, force evaluations = 775 1547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7109 | 4.7109 | 4.7109 | 0.0 | 95.91 Neigh | 0.051803 | 0.051803 | 0.051803 | 0.0 | 1.05 Comm | 0.03972 | 0.03972 | 0.03972 | 0.0 | 0.81 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.02 Other | | 0.1085 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 56 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349876 -19.26596 -19.26596 -13.520283 -1.1519713 0.17966967 -39.588547 -19.26596 0 349900 -19.26705 -19.26705 -3.4793446 -3.6981453 -5.3478825 -1.392006 -19.26705 0 350000 -19.267151 -19.267151 0.25466351 0.20527527 1.079826 -0.52111076 -19.267151 0 350100 -19.267154 -19.267154 -0.0086676172 -0.0062643986 -0.031467505 0.011729052 -19.267154 0 350200 -19.267154 -19.267154 -0.00016365071 -0.0027556501 -0.00039598893 0.0026606869 -19.267154 0 350300 -19.267154 -19.267154 -0.0010580389 -0.0015031466 -0.0010024469 -0.00066852334 -19.267154 0 350400 -19.267154 -19.267154 4.9078279e-07 -1.5982313e-06 4.7108044e-06 -1.6402248e-06 -19.267154 0 350469 -19.267154 -19.267154 -5.5516065e-08 -1.3116745e-07 2.5550418e-07 -2.9088492e-07 -19.267154 0 Loop time of 3.71673 on 1 procs for 593 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2659603414 -19.2671542559 -19.2671542559 Force two-norm initial, final = 0.169469 1.7551e-09 Force max component initial, final = 0.166518 1.22362e-09 Final line search alpha, max atom move = 1 1.22362e-09 Iterations, force evaluations = 593 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5603 | 3.5603 | 3.5603 | 0.0 | 95.79 Neigh | 0.043075 | 0.043075 | 0.043075 | 0.0 | 1.16 Comm | 0.030278 | 0.030278 | 0.030278 | 0.0 | 0.81 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.02 Other | | 0.08234 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 49 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350469 -19.27642 -19.27642 -11.01301 -2.7762537 1.6792044 -31.94198 -19.27642 0 350500 -19.27711 -19.27711 -3.82882 -7.6566853 -3.5680604 -0.26171418 -19.27711 0 350600 -19.277186 -19.277186 -0.52366627 -2.0167436 -0.59463584 1.0403807 -19.277186 0 350700 -19.27719 -19.27719 -0.12871923 -0.0042173543 -0.29690728 -0.085033068 -19.27719 0 350800 -19.27719 -19.27719 -0.037845928 0.03241031 -0.059787094 -0.086160999 -19.27719 0 350900 -19.277191 -19.277191 -0.0012581718 0.001306464 -0.0029120724 -0.0021689072 -19.277191 0 351000 -19.277191 -19.277191 0.0024344967 0.0025968317 0.0013823436 0.0033243146 -19.277191 0 351100 -19.277191 -19.277191 -3.6795356e-05 -3.307757e-05 -3.3146457e-05 -4.416204e-05 -19.277191 0 351174 -19.277191 -19.277191 5.7002026e-07 -2.8566274e-06 2.8372514e-06 1.7294368e-06 -19.277191 0 Loop time of 4.48818 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2764204793 -19.2771906575 -19.2771906575 Force two-norm initial, final = 0.137347 2.27866e-08 Force max component initial, final = 0.134292 1.20048e-08 Final line search alpha, max atom move = 0.5 6.00238e-09 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3137 | 4.3137 | 4.3137 | 0.0 | 96.11 Neigh | 0.038705 | 0.038705 | 0.038705 | 0.0 | 0.86 Comm | 0.035515 | 0.035515 | 0.035515 | 0.0 | 0.79 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.02 Other | | 0.09932 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 45 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351174 -19.282889 -19.282889 -6.7564137 -4.482451 3.1478648 -18.934655 -19.282889 0 351200 -19.283133 -19.283133 1.0607288 1.7011582 1.0201511 0.46087707 -19.283133 0 351300 -19.283152 -19.283152 -0.36721793 -1.1157555 0.20520147 -0.19109978 -19.283152 0 351400 -19.283157 -19.283157 -0.10608655 0.0067206679 -0.36081519 0.035834885 -19.283157 0 351500 -19.283157 -19.283157 -0.09275714 -0.047959968 0.030599972 -0.26091142 -19.283157 0 351600 -19.283158 -19.283158 0.02277393 -0.00046266047 0.080926624 -0.012142172 -19.283158 0 351700 -19.283158 -19.283158 0.00099940706 0.00552729 -0.00040178259 -0.0021272863 -19.283158 0 351800 -19.283158 -19.283158 -0.0072557746 -0.012060185 -0.0045615495 -0.0051455892 -19.283158 0 351900 -19.283158 -19.283158 0.0004492486 0.001103001 6.9430375e-05 0.00017531439 -19.283158 0 351988 -19.283158 -19.283158 8.0782403e-06 -2.0091119e-05 2.9034389e-05 1.529145e-05 -19.283158 0 Loop time of 5.13762 on 1 procs for 814 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2828886974 -19.2831579842 -19.2831579842 Force two-norm initial, final = 0.0842545 2.0217e-07 Force max component initial, final = 0.079577 1.2199e-07 Final line search alpha, max atom move = 1 1.2199e-07 Iterations, force evaluations = 814 1627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.959 | 4.959 | 4.959 | 0.0 | 96.52 Neigh | 0.023896 | 0.023896 | 0.023896 | 0.0 | 0.47 Comm | 0.039389 | 0.039389 | 0.039389 | 0.0 | 0.77 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.02 Other | | 0.1142 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351988 -19.284075 -19.284075 -1.3887458 -6.1366629 4.9783108 -3.0078853 -19.284075 0 352000 -19.284083 -19.284083 -0.039202329 0.044190694 -0.052522912 -0.10927477 -19.284083 0 352100 -19.284084 -19.284084 -0.0023799882 -0.0095019819 -0.013085076 0.015447094 -19.284084 0 352200 -19.284084 -19.284084 -0.034941312 -0.018708198 -0.029884596 -0.056231141 -19.284084 0 352300 -19.284084 -19.284084 0.021891318 0.047915188 0.025862793 -0.0081040274 -19.284084 0 352400 -19.284084 -19.284084 0.00050243563 -0.0018032992 0.0042480728 -0.00093746669 -19.284084 0 352500 -19.284084 -19.284084 0.00093735174 -0.0015170321 0.0022907364 0.002038351 -19.284084 0 352600 -19.284084 -19.284084 0.0047793837 0.0040802873 0.0025192932 0.0077385706 -19.284084 0 352700 -19.284084 -19.284084 -0.015913621 -0.005209754 -0.01743812 -0.02509299 -19.284084 0 352763 -19.284084 -19.284084 -3.1263752e-05 -2.3663193e-05 7.4530853e-06 -7.758115e-05 -19.284084 0 Loop time of 4.96115 on 1 procs for 775 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2840752772 -19.2840837955 -19.2840837955 Force two-norm initial, final = 0.035603 4.11435e-07 Force max component initial, final = 0.0257853 3.25982e-07 Final line search alpha, max atom move = 0.5 1.62991e-07 Iterations, force evaluations = 775 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.802 | 4.802 | 4.802 | 0.0 | 96.79 Neigh | 0.0083766 | 0.0083766 | 0.0083766 | 0.0 | 0.17 Comm | 0.037491 | 0.037491 | 0.037491 | 0.0 | 0.76 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.01 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.02 Other | | 0.1121 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352763 -19.280214 -19.280214 4.3907972 -6.5709594 6.5374742 13.205877 -19.280214 0 352800 -19.280328 -19.280328 0.40190301 0.20821974 1.3530512 -0.35556195 -19.280328 0 352900 -19.280334 -19.280334 0.11785629 -0.34838607 0.55302787 0.14892708 -19.280334 0 353000 -19.280336 -19.280336 -0.092159139 -0.32120873 0.11036272 -0.065631413 -19.280336 0 353100 -19.280337 -19.280337 0.030515386 -0.040832066 0.092787565 0.039590659 -19.280337 0 353200 -19.280337 -19.280337 -0.011900107 -0.0010344921 -0.01003925 -0.02462658 -19.280337 0 353300 -19.280337 -19.280337 -0.0007591263 -0.0031800006 -0.0021134629 0.0030160846 -19.280337 0 353400 -19.280337 -19.280337 0.0018811633 0.0073305766 -0.00028637761 -0.0014007091 -19.280337 0 353500 -19.280337 -19.280337 -3.2933451e-05 -0.00022080376 -0.00015015474 0.00027215815 -19.280337 0 353600 -19.280337 -19.280337 5.8815927e-05 -4.5020203e-06 4.7174773e-05 0.00013377503 -19.280337 0 353666 -19.280337 -19.280337 -5.8542683e-05 -5.3796142e-06 -1.4132973e-05 -0.00015611546 -19.280337 0 Loop time of 5.57111 on 1 procs for 903 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2802138576 -19.2803367058 -19.2803367058 Force two-norm initial, final = 0.0686326 6.62314e-07 Force max component initial, final = 0.0554868 6.55917e-07 Final line search alpha, max atom move = 1 6.55917e-07 Iterations, force evaluations = 903 1805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3933 | 5.3933 | 5.3933 | 0.0 | 96.81 Neigh | 0.0086088 | 0.0086088 | 0.0086088 | 0.0 | 0.15 Comm | 0.042476 | 0.042476 | 0.042476 | 0.0 | 0.76 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.02 Other | | 0.1255 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353666 -19.272909 -19.272909 8.5219416 -6.9953202 7.356667 25.204478 -19.272909 0 353700 -19.273295 -19.273295 -0.34935818 0.38386673 -1.3532116 -0.07872961 -19.273295 0 353800 -19.273327 -19.273327 0.66838907 0.68616739 1.2553732 0.063626642 -19.273327 0 353900 -19.273328 -19.273328 0.0091348613 0.016566143 -0.009249746 0.020088187 -19.273328 0 354000 -19.273328 -19.273328 0.003024527 0.005228911 5.5109844e-05 0.0037895601 -19.273328 0 354100 -19.273328 -19.273328 0.00045029362 0.0026491071 -7.2599762e-05 -0.0012256265 -19.273328 0 354200 -19.273328 -19.273328 -2.4778905e-05 -0.00010690501 -4.4271263e-05 7.6839563e-05 -19.273328 0 354300 -19.273328 -19.273328 4.022159e-07 1.2027538e-06 1.5289821e-06 -1.5250882e-06 -19.273328 0 354332 -19.273328 -19.273328 2.9466486e-09 -1.2708959e-07 6.6933471e-08 6.8996068e-08 -19.273328 0 Loop time of 4.17094 on 1 procs for 666 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.272908857 -19.2733275225 -19.2733275225 Force two-norm initial, final = 0.115987 1.25361e-09 Force max component initial, final = 0.105914 5.34288e-10 Final line search alpha, max atom move = 1 5.34288e-10 Iterations, force evaluations = 666 1331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0103 | 4.0103 | 4.0103 | 0.0 | 96.15 Neigh | 0.032417 | 0.032417 | 0.032417 | 0.0 | 0.78 Comm | 0.033555 | 0.033555 | 0.033555 | 0.0 | 0.80 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.02 Other | | 0.09385 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354332 -19.265958 -19.265958 8.8943664 2.0311332 -0.47032196 25.122288 -19.265958 0 354400 -19.266352 -19.266352 1.024347 1.6756599 3.7467758 -2.3493947 -19.266352 0 354500 -19.266361 -19.266361 0.0053565246 0.043611343 0.075214637 -0.10275641 -19.266361 0 354600 -19.266361 -19.266361 0.0039009804 0.014927115 -0.0071307343 0.0039065608 -19.266361 0 354700 -19.266361 -19.266361 -0.00079329541 -0.0016908806 0.00045383009 -0.0011428358 -19.266361 0 354800 -19.266361 -19.266361 0.00017024517 0.00052767422 -0.00048727181 0.0004703331 -19.266361 0 354900 -19.266361 -19.266361 3.482784e-05 0.00035211609 0.00015504848 -0.00040268105 -19.266361 0 355000 -19.266361 -19.266361 -0.00013353478 -0.00032984506 1.8038866e-05 -8.8798145e-05 -19.266361 0 355043 -19.266361 -19.266361 4.7734185e-08 5.622568e-06 1.2577564e-05 -1.805693e-05 -19.266361 0 Loop time of 4.44075 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2659581557 -19.2663614356 -19.2663614356 Force two-norm initial, final = 0.107845 1.15647e-07 Force max component initial, final = 0.105595 7.58941e-08 Final line search alpha, max atom move = 0.5 3.79471e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2759 | 4.2759 | 4.2759 | 0.0 | 96.29 Neigh | 0.029347 | 0.029347 | 0.029347 | 0.0 | 0.66 Comm | 0.035169 | 0.035169 | 0.035169 | 0.0 | 0.79 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.02 Other | | 0.09938 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355043 -19.256377 -19.256377 11.655821 -5.892119 6.3345036 34.525079 -19.256377 0 355100 -19.257085 -19.257085 -0.45971794 0.80301947 -2.0045866 -0.17758674 -19.257085 0 355200 -19.257112 -19.257112 -0.025174209 -0.16857181 0.31889993 -0.22585075 -19.257112 0 355300 -19.257116 -19.257116 0.014698468 -0.043589818 0.23051621 -0.14283099 -19.257116 0 355400 -19.257117 -19.257117 -0.099990316 -0.24670079 -0.29688238 0.24361222 -19.257117 0 355500 -19.257119 -19.257119 0.013884041 -0.036935886 -0.04550423 0.12409224 -19.257119 0 355600 -19.257119 -19.257119 -0.00023998499 -0.00090148427 0.00093241485 -0.00075088555 -19.257119 0 355700 -19.257119 -19.257119 -0.0013370984 0.0019767296 -0.0038017084 -0.0021863163 -19.257119 0 355800 -19.257119 -19.257119 -6.6618966e-05 -4.3991023e-05 -4.9147078e-05 -0.0001067188 -19.257119 0 355873 -19.257119 -19.257119 0.00049681057 0.00022371466 0.0003314581 0.00093525894 -19.257119 0 Loop time of 5.262 on 1 procs for 830 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.25637671 -19.2571187683 -19.2571187683 Force two-norm initial, final = 0.152173 4.28003e-06 Force max component initial, final = 0.145155 3.93188e-06 Final line search alpha, max atom move = 1 3.93188e-06 Iterations, force evaluations = 830 1659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0535 | 5.0535 | 5.0535 | 0.0 | 96.04 Neigh | 0.046541 | 0.046541 | 0.046541 | 0.0 | 0.88 Comm | 0.042572 | 0.042572 | 0.042572 | 0.0 | 0.81 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.00 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.02 Other | | 0.1183 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355873 -19.247244 -19.247244 12.034262 -5.0423099 5.792624 35.352472 -19.247244 0 355900 -19.247931 -19.247931 -0.13183689 0.26318524 -1.4664754 0.80777954 -19.247931 0 356000 -19.247988 -19.247988 -0.16358546 -0.22084844 -0.14839296 -0.12151496 -19.247988 0 356100 -19.247988 -19.247988 -0.0032122207 -0.0047427683 -0.013277544 0.0083836503 -19.247988 0 356200 -19.247988 -19.247988 0.0030066228 0.0017126015 0.0031933105 0.0041139565 -19.247988 0 356228 -19.247988 -19.247988 1.6225201e-06 5.7310125e-06 8.6087294e-07 -1.7243252e-06 -19.247988 0 Loop time of 2.14352 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2472444198 -19.2479881783 -19.2479881783 Force two-norm initial, final = 0.154622 1.40718e-06 Force max component initial, final = 0.148684 2.61717e-07 Final line search alpha, max atom move = 0.5 1.30858e-07 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.046 | 2.046 | 2.046 | 0.0 | 95.45 Neigh | 0.031031 | 0.031031 | 0.031031 | 0.0 | 1.45 Comm | 0.018112 | 0.018112 | 0.018112 | 0.0 | 0.84 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.02 Other | | 0.04787 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356228 -19.239097 -19.239097 10.688528 -4.7269231 4.9200118 31.872495 -19.239097 0 356300 -19.239682 -19.239682 -2.4932833 -3.1250103 -1.993574 -2.3612657 -19.239682 0 356400 -19.23971 -19.23971 -0.16126129 -0.24951944 0.039053165 -0.27331761 -19.23971 0 356500 -19.23971 -19.23971 0.059824473 0.10984106 0.15842845 -0.088796091 -19.23971 0 356600 -19.239711 -19.239711 0.044336235 0.05803512 0.056074415 0.01889917 -19.239711 0 356700 -19.239711 -19.239711 -0.0015137733 -0.0016825622 -0.0015941349 -0.0012646227 -19.239711 0 356800 -19.239711 -19.239711 0.0047567619 0.0061404746 0.0061954612 0.0019343499 -19.239711 0 356837 -19.239711 -19.239711 0.00011883555 -2.31269e-05 1.1327501e-06 0.00037850079 -19.239711 0 Loop time of 3.87389 on 1 procs for 609 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2390967654 -19.2397105615 -19.2397105615 Force two-norm initial, final = 0.13938 1.86376e-06 Force max component initial, final = 0.134097 1.5924e-06 Final line search alpha, max atom move = 1 1.5924e-06 Iterations, force evaluations = 609 1217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7205 | 3.7205 | 3.7205 | 0.0 | 96.04 Neigh | 0.035932 | 0.035932 | 0.035932 | 0.0 | 0.93 Comm | 0.030915 | 0.030915 | 0.030915 | 0.0 | 0.80 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.02 Other | | 0.08574 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356837 -19.23224 -19.23224 9.2208078 -3.6614909 4.0738536 27.250061 -19.23224 0 356900 -19.232664 -19.232664 -0.11491724 -0.022704348 -0.085998332 -0.23604904 -19.232664 0 357000 -19.232688 -19.232688 -0.0054919983 -0.022701208 0.003353775 0.0028714383 -19.232688 0 357100 -19.232688 -19.232688 -0.0090498677 -0.011537863 -0.0071337244 -0.0084780153 -19.232688 0 357200 -19.232688 -19.232688 2.8751883e-05 0.00040254012 0.00041869566 -0.00073498014 -19.232688 0 357300 -19.232688 -19.232688 -0.0016169874 -0.00051650091 -0.002626011 -0.0017084503 -19.232688 0 357400 -19.232688 -19.232688 -8.1868222e-05 -0.00071113625 0.00033363645 0.00013189513 -19.232688 0 357477 -19.232688 -19.232688 0.0002540131 0.0001345342 0.00034168449 0.00028582062 -19.232688 0 Loop time of 3.97055 on 1 procs for 640 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2322400886 -19.2326882987 -19.2326882987 Force two-norm initial, final = 0.118866 1.99706e-06 Force max component initial, final = 0.114687 1.43841e-06 Final line search alpha, max atom move = 1 1.43841e-06 Iterations, force evaluations = 640 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.826 | 3.826 | 3.826 | 0.0 | 96.36 Neigh | 0.024137 | 0.024137 | 0.024137 | 0.0 | 0.61 Comm | 0.031158 | 0.031158 | 0.031158 | 0.0 | 0.78 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.02 Other | | 0.08848 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357477 -19.226836 -19.226836 7.2038633 -3.0740745 3.0967395 21.588925 -19.226836 0 357500 -19.227084 -19.227084 -0.27862986 -0.3360677 -0.30856293 -0.19125894 -19.227084 0 357600 -19.227119 -19.227119 -0.016469244 -0.1623175 -0.065046368 0.17795613 -19.227119 0 357700 -19.227119 -19.227119 -0.0092943335 -0.010045799 0.038767744 -0.056604946 -19.227119 0 357800 -19.227119 -19.227119 -0.0054590601 0.0036555965 -0.029765812 0.0097330354 -19.227119 0 357900 -19.227119 -19.227119 0.024698973 0.045121523 0.038011167 -0.0090357721 -19.227119 0 358000 -19.227119 -19.227119 -0.0030669826 -0.0054829777 -0.0065157264 0.0027977564 -19.227119 0 358100 -19.227119 -19.227119 0.0001164571 0.00024950047 0.00039175408 -0.00029188324 -19.227119 0 358183 -19.227119 -19.227119 -9.1212311e-07 -1.8408672e-06 1.0726816e-06 -1.9681838e-06 -19.227119 0 Loop time of 4.37794 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2268356231 -19.2271193353 -19.2271193353 Force two-norm initial, final = 0.0941997 5.26241e-07 Force max component initial, final = 0.0908876 1.17406e-07 Final line search alpha, max atom move = 0.5 5.87031e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2176 | 4.2176 | 4.2176 | 0.0 | 96.34 Neigh | 0.027657 | 0.027657 | 0.027657 | 0.0 | 0.63 Comm | 0.034246 | 0.034246 | 0.034246 | 0.0 | 0.78 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.02 Other | | 0.09754 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358183 -19.222938 -19.222938 5.2975012 -2.1118082 2.2637715 15.74054 -19.222938 0 358200 -19.223066 -19.223066 3.2831287 8.6612051 1.2954982 -0.1073173 -19.223066 0 358300 -19.223088 -19.223088 0.21255596 0.25567525 0.013723038 0.36826959 -19.223088 0 358400 -19.223088 -19.223088 0.020913676 0.0099371745 0.02980177 0.023002084 -19.223088 0 358500 -19.223088 -19.223088 0.025605809 0.0409566 0.020000657 0.015860171 -19.223088 0 358600 -19.223089 -19.223089 0.030103415 0.072987109 0.069479652 -0.052156515 -19.223089 0 358700 -19.223089 -19.223089 0.012019637 0.0071873331 -0.0068160657 0.035687643 -19.223089 0 358800 -19.223089 -19.223089 -0.0028180033 -0.004784296 -0.0023987226 -0.0012709913 -19.223089 0 358892 -19.223089 -19.223089 -4.1317864e-07 1.9617582e-05 -2.4875485e-05 4.0183669e-06 -19.223089 0 Loop time of 4.3639 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2229384392 -19.2230889043 -19.2230889043 Force two-norm initial, final = 0.0685962 3.90367e-07 Force max component initial, final = 0.0662821 1.04765e-07 Final line search alpha, max atom move = 0.5 5.23826e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2182 | 4.2182 | 4.2182 | 0.0 | 96.66 Neigh | 0.01306 | 0.01306 | 0.01306 | 0.0 | 0.30 Comm | 0.033659 | 0.033659 | 0.033659 | 0.0 | 0.77 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.02 Other | | 0.09809 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358892 -19.220579 -19.220579 3.1006394 -1.3762809 1.2923484 9.3858508 -19.220579 0 358900 -19.220616 -19.220616 -0.29725781 -1.1196529 -0.38513252 0.61301201 -19.220616 0 359000 -19.220634 -19.220634 -0.075420234 -0.16757686 -0.09851963 0.039835789 -19.220634 0 359100 -19.220634 -19.220634 -0.10287038 -0.082368951 -0.1132512 -0.112991 -19.220634 0 359200 -19.220634 -19.220634 0.072643788 0.10278672 0.14645242 -0.031307776 -19.220634 0 359300 -19.220635 -19.220635 -0.0037212908 -0.015052004 -0.014834268 0.018722399 -19.220635 0 359400 -19.220635 -19.220635 -0.0013816817 0.0006542595 -0.013178348 0.0083790436 -19.220635 0 359461 -19.220635 -19.220635 0.00021199583 0.00079159143 0.00027106416 -0.00042666811 -19.220635 0 Loop time of 3.48198 on 1 procs for 569 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2205790145 -19.2206349609 -19.2206349609 Force two-norm initial, final = 0.0409571 6.92699e-06 Force max component initial, final = 0.03953 3.33432e-06 Final line search alpha, max atom move = 1 3.33432e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3613 | 3.3613 | 3.3613 | 0.0 | 96.53 Neigh | 0.014406 | 0.014406 | 0.014406 | 0.0 | 0.41 Comm | 0.027419 | 0.027419 | 0.027419 | 0.0 | 0.79 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.02 Other | | 0.07815 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359461 -19.219757 -19.219757 1.1132393 -0.60835058 0.38042214 3.5676464 -19.219757 0 359500 -19.219764 -19.219764 0.001947932 0.0016655485 -0.013549084 0.017727331 -19.219764 0 359600 -19.219765 -19.219765 -0.019430051 -0.029553693 -0.011053641 -0.017682818 -19.219765 0 359700 -19.219765 -19.219765 -0.0011129071 0.001539464 -0.0020345757 -0.0028436095 -19.219765 0 359800 -19.219765 -19.219765 -0.0005243626 -0.00032146745 -0.0010536191 -0.00019800127 -19.219765 0 359900 -19.219765 -19.219765 -0.00034327793 0.0031667162 -0.00037733818 -0.0038192118 -19.219765 0 360000 -19.219765 -19.219765 0.00051672338 0.0010302151 0.0005987067 -7.8751707e-05 -19.219765 0 360100 -19.219765 -19.219765 0.00075131182 0.00075856842 0.00029820344 0.0011971636 -19.219765 0 360170 -19.219765 -19.219765 0.00023205905 0.00053856104 0.0010168707 -0.00085925455 -19.219765 0 Loop time of 4.38105 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2197573607 -19.2197647169 -19.2197647169 Force two-norm initial, final = 0.0155404 6.07865e-06 Force max component initial, final = 0.0150273 4.28334e-06 Final line search alpha, max atom move = 1 4.28334e-06 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2429 | 4.2429 | 4.2429 | 0.0 | 96.85 Neigh | 0.0054336 | 0.0054336 | 0.0054336 | 0.0 | 0.12 Comm | 0.033458 | 0.033458 | 0.033458 | 0.0 | 0.76 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.02 Other | | 0.09836 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360170 -19.220467 -19.220467 -1.0889704 0.31242827 -0.43858236 -3.1407571 -19.220467 0 360200 -19.220472 -19.220472 -0.042630339 -0.052107478 -0.065147785 -0.010635754 -19.220472 0 360300 -19.220472 -19.220472 0.0019487576 -0.011052622 -0.0063153264 0.023214221 -19.220472 0 360400 -19.220472 -19.220472 0.0021667864 0.0010927668 0.0029355265 0.0024720659 -19.220472 0 360500 -19.220472 -19.220472 0.0027795515 0.0026633738 0.0040203159 0.0016549647 -19.220472 0 360600 -19.220472 -19.220472 0.00031721026 2.9106834e-05 0.00028812811 0.00063439584 -19.220472 0 360700 -19.220472 -19.220472 -0.0001452622 -4.1824792e-05 -0.00018281043 -0.00021115136 -19.220472 0 360800 -19.220472 -19.220472 5.0596365e-06 4.4090957e-06 5.5002917e-06 5.2695221e-06 -19.220472 0 360900 -19.220472 -19.220472 -3.2006063e-08 3.6887288e-08 5.1334394e-08 -1.8423987e-07 -19.220472 0 361000 -19.220472 -19.220472 5.1860794e-08 2.905091e-08 2.4209446e-08 1.0232202e-07 -19.220472 0 361093 -19.220472 -19.220472 -8.1624218e-10 -1.9407135e-08 -2.3851021e-08 4.080943e-08 -19.220472 0 Loop time of 5.7574 on 1 procs for 923 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.220467006 -19.2204719045 -19.2204719045 Force two-norm initial, final = 0.0135696 2.16703e-10 Force max component initial, final = 0.0132298 1.71901e-10 Final line search alpha, max atom move = 1 1.71901e-10 Iterations, force evaluations = 923 1843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5795 | 5.5795 | 5.5795 | 0.0 | 96.91 Neigh | 0.0020423 | 0.0020423 | 0.0020423 | 0.0 | 0.04 Comm | 0.043408 | 0.043408 | 0.043408 | 0.0 | 0.75 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.02 Other | | 0.1312 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361093 -19.222715 -19.222715 -2.7161453 1.3480276 -1.1432253 -8.3532384 -19.222715 0 361100 -19.222746 -19.222746 -0.025873479 -0.23377075 -0.21392676 0.37007708 -19.222746 0 361200 -19.222761 -19.222761 0.076559069 0.081540875 0.15933653 -0.011200203 -19.222761 0 361300 -19.222761 -19.222761 0.017350791 0.04758375 0.074144821 -0.069676199 -19.222761 0 361400 -19.222761 -19.222761 -0.04182733 -0.067072608 -0.0071175133 -0.051291869 -19.222761 0 361500 -19.222761 -19.222761 -0.019573123 -0.021563114 -0.021615745 -0.01554051 -19.222761 0 361600 -19.222761 -19.222761 -0.0018228952 -0.0028773693 -0.0024069832 -0.00018433312 -19.222761 0 361700 -19.222761 -19.222761 -0.00018635128 -0.00093440849 -0.0032699733 0.003645328 -19.222761 0 361800 -19.222761 -19.222761 -0.0010288559 0.001764165 0.00079031971 -0.0056410524 -19.222761 0 361854 -19.222761 -19.222761 5.8291814e-06 -1.2422857e-05 -2.0578848e-07 3.011619e-05 -19.222761 0 Loop time of 4.75982 on 1 procs for 761 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2227154343 -19.2227612504 -19.2227612504 Force two-norm initial, final = 0.0365192 4.46057e-07 Force max component initial, final = 0.0351849 1.26854e-07 Final line search alpha, max atom move = 0.5 6.3427e-08 Iterations, force evaluations = 761 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6063 | 4.6063 | 4.6063 | 0.0 | 96.77 Neigh | 0.0092051 | 0.0092051 | 0.0092051 | 0.0 | 0.19 Comm | 0.036242 | 0.036242 | 0.036242 | 0.0 | 0.76 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.02 Other | | 0.107 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361854 -19.226491 -19.226491 -4.602698 2.047114 -1.9188185 -13.93639 -19.226491 0 361900 -19.226611 -19.226611 -0.17769058 -0.30563874 0.10059959 -0.3280326 -19.226611 0 362000 -19.226618 -19.226618 0.045608203 -0.090377146 0.040603231 0.18659852 -19.226618 0 362100 -19.226619 -19.226619 -0.086102426 0.0047433669 -0.080758381 -0.18229226 -19.226619 0 362200 -19.226619 -19.226619 -0.042959612 0.020089322 0.058662171 -0.20763033 -19.226619 0 362300 -19.22662 -19.22662 0.010818903 0.016328927 0.0079097062 0.0082180751 -19.22662 0 362400 -19.22662 -19.22662 -8.5025349e-05 0.00055699885 -0.00038758303 -0.00042449187 -19.22662 0 362500 -19.22662 -19.22662 -4.1553419e-07 -1.4846321e-05 1.0411498e-05 3.1882206e-06 -19.22662 0 362560 -19.22662 -19.22662 5.3518808e-11 -3.1481881e-09 4.2961712e-08 -3.9652967e-08 -19.22662 0 Loop time of 4.38117 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2264906424 -19.2266202375 -19.2266202375 Force two-norm initial, final = 0.0608014 7.40474e-09 Force max component initial, final = 0.0586961 1.77827e-09 Final line search alpha, max atom move = 0.5 8.89136e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.228 | 4.228 | 4.228 | 0.0 | 96.50 Neigh | 0.02146 | 0.02146 | 0.02146 | 0.0 | 0.49 Comm | 0.033753 | 0.033753 | 0.033753 | 0.0 | 0.77 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.02 Other | | 0.09699 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362560 -19.231773 -19.231773 -6.3497226 2.5857054 -2.6043783 -19.030495 -19.231773 0 362600 -19.232011 -19.232011 -0.7929001 0.083099437 -0.95462304 -1.5071767 -19.232011 0 362700 -19.232022 -19.232022 -0.14188019 -0.10267195 -0.21498205 -0.10798655 -19.232022 0 362800 -19.232022 -19.232022 0.0048930115 0.0080444503 -0.018313271 0.024947855 -19.232022 0 362883 -19.232022 -19.232022 -0.0016220041 -1.8047286e-05 -0.0017261413 -0.0031218239 -19.232022 0 Loop time of 1.98541 on 1 procs for 323 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2317730053 -19.2320219354 -19.2320219354 Force two-norm initial, final = 0.0829094 1.54974e-05 Force max component initial, final = 0.0801378 1.31462e-05 Final line search alpha, max atom move = 1 1.31462e-05 Iterations, force evaluations = 323 645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8957 | 1.8957 | 1.8957 | 0.0 | 95.48 Neigh | 0.028713 | 0.028713 | 0.028713 | 0.0 | 1.45 Comm | 0.016623 | 0.016623 | 0.016623 | 0.0 | 0.84 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.02 Other | | 0.04394 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362883 -19.2385 -19.2385 -7.9392814 3.2954993 -3.3389044 -23.774439 -19.2385 0 362900 -19.238839 -19.238839 -0.21406958 -0.32724848 0.099709634 -0.41466989 -19.238839 0 363000 -19.238889 -19.238889 0.53541066 -0.15215285 0.39538018 1.3630047 -19.238889 0 363100 -19.238894 -19.238894 0.18091581 0.44326836 -0.092398504 0.19187758 -19.238894 0 363200 -19.238895 -19.238895 -0.039265068 0.044381486 -0.092448461 -0.069728229 -19.238895 0 363300 -19.238895 -19.238895 0.0002245408 0.018953138 -0.021107413 0.0028278981 -19.238895 0 363400 -19.238895 -19.238895 0.0009280659 0.00043797089 4.5182445e-05 0.0023010444 -19.238895 0 363500 -19.238895 -19.238895 0.00076964258 0.00018762882 0.0013584634 0.0007628355 -19.238895 0 363592 -19.238895 -19.238895 5.1155957e-08 -1.2914721e-06 -2.5339951e-07 1.6983395e-06 -19.238895 0 Loop time of 4.41563 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2385003783 -19.2388950099 -19.2388950099 Force two-norm initial, final = 0.103646 6.47574e-08 Force max component initial, final = 0.100092 1.24862e-08 Final line search alpha, max atom move = 0.5 6.24311e-09 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2604 | 4.2604 | 4.2604 | 0.0 | 96.48 Neigh | 0.021618 | 0.021618 | 0.021618 | 0.0 | 0.49 Comm | 0.034022 | 0.034022 | 0.034022 | 0.0 | 0.77 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.02 Other | | 0.09873 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363592 -19.246511 -19.246511 -9.2566958 4.0113084 -4.1485814 -27.632814 -19.246511 0 363600 -19.246871 -19.246871 0.6085356 0.43007732 0.40467431 0.99085516 -19.246871 0 363700 -19.247049 -19.247049 -0.41826531 0.26517871 1.3027034 -2.8226781 -19.247049 0 363800 -19.247055 -19.247055 0.0066579885 0.020167134 0.03010496 -0.030298128 -19.247055 0 363900 -19.247055 -19.247055 0.00012401233 0.0013085567 0.0023684998 -0.0033050195 -19.247055 0 364000 -19.247055 -19.247055 0.00053706447 -0.00048896084 0.00029542835 0.0018047259 -19.247055 0 364100 -19.247055 -19.247055 -0.0001156374 -9.391576e-05 7.7930767e-05 -0.00033092721 -19.247055 0 364200 -19.247055 -19.247055 4.4188469e-05 -2.1948332e-05 3.3477779e-05 0.00012103596 -19.247055 0 364298 -19.247055 -19.247055 2.2653763e-09 3.3294121e-08 -4.011958e-08 1.3621588e-08 -19.247055 0 Loop time of 4.54245 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2465107126 -19.2470547311 -19.2470547311 Force two-norm initial, final = 0.120719 1.87396e-08 Force max component initial, final = 0.116303 3.87958e-09 Final line search alpha, max atom move = 0.5 1.93979e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3572 | 4.3572 | 4.3572 | 0.0 | 95.92 Neigh | 0.044925 | 0.044925 | 0.044925 | 0.0 | 0.99 Comm | 0.036869 | 0.036869 | 0.036869 | 0.0 | 0.81 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.00 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.02 Other | | 0.1026 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364298 -19.255465 -19.255465 -10.234077 4.4249978 -4.8536674 -30.273562 -19.255465 0 364300 -19.255498 -19.255498 -2.7904516 -3.5309825 -3.6583464 -1.1820259 -19.255498 0 364400 -19.256123 -19.256123 -0.64410991 -0.36521235 -0.70957079 -0.85754658 -19.256123 0 364500 -19.256129 -19.256129 -0.24940092 -0.38420176 -0.22189866 -0.14210235 -19.256129 0 364600 -19.25613 -19.25613 -0.085952392 -0.094372246 -0.08399673 -0.079488199 -19.25613 0 364700 -19.25613 -19.25613 0.15106029 0.1256578 0.22649765 0.10102542 -19.25613 0 364800 -19.25613 -19.25613 0.0060002089 0.00098863738 0.020567499 -0.0035555092 -19.25613 0 364900 -19.25613 -19.25613 0.00011368814 1.299947e-05 0.0002379329 9.0132034e-05 -19.25613 0 364963 -19.25613 -19.25613 -0.00071600626 -0.0012050839 -0.00030595492 -0.00063697999 -19.25613 0 Loop time of 4.35397 on 1 procs for 665 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2554654021 -19.2561302022 -19.2561302022 Force two-norm initial, final = 0.132442 5.89846e-06 Force max component initial, final = 0.127376 5.06799e-06 Final line search alpha, max atom move = 1 5.06799e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1763 | 4.1763 | 4.1763 | 0.0 | 95.92 Neigh | 0.044551 | 0.044551 | 0.044551 | 0.0 | 1.02 Comm | 0.035224 | 0.035224 | 0.035224 | 0.0 | 0.81 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.02 Other | | 0.097 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364963 -19.264753 -19.264753 -10.287322 4.8695669 -5.3715436 -30.359989 -19.264753 0 365000 -19.265369 -19.265369 1.2202279 3.8507282 -2.7911937 2.6011493 -19.265369 0 365100 -19.26543 -19.26543 -0.18815808 -0.067601504 0.21774113 -0.71461387 -19.26543 0 365200 -19.265434 -19.265434 -0.18219075 -0.16059609 -0.068896753 -0.31707942 -19.265434 0 365300 -19.265434 -19.265434 -0.097848723 -0.065490298 -0.043042301 -0.18501357 -19.265434 0 365400 -19.265434 -19.265434 4.0747508e-05 9.0022477e-05 -0.0038633034 0.0038955234 -19.265434 0 365500 -19.265435 -19.265435 -0.0096323025 -0.011565651 -0.0077100307 -0.0096212258 -19.265435 0 365569 -19.265435 -19.265435 -0.00011389266 -0.00015328878 -0.0014471839 0.0012587948 -19.265435 0 Loop time of 3.83211 on 1 procs for 606 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.264752833 -19.2654345096 -19.2654345096 Force two-norm initial, final = 0.133447 8.77065e-06 Force max component initial, final = 0.127693 6.0852e-06 Final line search alpha, max atom move = 1 6.0852e-06 Iterations, force evaluations = 606 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6705 | 3.6705 | 3.6705 | 0.0 | 95.78 Neigh | 0.043266 | 0.043266 | 0.043266 | 0.0 | 1.13 Comm | 0.031667 | 0.031667 | 0.031667 | 0.0 | 0.83 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.02 Other | | 0.08586 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43498 ave 43498 max 43498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43498 Ave neighs/atom = 374.983 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365569 -19.273263 -19.273263 -9.2264024 5.1199002 -5.6004813 -27.198626 -19.273263 0 365600 -19.273767 -19.273767 3.1082106 2.5881992 5.88225 0.85418268 -19.273767 0 365700 -19.273816 -19.273816 -0.023337305 0.02913021 -0.18837424 0.089232111 -19.273816 0 365800 -19.273817 -19.273817 0.015230675 0.074578982 -0.05831262 0.029425663 -19.273817 0 365900 -19.273817 -19.273817 0.048143557 0.043834916 0.085314391 0.015281364 -19.273817 0 366000 -19.273818 -19.273818 -0.0055901006 -0.037491046 0.0090895812 0.011631163 -19.273818 0 366100 -19.273818 -19.273818 0.00034167697 0.00029178784 0.00042172136 0.00031152171 -19.273818 0 366200 -19.273818 -19.273818 -4.5463715e-06 -2.2917897e-06 -5.544908e-06 -5.8024167e-06 -19.273818 0 366275 -19.273818 -19.273818 -4.6986868e-11 -4.4095772e-09 1.262419e-09 3.0061976e-09 -19.273818 0 Loop time of 4.37241 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2732633362 -19.2738177609 -19.2738177609 Force two-norm initial, final = 0.120684 9.33034e-10 Force max component initial, final = 0.114357 2.10651e-10 Final line search alpha, max atom move = 0.5 1.05326e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2039 | 4.2039 | 4.2039 | 0.0 | 96.15 Neigh | 0.034729 | 0.034729 | 0.034729 | 0.0 | 0.79 Comm | 0.035224 | 0.035224 | 0.035224 | 0.0 | 0.81 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.00 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.02 Other | | 0.09758 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43530 ave 43530 max 43530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43530 Ave neighs/atom = 375.259 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366275 -19.279444 -19.279444 -6.5709018 5.0621942 -5.3895619 -19.385338 -19.279444 0 366300 -19.279693 -19.279693 -0.23021661 0.070702293 -0.22926643 -0.5320857 -19.279693 0 366400 -19.279724 -19.279724 -0.0070625583 -0.020739365 -0.021947397 0.021499087 -19.279724 0 366500 -19.279725 -19.279725 0.0062556993 0.025798491 -0.018740369 0.011708976 -19.279725 0 366600 -19.279725 -19.279725 -0.0081512878 -0.0096534776 -0.025426367 0.010625981 -19.279725 0 366700 -19.279725 -19.279725 0.00077101673 0.0009730614 0.00071081475 0.00062917405 -19.279725 0 366800 -19.279725 -19.279725 -0.00012844225 -0.00076490994 -2.5401472e-05 0.00040498467 -19.279725 0 366900 -19.279725 -19.279725 -0.0014551033 -0.0015105559 -0.0019013921 -0.00095336185 -19.279725 0 367000 -19.279725 -19.279725 0.00039238683 0.0004290027 0.00046837055 0.00027978724 -19.279725 0 367011 -19.279725 -19.279725 0.00024684131 0.00070272432 0.00049810896 -0.00046030935 -19.279725 0 Loop time of 4.71346 on 1 procs for 736 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2794440326 -19.279725034 -19.279725034 Force two-norm initial, final = 0.0885879 4.12182e-06 Force max component initial, final = 0.0814808 2.95259e-06 Final line search alpha, max atom move = 1 2.95259e-06 Iterations, force evaluations = 736 1471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5383 | 4.5383 | 4.5383 | 0.0 | 96.28 Neigh | 0.030855 | 0.030855 | 0.030855 | 0.0 | 0.65 Comm | 0.037186 | 0.037186 | 0.037186 | 0.0 | 0.79 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.00 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.02 Other | | 0.1061 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43518 ave 43518 max 43518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43518 Ave neighs/atom = 375.155 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367011 -19.281492 -19.281492 -2.0874088 4.784878 -4.7071573 -6.339947 -19.281492 0 367100 -19.281523 -19.281523 -0.12376387 -0.038437956 -0.21507065 -0.11778301 -19.281523 0 367200 -19.281523 -19.281523 -0.012453626 0.010673576 -0.014284674 -0.03374978 -19.281523 0 367300 -19.281523 -19.281523 -0.052996166 -0.062221675 -0.023489619 -0.073277205 -19.281523 0 367400 -19.281523 -19.281523 0.041759563 0.05148954 0.033359735 0.040429415 -19.281523 0 367500 -19.281523 -19.281523 -0.0024261598 -0.021307095 0.0095262158 0.0045023999 -19.281523 0 367600 -19.281523 -19.281523 -0.0080618614 -0.0076400317 -0.0057138202 -0.010831732 -19.281523 0 367700 -19.281523 -19.281523 0.00047682985 0.0024955927 0.00025337778 -0.0013184809 -19.281523 0 367800 -19.281523 -19.281523 -0.00038202499 -0.00055420803 -0.0005365116 -5.5355352e-05 -19.281523 0 367900 -19.281523 -19.281523 -2.6565632e-05 -3.7092306e-05 -3.5200918e-05 -7.4036731e-06 -19.281523 0 368000 -19.281523 -19.281523 -4.2893935e-06 -4.5639332e-06 -5.7464715e-06 -2.5577759e-06 -19.281523 0 368068 -19.281523 -19.281523 2.9822805e-09 -3.9540491e-07 -2.5059591e-07 6.5494766e-07 -19.281523 0 Loop time of 6.62022 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2814924662 -19.2815234163 -19.2815234163 Force two-norm initial, final = 0.0391297 9.12603e-09 Force max component initial, final = 0.0266426 2.75238e-09 Final line search alpha, max atom move = 0.5 1.37619e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4164 | 6.4164 | 6.4164 | 0.0 | 96.92 Neigh | 0.0058312 | 0.0058312 | 0.0058312 | 0.0 | 0.09 Comm | 0.049485 | 0.049485 | 0.049485 | 0.0 | 0.75 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.00122 | 0.00122 | 0.00122 | 0.0 | 0.02 Other | | 0.147 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43494 ave 43494 max 43494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43494 Ave neighs/atom = 374.948 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368068 -19.27822 -19.27822 4.0091273 4.1504541 -3.1142151 10.991143 -19.27822 0 368100 -19.278295 -19.278295 -2.5799245 -2.6716981 -0.89497137 -4.173104 -19.278295 0 368200 -19.278301 -19.278301 0.026818146 0.054778863 0.058576261 -0.032900686 -19.278301 0 368300 -19.278301 -19.278301 0.045755589 0.031778742 0.07972926 0.025758765 -19.278301 0 368400 -19.278301 -19.278301 0.033553626 -0.0095631404 0.044529572 0.065694446 -19.278301 0 368500 -19.278301 -19.278301 -0.0078865734 0.033198739 -0.0053817993 -0.051476659 -19.278301 0 368600 -19.278301 -19.278301 -0.014128625 -0.017507998 -0.02533871 0.00046083417 -19.278301 0 368700 -19.278301 -19.278301 0.0014927449 -0.0009433064 0.0016142515 0.0038072897 -19.278301 0 368800 -19.278301 -19.278301 -0.00079211507 -0.0012908434 -0.00038810489 -0.0006973969 -19.278301 0 368900 -19.278301 -19.278301 -0.00011677741 -0.00033904084 0.00019082453 -0.00020211593 -19.278301 0 369000 -19.278301 -19.278301 -4.5866856e-05 -7.7889805e-05 -1.4394027e-05 -4.5316735e-05 -19.278301 0 369100 -19.278301 -19.278301 -1.3832912e-06 -4.87046e-06 1.7217285e-06 -1.001142e-06 -19.278301 0 369125 -19.278301 -19.278301 -2.1990002e-09 -1.0619606e-09 -1.3482147e-09 -4.1868253e-09 -19.278301 0 Loop time of 6.66093 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2782199768 -19.2783014873 -19.2783014873 Force two-norm initial, final = 0.0518237 1.04835e-09 Force max component initial, final = 0.0461856 2.0412e-10 Final line search alpha, max atom move = 0.5 1.0206e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.453 | 6.453 | 6.453 | 0.0 | 96.88 Neigh | 0.009583 | 0.009583 | 0.009583 | 0.0 | 0.14 Comm | 0.049676 | 0.049676 | 0.049676 | 0.0 | 0.75 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0011821 | 0.0011821 | 0.0011821 | 0.0 | 0.02 Other | | 0.1472 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43478 ave 43478 max 43478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43478 Ave neighs/atom = 374.81 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369125 -19.269939 -19.269939 9.7845668 2.7343423 -1.4914627 28.110821 -19.269939 0 369200 -19.270443 -19.270443 0.23424671 0.18696916 0.098834511 0.41693646 -19.270443 0 369300 -19.27045 -19.27045 0.130741 0.15149315 0.14178086 0.098948979 -19.27045 0 369400 -19.27045 -19.27045 -0.0098019914 -0.022254543 0.016662674 -0.023814105 -19.27045 0 369500 -19.27045 -19.27045 0.01446375 0.010364329 -0.0018682778 0.0348952 -19.27045 0 369600 -19.27045 -19.27045 3.2793024e-05 0.00024753038 0.00016241751 -0.00031156882 -19.27045 0 369700 -19.27045 -19.27045 1.9077859e-06 -1.6014866e-05 -4.154701e-06 2.5892924e-05 -19.27045 0 369800 -19.27045 -19.27045 -3.0307553e-06 -1.3920634e-06 -3.0865216e-06 -4.6136809e-06 -19.27045 0 369896 -19.27045 -19.27045 -5.9147148e-06 -1.949611e-06 -5.0296709e-06 -1.0764863e-05 -19.27045 0 Loop time of 4.87387 on 1 procs for 771 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2699394778 -19.2704502131 -19.2704502131 Force two-norm initial, final = 0.121007 5.06794e-08 Force max component initial, final = 0.118137 4.5237e-08 Final line search alpha, max atom move = 1 4.5237e-08 Iterations, force evaluations = 771 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6985 | 4.6985 | 4.6985 | 0.0 | 96.40 Neigh | 0.029063 | 0.029063 | 0.029063 | 0.0 | 0.60 Comm | 0.037935 | 0.037935 | 0.037935 | 0.0 | 0.78 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.02 Other | | 0.1073 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43506 ave 43506 max 43506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43506 Ave neighs/atom = 375.052 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369896 -19.258386 -19.258386 14.385219 1.4078855 0.057745215 41.690027 -19.258386 0 369900 -19.258508 -19.258508 -17.11908 -29.475734 -31.971611 10.090106 -19.258508 0 370000 -19.259439 -19.259439 -0.055487686 -0.038922172 -0.14119801 0.013657119 -19.259439 0 370100 -19.259442 -19.259442 -0.017704584 0.030240402 -0.060589641 -0.022764511 -19.259442 0 370200 -19.259443 -19.259443 -0.010882835 -0.035036282 -0.029227867 0.031615643 -19.259443 0 370300 -19.259443 -19.259443 -0.017701467 -0.013313403 -0.031600505 -0.0081904936 -19.259443 0 370400 -19.259443 -19.259443 -0.0023750931 -0.0065326952 -0.0032705733 0.0026779891 -19.259443 0 370464 -19.259443 -19.259443 -5.8885416e-05 0.00026310574 -0.0037875648 0.0033478028 -19.259443 0 Loop time of 3.5069 on 1 procs for 568 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2583863013 -19.2594428328 -19.2594428328 Force two-norm initial, final = 0.178458 2.20356e-05 Force max component initial, final = 0.175254 1.59281e-05 Final line search alpha, max atom move = 1 1.59281e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3535 | 3.3535 | 3.3535 | 0.0 | 95.62 Neigh | 0.04546 | 0.04546 | 0.04546 | 0.0 | 1.30 Comm | 0.029314 | 0.029314 | 0.029314 | 0.0 | 0.84 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.00 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.02 Other | | 0.07788 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43506 ave 43506 max 43506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43506 Ave neighs/atom = 375.052 Neighbor list builds = 50 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370464 -19.245608 -19.245608 16.335304 -0.62909422 1.0963431 48.538663 -19.245608 0 370500 -19.246888 -19.246888 -2.8621852 -5.4351902 0.082095547 -3.2334609 -19.246888 0 370600 -19.246997 -19.246997 0.024475858 0.048273383 -0.011146293 0.036300485 -19.246997 0 370700 -19.246998 -19.246998 0.10566725 0.15668546 0.013275291 0.14704099 -19.246998 0 370800 -19.246998 -19.246998 0.018042198 -0.00060074016 0.034435671 0.020291662 -19.246998 0 370900 -19.246998 -19.246998 -0.017914389 -0.020406344 -0.029768451 -0.0035683726 -19.246998 0 371000 -19.246999 -19.246999 -0.0020036708 0.029764965 -0.0127615 -0.023014478 -19.246999 0 371100 -19.246999 -19.246999 0.0068998105 0.0035499604 0.01591787 0.0012316014 -19.246999 0 371200 -19.246999 -19.246999 8.8769835e-05 0.00057627561 -6.9016431e-05 -0.00024094968 -19.246999 0 371300 -19.246999 -19.246999 0.00018956621 0.00015597935 0.0001581149 0.00025460437 -19.246999 0 371309 -19.246999 -19.246999 0.0004450092 0.00047149135 0.00045276162 0.00041077462 -19.246999 0 Loop time of 5.3952 on 1 procs for 845 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2456075168 -19.2469985181 -19.2469985181 Force two-norm initial, final = 0.207781 3.25206e-06 Force max component initial, final = 0.204128 1.98405e-06 Final line search alpha, max atom move = 1 1.98405e-06 Iterations, force evaluations = 845 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.186 | 5.186 | 5.186 | 0.0 | 96.12 Neigh | 0.044143 | 0.044143 | 0.044143 | 0.0 | 0.82 Comm | 0.04301 | 0.04301 | 0.04301 | 0.0 | 0.80 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.02 Other | | 0.1209 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371309 -19.233034 -19.233034 16.741188 -1.6843801 1.6061715 50.301774 -19.233034 0 371400 -19.234468 -19.234468 -0.4306322 -0.70144356 -0.71489556 0.12444253 -19.234468 0 371500 -19.234489 -19.234489 0.045173269 0.081739145 0.15588998 -0.10210932 -19.234489 0 371600 -19.234489 -19.234489 -0.022449451 0.13577246 -0.13049154 -0.072629271 -19.234489 0 371700 -19.234489 -19.234489 -0.0044844553 -0.070322963 0.036210691 0.020658907 -19.234489 0 371800 -19.234489 -19.234489 -0.00016173495 -0.0011683697 0.00038802351 0.00029514132 -19.234489 0 371900 -19.234489 -19.234489 -0.00079418992 -0.00087083022 3.9387082e-05 -0.0015511266 -19.234489 0 372000 -19.234489 -19.234489 -1.6730882e-05 0.00012519189 -0.00016632922 -9.0553194e-06 -19.234489 0 372025 -19.234489 -19.234489 2.8624974e-05 -1.760639e-05 6.703341e-05 3.6447903e-05 -19.234489 0 Loop time of 4.5713 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2330339737 -19.2344894758 -19.2344894758 Force two-norm initial, final = 0.215478 7.88974e-07 Force max component initial, final = 0.211644 2.82168e-07 Final line search alpha, max atom move = 0.5 1.41084e-07 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3722 | 4.3722 | 4.3722 | 0.0 | 95.64 Neigh | 0.058662 | 0.058662 | 0.058662 | 0.0 | 1.28 Comm | 0.037688 | 0.037688 | 0.037688 | 0.0 | 0.82 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.02 Other | | 0.1018 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372025 -19.22146 -19.22146 15.83792 -2.4360293 1.8288387 48.120952 -19.22146 0 372100 -19.222736 -19.222736 -0.7588241 -0.21539178 -2.2513924 0.19031192 -19.222736 0 372200 -19.222776 -19.222776 0.24728292 0.28687612 0.32594543 0.12902722 -19.222776 0 372300 -19.222777 -19.222777 -0.048694593 -0.099727523 0.046285509 -0.092641763 -19.222777 0 372400 -19.222777 -19.222777 -0.0016318102 -0.0062768749 -0.0060938357 0.00747528 -19.222777 0 372500 -19.222777 -19.222777 0.0086530949 0.004741024 -0.0090141713 0.030232432 -19.222777 0 372600 -19.222777 -19.222777 -0.01293367 -0.010575876 -0.015799826 -0.012425308 -19.222777 0 372700 -19.222777 -19.222777 0.0019914244 -0.0014149502 0.0071583541 0.00023086913 -19.222777 0 372800 -19.222777 -19.222777 -7.353597e-05 0.00023875885 -0.00063719141 0.00017782465 -19.222777 0 372900 -19.222777 -19.222777 3.2673014e-05 1.0636825e-05 -7.788437e-05 0.00016526659 -19.222777 0 373000 -19.222777 -19.222777 5.9026201e-05 8.1308203e-05 4.2718607e-06 9.1498538e-05 -19.222777 0 373082 -19.222777 -19.222777 -1.9435994e-09 -2.5379858e-09 4.8750812e-10 -3.7803204e-09 -19.222777 0 Loop time of 6.6556 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.221459836 -19.2227773688 -19.2227773688 Force two-norm initial, final = 0.206329 4.854e-10 Force max component initial, final = 0.202571 1.36042e-10 Final line search alpha, max atom move = 0.5 6.80212e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4062 | 6.4062 | 6.4062 | 0.0 | 96.25 Neigh | 0.047185 | 0.047185 | 0.047185 | 0.0 | 0.71 Comm | 0.052488 | 0.052488 | 0.052488 | 0.0 | 0.79 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.00 Modify | 0.0011628 | 0.0011628 | 0.0011628 | 0.0 | 0.02 Other | | 0.1483 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373082 -19.211276 -19.211276 14.090329 -2.9337274 1.6068732 43.597841 -19.211276 0 373100 -19.21219 -19.21219 0.32268828 0.42317774 1.167367 -0.62247992 -19.21219 0 373200 -19.212348 -19.212348 0.04839532 0.17863906 0.064611313 -0.098064408 -19.212348 0 373300 -19.212351 -19.212351 0.13808171 -0.028081424 0.59393083 -0.15160428 -19.212351 0 373400 -19.212356 -19.212356 0.0026281934 -0.0020624241 -0.00060553822 0.010552543 -19.212356 0 373500 -19.212356 -19.212356 0.00092482316 0.002302425 0.0032144448 -0.0027424003 -19.212356 0 373600 -19.212356 -19.212356 -0.00085385477 -0.00049854898 -0.0008399224 -0.0012230929 -19.212356 0 373621 -19.212356 -19.212356 -0.00014133962 -0.00013158382 -9.5497257e-05 -0.00019693777 -19.212356 0 Loop time of 3.41303 on 1 procs for 539 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2112762165 -19.2123560288 -19.2123560288 Force two-norm initial, final = 0.187111 1.152e-06 Force max component initial, final = 0.183622 8.29426e-07 Final line search alpha, max atom move = 1 8.29426e-07 Iterations, force evaluations = 539 1077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2718 | 3.2718 | 3.2718 | 0.0 | 95.86 Neigh | 0.035891 | 0.035891 | 0.035891 | 0.0 | 1.05 Comm | 0.027839 | 0.027839 | 0.027839 | 0.0 | 0.82 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.02 Other | | 0.07681 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373621 -19.202621 -19.202621 12.116195 -2.8420854 1.4608353 37.729835 -19.202621 0 373700 -19.203414 -19.203414 2.3016024 2.5421527 4.7274255 -0.36477092 -19.203414 0 373800 -19.20343 -19.20343 -0.10109209 -0.20163727 -0.14648254 0.044843544 -19.20343 0 373900 -19.203431 -19.203431 0.04357524 -0.028395074 0.10443653 0.054684262 -19.203431 0 374000 -19.203431 -19.203431 -0.0041695674 -0.011545547 -0.00019666846 -0.00076648632 -19.203431 0 374100 -19.203431 -19.203431 -0.0024822544 -0.009935383 0.0014470092 0.0010416104 -19.203431 0 374200 -19.203431 -19.203431 -0.0022331914 -0.0033644301 -0.00078908018 -0.002546064 -19.203431 0 374300 -19.203431 -19.203431 -0.00018260665 0.00013235733 -0.00037400922 -0.00030616807 -19.203431 0 374400 -19.203431 -19.203431 -0.00016012191 -5.0069216e-05 -0.00017730374 -0.00025299277 -19.203431 0 374500 -19.203431 -19.203431 -5.1991019e-05 -4.4131868e-05 -3.6675131e-05 -7.5166058e-05 -19.203431 0 374600 -19.203431 -19.203431 -2.7880923e-05 -3.764482e-05 -1.0398647e-05 -3.5599302e-05 -19.203431 0 374678 -19.203431 -19.203431 -5.9859737e-08 -6.9716049e-08 -1.242051e-07 1.4341939e-08 -19.203431 0 Loop time of 6.62635 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2026210946 -19.2034307739 -19.2034307739 Force two-norm initial, final = 0.162051 4.60227e-08 Force max component initial, final = 0.158981 9.02947e-09 Final line search alpha, max atom move = 0.5 4.51474e-09 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3915 | 6.3915 | 6.3915 | 0.0 | 96.46 Neigh | 0.034947 | 0.034947 | 0.034947 | 0.0 | 0.53 Comm | 0.051241 | 0.051241 | 0.051241 | 0.0 | 0.77 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0011544 | 0.0011544 | 0.0011544 | 0.0 | 0.02 Other | | 0.1473 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374678 -19.195481 -19.195481 9.9328886 -2.8209931 1.3521249 31.267534 -19.195481 0 374700 -19.195973 -19.195973 -3.9364196 -7.6560113 -1.2641079 -2.8891396 -19.195973 0 374800 -19.196044 -19.196044 0.022802245 -0.071809361 0.089162265 0.051053832 -19.196044 0 374900 -19.196045 -19.196045 -0.0079862836 -0.011051364 -0.0034169827 -0.0094905037 -19.196045 0 375000 -19.196045 -19.196045 -0.0083710231 -0.012203728 -0.011117103 -0.0017922382 -19.196045 0 375100 -19.196045 -19.196045 -0.003687566 -0.0091730027 0.010005582 -0.011895277 -19.196045 0 375200 -19.196045 -19.196045 -0.0031585563 -0.004378683 -0.012763887 0.0076669013 -19.196045 0 375300 -19.196045 -19.196045 -0.0013896608 0.00098958923 0.00067913463 -0.0058377064 -19.196045 0 375400 -19.196045 -19.196045 0.00040871421 0.00034281774 0.00067057117 0.00021275371 -19.196045 0 375500 -19.196045 -19.196045 -0.00016439321 -0.00017664273 -0.00024323473 -7.3302164e-05 -19.196045 0 375583 -19.196045 -19.196045 0.00014336016 0.00016589399 0.0003187655 -5.4579029e-05 -19.196045 0 Loop time of 5.74039 on 1 procs for 905 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1954809764 -19.1960452256 -19.1960452256 Force two-norm initial, final = 0.13451 1.54475e-06 Force max component initial, final = 0.131805 1.34414e-06 Final line search alpha, max atom move = 1 1.34414e-06 Iterations, force evaluations = 905 1807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5339 | 5.5339 | 5.5339 | 0.0 | 96.40 Neigh | 0.031485 | 0.031485 | 0.031485 | 0.0 | 0.55 Comm | 0.04436 | 0.04436 | 0.04436 | 0.0 | 0.77 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.02 Other | | 0.1294 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375583 -19.18983 -19.18983 7.9398887 -2.2027134 1.0380667 24.984313 -19.18983 0 375600 -19.190135 -19.190135 -2.3105762 -1.9641491 -3.115422 -1.8521575 -19.190135 0 375700 -19.190186 -19.190186 0.022727334 0.34871292 0.24144591 -0.52197683 -19.190186 0 375800 -19.190193 -19.190193 -0.021321309 -0.051303562 -0.067399168 0.054738802 -19.190193 0 375900 -19.190193 -19.190193 0.0019594045 0.032659451 -0.040299515 0.013518277 -19.190193 0 376000 -19.190193 -19.190193 0.003586334 0.002749376 0.0023476984 0.0056619276 -19.190193 0 376100 -19.190193 -19.190193 0.00020281487 0.00033489189 1.1792909e-05 0.00026175981 -19.190193 0 376200 -19.190193 -19.190193 7.4758006e-05 0.00027812476 -6.5501505e-05 1.165076e-05 -19.190193 0 376290 -19.190193 -19.190193 -6.32614e-08 -1.5510195e-08 -1.157602e-07 -5.8513807e-08 -19.190193 0 Loop time of 4.41111 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1898303143 -19.1901929485 -19.1901929485 Force two-norm initial, final = 0.107448 1.61739e-08 Force max component initial, final = 0.105355 3.30697e-09 Final line search alpha, max atom move = 0.5 1.65348e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2428 | 4.2428 | 4.2428 | 0.0 | 96.18 Neigh | 0.03441 | 0.03441 | 0.03441 | 0.0 | 0.78 Comm | 0.034903 | 0.034903 | 0.034903 | 0.0 | 0.79 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.02 Other | | 0.09809 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376290 -19.185633 -19.185633 5.773477 -1.9435958 0.74000002 18.524027 -19.185633 0 376300 -19.18578 -19.18578 -1.5573016 -8.1513046 -4.3881515 7.8675514 -19.18578 0 376400 -19.185834 -19.185834 0.043817016 -0.088101974 0.11143284 0.10812018 -19.185834 0 376500 -19.185835 -19.185835 0.02031313 0.05109218 -0.0183666 0.028213808 -19.185835 0 376600 -19.185835 -19.185835 0.00099020564 0.001529886 0.0010895784 0.00035115248 -19.185835 0 376649 -19.185835 -19.185835 7.9365602e-05 0.0001790324 -0.00023026205 0.00028932645 -19.185835 0 Loop time of 2.27058 on 1 procs for 359 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1856326624 -19.1858347925 -19.1858347925 Force two-norm initial, final = 0.0797951 2.06879e-06 Force max component initial, final = 0.0781354 1.22039e-06 Final line search alpha, max atom move = 1 1.22039e-06 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1792 | 2.1792 | 2.1792 | 0.0 | 95.97 Neigh | 0.022395 | 0.022395 | 0.022395 | 0.0 | 0.99 Comm | 0.018164 | 0.018164 | 0.018164 | 0.0 | 0.80 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.00 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.02 Other | | 0.05035 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376649 -19.18284 -19.18284 3.7921212 -1.3937255 0.46089891 12.30919 -19.18284 0 376700 -19.182925 -19.182925 0.10282429 0.54567962 -0.21402938 -0.023177363 -19.182925 0 376800 -19.18293 -19.18293 -0.22845651 0.29373507 -0.51317913 -0.46592547 -19.18293 0 376900 -19.182931 -19.182931 0.0085599997 -0.11951983 -0.020905778 0.1661056 -19.182931 0 377000 -19.182931 -19.182931 -0.024679891 -0.029267915 -0.01129219 -0.033479567 -19.182931 0 377100 -19.182931 -19.182931 0.0067210743 0.0081018739 0.012508934 -0.00044758494 -19.182931 0 377200 -19.182931 -19.182931 -0.0055151409 -0.0030726226 -0.0047881776 -0.0086846224 -19.182931 0 377300 -19.182931 -19.182931 -0.00031274763 -0.0021274761 -0.00065794661 0.0018471798 -19.182931 0 377400 -19.182931 -19.182931 -0.0015530934 -0.002096571 -0.0019096417 -0.00065306761 -19.182931 0 377500 -19.182931 -19.182931 4.6390361e-05 5.1859016e-05 0.000296028 -0.00020871593 -19.182931 0 377600 -19.182931 -19.182931 2.0606757e-05 -8.635716e-06 2.3948543e-05 4.6507443e-05 -19.182931 0 377678 -19.182931 -19.182931 -8.4452274e-06 -9.8459833e-06 -1.1795707e-05 -3.6939922e-06 -19.182931 0 Loop time of 6.48353 on 1 procs for 1029 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1828404633 -19.1829308278 -19.1829308278 Force two-norm initial, final = 0.0530649 6.67915e-08 Force max component initial, final = 0.0519319 4.9772e-08 Final line search alpha, max atom move = 1 4.9772e-08 Iterations, force evaluations = 1029 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2707 | 6.2707 | 6.2707 | 0.0 | 96.72 Neigh | 0.015296 | 0.015296 | 0.015296 | 0.0 | 0.24 Comm | 0.049552 | 0.049552 | 0.049552 | 0.0 | 0.76 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.001163 | 0.001163 | 0.001163 | 0.0 | 0.02 Other | | 0.1466 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377678 -19.181429 -19.181429 2.1771455 -0.27564539 0.34019097 6.466891 -19.181429 0 377700 -19.181451 -19.181451 -0.03640082 -0.028519794 -0.08712049 0.0064378254 -19.181451 0 377800 -19.181453 -19.181453 -0.08238054 -0.12115098 -0.028477847 -0.097512792 -19.181453 0 377900 -19.181453 -19.181453 6.7060766e-05 3.1159957e-05 0.00022480238 -5.4780036e-05 -19.181453 0 378000 -19.181453 -19.181453 0.00018191451 -0.00023316243 0.00039819692 0.00038070905 -19.181453 0 378100 -19.181453 -19.181453 -7.5518295e-06 -5.5625395e-06 -7.9509989e-06 -9.14195e-06 -19.181453 0 378161 -19.181453 -19.181453 -2.0730842e-07 -6.1084458e-08 -6.0106514e-07 4.0224328e-08 -19.181453 0 Loop time of 3.00301 on 1 procs for 483 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1814291057 -19.1814534832 -19.1814534832 Force two-norm initial, final = 0.0277291 2.599e-09 Force max component initial, final = 0.0272874 2.53642e-09 Final line search alpha, max atom move = 1 2.53642e-09 Iterations, force evaluations = 483 963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9065 | 2.9065 | 2.9065 | 0.0 | 96.79 Neigh | 0.0051212 | 0.0051212 | 0.0051212 | 0.0 | 0.17 Comm | 0.02284 | 0.02284 | 0.02284 | 0.0 | 0.76 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.02 Other | | 0.06788 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378161 -19.181379 -19.181379 -0.0087113536 -0.17087607 -0.019773472 0.16451548 -19.181379 0 378200 -19.181379 -19.181379 -0.00076716678 0.0061383655 -0.0035818754 -0.0048579904 -19.181379 0 378300 -19.181379 -19.181379 0.0013374045 0.0015538347 0.0024183764 4.0002415e-05 -19.181379 0 378400 -19.181379 -19.181379 -0.0026010147 -0.0024725954 -0.0030000513 -0.0023303975 -19.181379 0 378500 -19.181379 -19.181379 0.00019061079 0.0001338843 5.837716e-05 0.00037957092 -19.181379 0 378600 -19.181379 -19.181379 0.00013518251 0.0001776094 0.00020620786 2.1730285e-05 -19.181379 0 378700 -19.181379 -19.181379 -3.2514424e-07 -8.5628987e-07 3.6180161e-07 -4.8094447e-07 -19.181379 0 378789 -19.181379 -19.181379 3.7252551e-08 5.1039722e-08 1.4703853e-08 4.6014078e-08 -19.181379 0 Loop time of 3.9239 on 1 procs for 628 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1813790359 -19.1813790853 -19.1813790853 Force two-norm initial, final = 0.00103082 3.26488e-10 Force max component initial, final = 0.00072108 2.15383e-10 Final line search alpha, max atom move = 1 2.15383e-10 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8047 | 3.8047 | 3.8047 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029477 | 0.029477 | 0.029477 | 0.0 | 0.75 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.00 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.02 Other | | 0.08889 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378789 -19.182695 -19.182695 -1.5892524 0.69906934 -0.14335841 -5.323468 -19.182695 0 378800 -19.18271 -19.18271 0.37065741 -0.05968709 -0.091655807 1.2633151 -19.18271 0 378900 -19.182713 -19.182713 0.011269199 -0.018155358 0.05486149 -0.0028985349 -19.182713 0 379000 -19.182713 -19.182713 -0.00099580481 -0.0014331752 -0.00062704672 -0.00092719247 -19.182713 0 379100 -19.182713 -19.182713 -0.00051817012 -1.8079249e-05 -0.0012716578 -0.00026477332 -19.182713 0 379144 -19.182713 -19.182713 -6.5306026e-09 -2.7670335e-08 1.0253639e-07 -9.4457863e-08 -19.182713 0 Loop time of 2.2721 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.182695147 -19.1827132249 -19.1827132249 Force two-norm initial, final = 0.0230003 1.07921e-07 Force max component initial, final = 0.0224645 2.19482e-08 Final line search alpha, max atom move = 0.5 1.09741e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1982 | 2.1982 | 2.1982 | 0.0 | 96.75 Neigh | 0.0048933 | 0.0048933 | 0.0048933 | 0.0 | 0.22 Comm | 0.017235 | 0.017235 | 0.017235 | 0.0 | 0.76 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.02 Other | | 0.05128 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379144 -19.185385 -19.185385 -3.3892083 1.2402325 -0.40298734 -11.00487 -19.185385 0 379200 -19.18546 -19.18546 -0.018265883 -0.14624984 -0.12924642 0.22069861 -19.18546 0 379300 -19.185462 -19.185462 0.029279655 0.041342095 0.052280798 -0.00578393 -19.185462 0 379400 -19.185462 -19.185462 -0.00078007809 0.023905116 -0.0042700694 -0.02197528 -19.185462 0 379499 -19.185462 -19.185462 9.1929785e-08 3.1132752e-07 -7.2873763e-07 6.9319946e-07 -19.185462 0 Loop time of 2.28234 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1853845337 -19.1854620334 -19.1854620334 Force two-norm initial, final = 0.0474393 5.2721e-07 Force max component initial, final = 0.0464365 1.02487e-07 Final line search alpha, max atom move = 0.5 5.12437e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2 | 2.2 | 2.2 | 0.0 | 96.39 Neigh | 0.013398 | 0.013398 | 0.013398 | 0.0 | 0.59 Comm | 0.017701 | 0.017701 | 0.017701 | 0.0 | 0.78 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.02 Other | | 0.05076 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379499 -19.189477 -19.189477 -5.1983362 1.5574631 -0.66947875 -16.482993 -19.189477 0 379500 -19.189485 -19.189485 2.1868129 3.8542194 2.9959184 -0.28969914 -19.189485 0 379600 -19.189654 -19.189654 0.027200867 -0.025766249 0.0013579209 0.10601093 -19.189654 0 379700 -19.189654 -19.189654 0.0012964595 -0.027691636 -0.0064819941 0.038063009 -19.189654 0 379800 -19.189654 -19.189654 0.0053967442 0.017934411 -0.011235285 0.0094911066 -19.189654 0 379900 -19.189654 -19.189654 -0.0041506998 -0.0037546904 0.0020790413 -0.01077645 -19.189654 0 380000 -19.189654 -19.189654 -3.0796594e-05 0.00063228514 0.0010712005 -0.0017958754 -19.189654 0 380100 -19.189654 -19.189654 0.00019483877 0.00013464065 0.00029132191 0.00015855375 -19.189654 0 380200 -19.189654 -19.189654 2.1437199e-07 7.0562786e-08 1.2740427e-07 4.4514892e-07 -19.189654 0 380205 -19.189654 -19.189654 -4.669087e-10 -2.5207376e-08 2.7737451e-08 -3.9308007e-09 -19.189654 0 Loop time of 4.24567 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1894767964 -19.1896542832 -19.1896542832 Force two-norm initial, final = 0.0709343 1.20858e-09 Force max component initial, final = 0.0695428 2.68784e-10 Final line search alpha, max atom move = 0.5 1.34392e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0978 | 4.0978 | 4.0978 | 0.0 | 96.52 Neigh | 0.018778 | 0.018778 | 0.018778 | 0.0 | 0.44 Comm | 0.033158 | 0.033158 | 0.033158 | 0.0 | 0.78 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.02 Other | | 0.09497 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380205 -19.195014 -19.195014 -6.9462883 1.8609862 -0.89404711 -21.805804 -19.195014 0 380300 -19.195324 -19.195324 -0.031192519 0.30499322 0.10941823 -0.507989 -19.195324 0 380400 -19.195329 -19.195329 -0.050740844 0.05894054 -0.17279403 -0.038369044 -19.195329 0 380500 -19.19533 -19.19533 -0.09621857 -0.13359871 -0.2790703 0.12401331 -19.19533 0 380600 -19.195331 -19.195331 0.1143098 -0.099962446 0.25184203 0.19104983 -19.195331 0 380700 -19.195331 -19.195331 -0.037319615 -0.08776163 -0.015188417 -0.0090087987 -19.195331 0 380800 -19.195331 -19.195331 0.030358163 0.016000346 0.038560932 0.036513212 -19.195331 0 380900 -19.195331 -19.195331 -0.010321419 -0.025728638 0.006103554 -0.011339173 -19.195331 0 381000 -19.195331 -19.195331 -0.00070194784 -0.0011481877 -0.0026061029 0.0016484471 -19.195331 0 381100 -19.195331 -19.195331 -2.9283925e-05 -1.0402148e-05 -7.4706596e-05 -2.7430305e-06 -19.195331 0 381120 -19.195331 -19.195331 -0.00015090653 -0.00035523916 0.00010943278 -0.0002069132 -19.195331 0 Loop time of 5.72472 on 1 procs for 915 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1950141615 -19.1953313931 -19.1953313931 Force two-norm initial, final = 0.0937631 1.88392e-06 Force max component initial, final = 0.0919811 1.49801e-06 Final line search alpha, max atom move = 1 1.49801e-06 Iterations, force evaluations = 915 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5242 | 5.5242 | 5.5242 | 0.0 | 96.50 Neigh | 0.027087 | 0.027087 | 0.027087 | 0.0 | 0.47 Comm | 0.044214 | 0.044214 | 0.044214 | 0.0 | 0.77 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.02 Other | | 0.1281 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381120 -19.202037 -19.202037 -8.6230385 2.2197065 -1.1668531 -26.921969 -19.202037 0 381200 -19.202525 -19.202525 0.17662428 0.55926926 0.091613364 -0.1210098 -19.202525 0 381300 -19.202531 -19.202531 -0.063203209 0.029620847 -0.16424036 -0.05499011 -19.202531 0 381400 -19.202531 -19.202531 -0.0083317031 0.00071658389 -0.018095543 -0.0076161501 -19.202531 0 381500 -19.202531 -19.202531 0.00095698444 0.0014313235 0.0041453581 -0.0027057283 -19.202531 0 381600 -19.202531 -19.202531 0.00022324762 0.00026822001 -3.2289699e-05 0.00043381257 -19.202531 0 381700 -19.202531 -19.202531 -1.0897483e-05 -1.421943e-05 -1.5608036e-05 -2.8649841e-06 -19.202531 0 381800 -19.202531 -19.202531 4.277393e-07 -2.438475e-06 1.2823076e-05 -9.1013829e-06 -19.202531 0 381900 -19.202531 -19.202531 2.5068165e-06 3.6097593e-06 2.7498128e-07 3.635709e-06 -19.202531 0 382000 -19.202531 -19.202531 2.9134618e-11 1.3373729e-09 -3.5071701e-09 2.2572011e-09 -19.202531 0 382094 -19.202531 -19.202531 3.7189924e-11 5.4496092e-11 3.2540782e-11 2.4532899e-11 -19.202531 0 Loop time of 6.01969 on 1 procs for 974 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2020371099 -19.2025313421 -19.2025313421 Force two-norm initial, final = 0.115738 6.1494e-13 Force max component initial, final = 0.113531 2.29724e-13 Final line search alpha, max atom move = 1 2.29724e-13 Iterations, force evaluations = 974 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8007 | 5.8007 | 5.8007 | 0.0 | 96.36 Neigh | 0.036673 | 0.036673 | 0.036673 | 0.0 | 0.61 Comm | 0.047424 | 0.047424 | 0.047424 | 0.0 | 0.79 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.02 Other | | 0.1336 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382094 -19.210567 -19.210567 -10.272456 2.3552359 -1.3477859 -31.824818 -19.210567 0 382100 -19.211031 -19.211031 2.1778509 4.3153368 3.6353898 -1.4171739 -19.211031 0 382200 -19.211269 -19.211269 0.02439981 0.70289484 -0.11894485 -0.51075055 -19.211269 0 382300 -19.211272 -19.211272 0.022884693 0.050951213 0.038090728 -0.020387863 -19.211272 0 382400 -19.211272 -19.211272 0.013561258 -0.069277231 0.0027406827 0.10722032 -19.211272 0 382500 -19.211272 -19.211272 -0.0033571647 -0.0027102139 -0.0037662842 -0.003594996 -19.211272 0 382600 -19.211272 -19.211272 -0.00063397516 -0.0016440801 0.0073148765 -0.0075727219 -19.211272 0 382700 -19.211272 -19.211272 -0.00015352357 -0.0015352532 0.0014131434 -0.00033846094 -19.211272 0 382800 -19.211272 -19.211272 0.00063658701 0.00062805866 0.0006296037 0.00065209868 -19.211272 0 382900 -19.211272 -19.211272 0.00011953584 1.3951406e-05 0.00039549006 -5.0833946e-05 -19.211272 0 383000 -19.211272 -19.211272 0.00025951607 0.00082427863 -0.00034622407 0.00030049365 -19.211272 0 383008 -19.211272 -19.211272 0.00013379916 0.00046431444 2.9974491e-05 -9.2891454e-05 -19.211272 0 Loop time of 5.76021 on 1 procs for 914 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2105670151 -19.2112721331 -19.2112721331 Force two-norm initial, final = 0.136699 2.08747e-06 Force max component initial, final = 0.13416 1.95646e-06 Final line search alpha, max atom move = 1 1.95646e-06 Iterations, force evaluations = 914 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.549 | 5.549 | 5.549 | 0.0 | 96.33 Neigh | 0.035285 | 0.035285 | 0.035285 | 0.0 | 0.61 Comm | 0.045536 | 0.045536 | 0.045536 | 0.0 | 0.79 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.02 Other | | 0.1291 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383008 -19.220591 -19.220591 -11.652572 2.4038084 -1.4716422 -35.889882 -19.220591 0 383100 -19.221504 -19.221504 0.12441843 1.4127901 -1.1682427 0.12870793 -19.221504 0 383200 -19.221516 -19.221516 0.18331885 0.096677922 0.23950807 0.21377056 -19.221516 0 383300 -19.221516 -19.221516 6.0213441e-05 0.036315932 -0.043591115 0.0074558239 -19.221516 0 383400 -19.221516 -19.221516 0.0028102814 -0.0082357908 0.0099806141 0.0066860208 -19.221516 0 383500 -19.221516 -19.221516 0.0066952673 0.022876195 0.0036849709 -0.0064753643 -19.221516 0 383600 -19.221516 -19.221516 -0.00069059391 -0.002559492 -0.004375896 0.0048636063 -19.221516 0 383700 -19.221516 -19.221516 -0.00010517945 -0.00011687774 -4.2265299e-05 -0.00015639531 -19.221516 0 383719 -19.221516 -19.221516 9.8741713e-08 -7.8304829e-07 4.7771652e-06 -3.6978918e-06 -19.221516 0 Loop time of 4.47814 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2205909162 -19.221516375 -19.221516375 Force two-norm initial, final = 0.15409 3.83548e-08 Force max component initial, final = 0.151235 2.01222e-08 Final line search alpha, max atom move = 0.5 1.00611e-08 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2964 | 4.2964 | 4.2964 | 0.0 | 95.94 Neigh | 0.043545 | 0.043545 | 0.043545 | 0.0 | 0.97 Comm | 0.036583 | 0.036583 | 0.036583 | 0.0 | 0.82 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.02 Other | | 0.1006 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383719 -19.231947 -19.231947 -13.036985 2.0075835 -1.4680441 -39.650494 -19.231947 0 383800 -19.233052 -19.233052 -0.25623543 -0.29052962 -0.51970256 0.041525909 -19.233052 0 383900 -19.233076 -19.233076 0.032977384 -0.13555732 -0.47021108 0.70470055 -19.233076 0 384000 -19.233079 -19.233079 0.012818203 -0.16620081 0.36685951 -0.16220408 -19.233079 0 384100 -19.23308 -19.23308 0.083359947 0.12404092 0.074711124 0.0513278 -19.23308 0 384200 -19.23308 -19.23308 -0.00067268004 -0.0048398249 0.0066335284 -0.0038117436 -19.23308 0 384300 -19.23308 -19.23308 -3.3903741e-05 0.00022849175 -9.7340341e-05 -0.00023286263 -19.23308 0 384400 -19.23308 -19.23308 -8.2586984e-08 1.0226086e-07 9.0012623e-08 -4.4003444e-07 -19.23308 0 384425 -19.23308 -19.23308 -1.6021622e-10 -1.8679729e-09 2.7510623e-09 -1.363738e-09 -19.23308 0 Loop time of 4.5715 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2319466983 -19.2330803263 -19.2330803263 Force two-norm initial, final = 0.169986 7.49137e-10 Force max component initial, final = 0.167006 1.48099e-10 Final line search alpha, max atom move = 0.5 7.40493e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.374 | 4.374 | 4.374 | 0.0 | 95.68 Neigh | 0.057077 | 0.057077 | 0.057077 | 0.0 | 1.25 Comm | 0.037838 | 0.037838 | 0.037838 | 0.0 | 0.83 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.02 Other | | 0.1017 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384425 -19.244254 -19.244254 -13.678128 1.4470658 -1.3163252 -41.165124 -19.244254 0 384500 -19.245478 -19.245478 0.021414346 -2.2340839 3.3033203 -1.0049934 -19.245478 0 384600 -19.245513 -19.245513 0.20216093 0.22852241 0.26187018 0.1160902 -19.245513 0 384700 -19.245514 -19.245514 -0.033315564 -0.0049946704 -0.17180969 0.076857671 -19.245514 0 384800 -19.245514 -19.245514 0.012563436 0.0075505282 0.0084939018 0.021645878 -19.245514 0 384900 -19.245514 -19.245514 0.0036220521 0.0037191867 -0.002517054 0.0096640236 -19.245514 0 385000 -19.245514 -19.245514 0.00074290803 0.0017987695 0.0008209831 -0.00039102852 -19.245514 0 385100 -19.245514 -19.245514 0.0028282498 -0.00065478759 0.012863134 -0.0037235971 -19.245514 0 385200 -19.245514 -19.245514 0.00027613031 0.00028220247 0.00052322836 2.2960088e-05 -19.245514 0 385300 -19.245514 -19.245514 -7.6149195e-05 -7.6469735e-05 -2.2929547e-05 -0.0001290483 -19.245514 0 385400 -19.245514 -19.245514 1.5816771e-05 7.3737634e-06 -5.6906649e-06 4.5767216e-05 -19.245514 0 385492 -19.245514 -19.245514 -4.8748559e-10 7.1617361e-10 -1.4696795e-08 1.2518165e-08 -19.245514 0 Loop time of 6.73597 on 1 procs for 1067 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2442541023 -19.2455140669 -19.2455140669 Force two-norm initial, final = 0.17636 7.81451e-10 Force max component initial, final = 0.173299 1.44461e-10 Final line search alpha, max atom move = 0.5 7.22305e-11 Iterations, force evaluations = 1067 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4716 | 6.4716 | 6.4716 | 0.0 | 96.07 Neigh | 0.057248 | 0.057248 | 0.057248 | 0.0 | 0.85 Comm | 0.054237 | 0.054237 | 0.054237 | 0.0 | 0.81 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.00 Modify | 0.001168 | 0.001168 | 0.001168 | 0.0 | 0.02 Other | | 0.1515 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 64 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385492 -19.256759 -19.256759 -13.606405 0.48430119 -0.90115274 -40.402363 -19.256759 0 385500 -19.257666 -19.257666 -6.8719945 -30.03015 13.64145 -4.2272836 -19.257666 0 385600 -19.257987 -19.257987 0.0029642265 -0.012597786 -0.18541873 0.2069092 -19.257987 0 385700 -19.257993 -19.257993 0.0058509291 -0.16881778 0.20707195 -0.020701377 -19.257993 0 385800 -19.257993 -19.257993 -0.066920616 0.11958628 -0.19443839 -0.12590974 -19.257993 0 385900 -19.257995 -19.257995 -0.0068724296 -0.031491458 -0.031639086 0.042513255 -19.257995 0 386000 -19.257995 -19.257995 0.034167365 0.04740381 0.048027434 0.0070708525 -19.257995 0 386100 -19.257995 -19.257995 -0.011459935 -0.010220277 -0.0096351756 -0.014524351 -19.257995 0 386200 -19.257995 -19.257995 0.00010220007 0.00015095589 5.0863854e-05 0.00010478047 -19.257995 0 386300 -19.257995 -19.257995 0.00050774217 0.00081413794 0.0002275039 0.00048158466 -19.257995 0 386400 -19.257995 -19.257995 8.1970206e-07 -4.335021e-08 1.5105943e-06 9.9186207e-07 -19.257995 0 386500 -19.257995 -19.257995 2.9476694e-06 9.6162667e-07 4.7180958e-06 3.1632857e-06 -19.257995 0 386556 -19.257995 -19.257995 4.444535e-10 9.3556563e-09 -8.0716642e-09 4.9368454e-11 -19.257995 0 Loop time of 6.72952 on 1 procs for 1064 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2567589338 -19.2579948974 -19.2579948974 Force two-norm initial, final = 0.172951 7.70765e-11 Force max component initial, final = 0.170002 3.9342e-11 Final line search alpha, max atom move = 0.5 1.9671e-11 Iterations, force evaluations = 1064 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4957 | 6.4957 | 6.4957 | 0.0 | 96.53 Neigh | 0.030855 | 0.030855 | 0.030855 | 0.0 | 0.46 Comm | 0.051622 | 0.051622 | 0.051622 | 0.0 | 0.77 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0011852 | 0.0011852 | 0.0011852 | 0.0 | 0.02 Other | | 0.1499 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386556 -19.268239 -19.268239 -12.002889 -0.49611764 0.11231057 -35.624861 -19.268239 0 386600 -19.269162 -19.269162 -1.8305137 1.7877908 -2.8256525 -4.4536795 -19.269162 0 386700 -19.269213 -19.269213 -0.036931695 -0.0012055144 -0.1249054 0.015315826 -19.269213 0 386800 -19.269213 -19.269213 -0.00091654851 0.022404422 1.937373e-05 -0.025173441 -19.269213 0 386900 -19.269214 -19.269214 0.072004901 0.016441557 0.073543843 0.1260293 -19.269214 0 387000 -19.269214 -19.269214 -6.4840558e-05 0.00076911791 0.00021540732 -0.0011790469 -19.269214 0 387100 -19.269214 -19.269214 0.00071971754 0.00020616241 -0.00011196944 0.0020649597 -19.269214 0 387200 -19.269214 -19.269214 -0.00059772478 -0.00096827234 -0.0010994658 0.00027456382 -19.269214 0 387300 -19.269214 -19.269214 0.00012218686 0.00015643793 0.00017304796 3.7074684e-05 -19.269214 0 387400 -19.269214 -19.269214 7.7379749e-07 1.3244796e-06 1.7608281e-06 -7.6391525e-07 -19.269214 0 387500 -19.269214 -19.269214 4.2145726e-07 5.6893327e-07 6.2227255e-07 7.3165945e-08 -19.269214 0 387558 -19.269214 -19.269214 -3.8712126e-09 4.858009e-09 2.6580814e-09 -1.9129728e-08 -19.269214 0 Loop time of 6.23813 on 1 procs for 1002 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2682391992 -19.2692136685 -19.2692136685 Force two-norm initial, final = 0.152497 8.70409e-11 Force max component initial, final = 0.149827 8.04604e-11 Final line search alpha, max atom move = 1 8.04604e-11 Iterations, force evaluations = 1002 2003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9872 | 5.9872 | 5.9872 | 0.0 | 95.98 Neigh | 0.061341 | 0.061341 | 0.061341 | 0.0 | 0.98 Comm | 0.050069 | 0.050069 | 0.050069 | 0.0 | 0.80 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.00 Modify | 0.0010648 | 0.0010648 | 0.0010648 | 0.0 | 0.02 Other | | 0.1382 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 66 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387558 -19.276957 -19.276957 -9.0949802 -2.1548059 1.2237648 -26.353899 -19.276957 0 387600 -19.277449 -19.277449 0.10841281 -0.042504727 0.033973629 0.33376953 -19.277449 0 387700 -19.277481 -19.277481 0.048078511 0.015175742 0.14885786 -0.019798068 -19.277481 0 387800 -19.277482 -19.277482 -0.031067186 -0.056014635 -0.0034873158 -0.033699607 -19.277482 0 387900 -19.277482 -19.277482 -0.007433008 -0.018849153 -0.016433444 0.012983574 -19.277482 0 388000 -19.277482 -19.277482 -0.00040808999 -0.00083682544 -0.00094233724 0.00055489271 -19.277482 0 388100 -19.277482 -19.277482 4.863182e-06 -0.00010603534 -0.00010771354 0.00022833843 -19.277482 0 388200 -19.277482 -19.277482 5.7349543e-07 3.724141e-07 2.8278012e-07 1.0652921e-06 -19.277482 0 388300 -19.277482 -19.277482 9.443319e-09 -2.4210568e-08 -1.1215418e-07 1.6469471e-07 -19.277482 0 388400 -19.277482 -19.277482 2.9935632e-09 5.0483018e-09 -4.4020835e-09 8.3344712e-09 -19.277482 0 388500 -19.277482 -19.277482 4.8544337e-09 3.8345144e-09 6.4192407e-09 4.3095459e-09 -19.277482 0 388600 -19.277482 -19.277482 -1.6959221e-10 -1.96035e-10 -4.0233016e-10 8.9588512e-11 -19.277482 0 388700 -19.277482 -19.277482 -1.0962372e-10 -1.6172824e-10 -1.9582461e-10 2.8681698e-11 -19.277482 0 388704 -19.277482 -19.277482 -1.3757169e-10 -1.3958377e-10 -2.9519904e-10 2.2067732e-11 -19.277482 0 Loop time of 7.19581 on 1 procs for 1146 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2769573309 -19.2774817372 -19.2774817372 Force two-norm initial, final = 0.113273 1.39114e-12 Force max component initial, final = 0.11079 1.24062e-12 Final line search alpha, max atom move = 1 1.24062e-12 Iterations, force evaluations = 1146 2289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9403 | 6.9403 | 6.9403 | 0.0 | 96.45 Neigh | 0.03845 | 0.03845 | 0.03845 | 0.0 | 0.53 Comm | 0.055727 | 0.055727 | 0.055727 | 0.0 | 0.77 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.0012109 | 0.0012109 | 0.0012109 | 0.0 | 0.02 Other | | 0.1599 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 43 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388704 -19.281142 -19.281142 -4.4994653 -3.7393324 2.5272639 -12.286327 -19.281142 0 388800 -19.281248 -19.281248 -0.19364171 -0.22878737 -0.22449805 -0.12763971 -19.281248 0 388900 -19.28125 -19.28125 -0.1722558 -0.22115459 -0.043718008 -0.25189481 -19.28125 0 389000 -19.281251 -19.281251 -0.035395994 -0.019000078 0.019035541 -0.10622344 -19.281251 0 389100 -19.281252 -19.281252 0.00057830602 0.0012736183 0.0024825634 -0.0020212636 -19.281252 0 389200 -19.281252 -19.281252 -0.0033329032 -0.0026839023 -0.0028965983 -0.0044182091 -19.281252 0 389300 -19.281252 -19.281252 -0.00092503909 -0.00011970842 -0.00080515669 -0.0018502522 -19.281252 0 389400 -19.281252 -19.281252 -0.00012796235 -7.8468254e-05 0.000183454 -0.00048887281 -19.281252 0 389448 -19.281252 -19.281252 -2.4143291e-05 -2.9606073e-05 -3.1528302e-05 -1.1295498e-05 -19.281252 0 Loop time of 4.70321 on 1 procs for 744 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2811420411 -19.2812517389 -19.2812517389 Force two-norm initial, final = 0.0558891 2.45049e-07 Force max component initial, final = 0.0516358 1.32479e-07 Final line search alpha, max atom move = 0.5 6.62394e-08 Iterations, force evaluations = 744 1487 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.547 | 4.547 | 4.547 | 0.0 | 96.68 Neigh | 0.015081 | 0.015081 | 0.015081 | 0.0 | 0.32 Comm | 0.035858 | 0.035858 | 0.035858 | 0.0 | 0.76 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.02 Other | | 0.1043 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389448 -19.279964 -19.279964 1.1988311 -5.2143173 4.4571426 4.3536679 -19.279964 0 389500 -19.27998 -19.27998 -0.0087625401 0.10225149 -0.0055787515 -0.12296036 -19.27998 0 389600 -19.27998 -19.27998 -0.12203035 -0.17610334 -0.22468838 0.034700682 -19.27998 0 389700 -19.27998 -19.27998 -0.0017090199 0.012089834 0.0028691091 -0.020086003 -19.27998 0 389800 -19.27998 -19.27998 0.088769095 0.14829059 0.086914343 0.031102346 -19.27998 0 389900 -19.27998 -19.27998 -0.0024252911 -0.00334433 -0.0012692012 -0.0026623422 -19.27998 0 389979 -19.27998 -19.27998 0.00015457544 0.00017754166 0.00011900219 0.00016718246 -19.27998 0 Loop time of 3.41685 on 1 procs for 531 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2799642571 -19.2799804975 -19.2799804975 Force two-norm initial, final = 0.0343352 1.27297e-06 Force max component initial, final = 0.0219112 7.46169e-07 Final line search alpha, max atom move = 1 7.46169e-07 Iterations, force evaluations = 531 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3102 | 3.3102 | 3.3102 | 0.0 | 96.88 Neigh | 0.0034647 | 0.0034647 | 0.0034647 | 0.0 | 0.10 Comm | 0.025504 | 0.025504 | 0.025504 | 0.0 | 0.75 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.00 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.02 Other | | 0.07697 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389979 -19.274197 -19.274197 6.6872749 -5.5131634 5.8342189 19.740769 -19.274197 0 390000 -19.274409 -19.274409 -1.1999056 -1.4459608 -0.50050064 -1.6532553 -19.274409 0 390100 -19.274457 -19.274457 -0.014602458 -0.0056259453 -0.015535112 -0.022646317 -19.274457 0 390200 -19.274458 -19.274458 0.034752921 0.035514284 0.11553688 -0.046792401 -19.274458 0 390300 -19.274458 -19.274458 0.013525506 0.043656949 0.029453311 -0.032533741 -19.274458 0 390400 -19.274458 -19.274458 0.00041416208 -0.0021363864 0.0037004087 -0.00032153612 -19.274458 0 390500 -19.274458 -19.274458 0.00059930712 0.0032608343 0.0029913011 -0.0044542141 -19.274458 0 390557 -19.274458 -19.274458 0.00060625972 0.00069560796 0.0013837511 -0.00026057985 -19.274458 0 Loop time of 3.70631 on 1 procs for 578 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2741965891 -19.2744579623 -19.2744579623 Force two-norm initial, final = 0.090963 6.67513e-06 Force max component initial, final = 0.0829562 5.81539e-06 Final line search alpha, max atom move = 1 5.81539e-06 Iterations, force evaluations = 578 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5543 | 3.5543 | 3.5543 | 0.0 | 95.90 Neigh | 0.038039 | 0.038039 | 0.038039 | 0.0 | 1.03 Comm | 0.030097 | 0.030097 | 0.030097 | 0.0 | 0.81 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.02 Other | | 0.08307 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390557 -19.26569 -19.26569 10.285786 -5.9549629 6.4390033 30.373317 -19.26569 0 390600 -19.266238 -19.266238 -0.16237789 0.052898074 -0.28088622 -0.25914551 -19.266238 0 390700 -19.26627 -19.26627 0.097656739 0.15672002 0.094048851 0.042201347 -19.26627 0 390800 -19.266271 -19.266271 0.01556745 0.021530983 -0.047486455 0.072657822 -19.266271 0 390900 -19.266271 -19.266271 0.013853416 -0.054176337 0.054679711 0.041056874 -19.266271 0 391000 -19.266271 -19.266271 -0.00030354094 0.0040590795 0.00096593721 -0.0059356396 -19.266271 0 391100 -19.266271 -19.266271 0.0077095729 0.0069802407 0.0032407512 0.012907727 -19.266271 0 391200 -19.266271 -19.266271 -0.00061014204 -0.00099664579 -0.0005544211 -0.00027935922 -19.266271 0 391300 -19.266271 -19.266271 -4.2586682e-05 -4.9636267e-05 -4.0685874e-05 -3.7437906e-05 -19.266271 0 391347 -19.266271 -19.266271 2.0017827e-05 4.434709e-05 -3.7328177e-05 5.3034569e-05 -19.266271 0 Loop time of 5.07885 on 1 procs for 790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2656904389 -19.2662707319 -19.2662707319 Force two-norm initial, final = 0.135058 3.38359e-07 Force max component initial, final = 0.127662 2.22893e-07 Final line search alpha, max atom move = 1 2.22893e-07 Iterations, force evaluations = 790 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.891 | 4.891 | 4.891 | 0.0 | 96.30 Neigh | 0.033551 | 0.033551 | 0.033551 | 0.0 | 0.66 Comm | 0.039843 | 0.039843 | 0.039843 | 0.0 | 0.78 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.02 Other | | 0.1135 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391347 -19.259066 -19.259066 8.6953002 1.8640442 -0.60537543 24.827232 -19.259066 0 391400 -19.259444 -19.259444 0.62595584 -0.13555046 1.7972517 0.2161663 -19.259444 0 391500 -19.259455 -19.259455 0.011767537 -0.12175447 0.11842114 0.038635944 -19.259455 0 391600 -19.259456 -19.259456 0.2107377 0.33616059 0.0797806 0.2162719 -19.259456 0 391700 -19.259456 -19.259456 -0.055660106 -0.25963073 -0.42408859 0.516739 -19.259456 0 391800 -19.259457 -19.259457 -0.006045742 0.0082126706 -0.0063097986 -0.020040098 -19.259457 0 391900 -19.259457 -19.259457 0.0078993283 0.0080587032 0.0051906719 0.01044861 -19.259457 0 392000 -19.259457 -19.259457 -0.0010395346 -0.0013132697 -0.00048876847 -0.0013165657 -19.259457 0 392053 -19.259457 -19.259457 5.2419935e-07 1.0212314e-05 -9.1397689e-06 5.000531e-07 -19.259457 0 Loop time of 4.39561 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2590661955 -19.2594570025 -19.2594570025 Force two-norm initial, final = 0.106559 6.45303e-07 Force max component initial, final = 0.104382 1.41201e-07 Final line search alpha, max atom move = 0.5 7.06006e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2289 | 4.2289 | 4.2289 | 0.0 | 96.21 Neigh | 0.032543 | 0.032543 | 0.032543 | 0.0 | 0.74 Comm | 0.034927 | 0.034927 | 0.034927 | 0.0 | 0.79 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.02 Other | | 0.09825 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392053 -19.248833 -19.248833 12.401662 -5.2074257 5.2329788 37.179434 -19.248833 0 392100 -19.24963 -19.24963 2.3509198 0.98912649 5.6989428 0.36469005 -19.24963 0 392200 -19.249678 -19.249678 0.006454923 0.014495072 0.00012708727 0.0047426099 -19.249678 0 392300 -19.249678 -19.249678 -0.037770266 -0.046435165 -0.044042228 -0.022833404 -19.249678 0 392400 -19.249678 -19.249678 -5.8857646e-05 3.0872583e-05 -0.00019458522 -1.2860299e-05 -19.249678 0 392425 -19.249678 -19.249678 7.2155263e-06 1.058176e-05 4.5187542e-06 6.5460648e-06 -19.249678 0 Loop time of 2.36002 on 1 procs for 372 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2488329655 -19.249677907 -19.249677907 Force two-norm initial, final = 0.162125 7.36782e-07 Force max component initial, final = 0.156356 1.35237e-07 Final line search alpha, max atom move = 0.5 6.76187e-08 Iterations, force evaluations = 372 743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.255 | 2.255 | 2.255 | 0.0 | 95.55 Neigh | 0.032444 | 0.032444 | 0.032444 | 0.0 | 1.37 Comm | 0.019677 | 0.019677 | 0.019677 | 0.0 | 0.83 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.02 Other | | 0.05243 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392425 -19.239539 -19.239539 12.345579 -4.4986696 4.7389384 36.796468 -19.239539 0 392500 -19.240312 -19.240312 0.044484268 -0.11084785 -0.151145 0.39544566 -19.240312 0 392600 -19.240333 -19.240333 -0.68068161 -1.441249 0.41362639 -1.0144222 -19.240333 0 392700 -19.240334 -19.240334 -0.052011471 0.013553774 -0.10573496 -0.063853225 -19.240334 0 392800 -19.240334 -19.240334 -0.0074803292 -0.004161069 -0.0071695025 -0.011110416 -19.240334 0 392900 -19.240334 -19.240334 -0.0011850283 -0.0062415564 0.015372899 -0.012686428 -19.240334 0 393000 -19.240334 -19.240334 0.00081876134 0.00082143076 -0.00022693034 0.0018617836 -19.240334 0 393100 -19.240334 -19.240334 -0.0060375011 -0.0043924634 -0.0064061425 -0.0073138975 -19.240334 0 393200 -19.240334 -19.240334 0.0001035133 0.00065193725 5.3416857e-05 -0.00039481421 -19.240334 0 393300 -19.240334 -19.240334 8.9465218e-06 2.4632878e-05 3.0588936e-05 -2.8382249e-05 -19.240334 0 393400 -19.240334 -19.240334 1.9404789e-07 2.9997835e-07 9.8758193e-07 -7.0541663e-07 -19.240334 0 393500 -19.240334 -19.240334 -9.3988067e-09 -2.7472817e-08 8.3053658e-09 -9.0289692e-09 -19.240334 0 393584 -19.240334 -19.240334 -2.4608396e-08 -7.6051741e-09 9.5875206e-10 -6.7178766e-08 -19.240334 0 Loop time of 7.23918 on 1 procs for 1159 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2395386099 -19.2403341504 -19.2403341504 Force two-norm initial, final = 0.15978 2.88141e-10 Force max component initial, final = 0.154803 2.82608e-10 Final line search alpha, max atom move = 1 2.82608e-10 Iterations, force evaluations = 1159 2313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9811 | 6.9811 | 6.9811 | 0.0 | 96.44 Neigh | 0.040152 | 0.040152 | 0.040152 | 0.0 | 0.55 Comm | 0.055991 | 0.055991 | 0.055991 | 0.0 | 0.77 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0012889 | 0.0012889 | 0.0012889 | 0.0 | 0.02 Other | | 0.1604 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393584 -19.231382 -19.231382 10.746462 -4.3006799 3.9763275 32.563739 -19.231382 0 393600 -19.231919 -19.231919 2.8811228 6.7169707 0.82250932 1.1038882 -19.231919 0 393700 -19.232008 -19.232008 -0.068819852 -0.14857145 -0.21470652 0.15681842 -19.232008 0 393800 -19.232016 -19.232016 0.047837754 0.029501806 0.030994156 0.083017299 -19.232016 0 393900 -19.232016 -19.232016 0.00056564177 -0.032335692 -0.019937923 0.05397054 -19.232016 0 394000 -19.232016 -19.232016 -0.012678334 0.028609405 -0.018417893 -0.048226513 -19.232016 0 394100 -19.232016 -19.232016 8.7746609e-05 0.0010037519 0.0011744391 -0.0019149512 -19.232016 0 394200 -19.232016 -19.232016 -0.0059812169 -0.0096446487 0.0013764929 -0.0096754949 -19.232016 0 394300 -19.232016 -19.232016 0.00067729554 0.0014532799 0.0006322583 -5.3651536e-05 -19.232016 0 394400 -19.232016 -19.232016 -0.0012635044 -0.0014730233 -0.00025045344 -0.0020670367 -19.232016 0 394434 -19.232016 -19.232016 -0.00031413837 -0.00080730914 -0.00024666205 0.00011155609 -19.232016 0 Loop time of 5.34957 on 1 procs for 850 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2313822916 -19.2320160192 -19.2320160192 Force two-norm initial, final = 0.141522 3.75674e-06 Force max component initial, final = 0.137048 3.39906e-06 Final line search alpha, max atom move = 1 3.39906e-06 Iterations, force evaluations = 850 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1579 | 5.1579 | 5.1579 | 0.0 | 96.42 Neigh | 0.030612 | 0.030612 | 0.030612 | 0.0 | 0.57 Comm | 0.041362 | 0.041362 | 0.041362 | 0.0 | 0.77 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.00 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.02 Other | | 0.1186 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394434 -19.224591 -19.224591 9.143137 -3.3442322 3.2649868 27.508656 -19.224591 0 394500 -19.225036 -19.225036 -0.13727058 -0.1671472 -0.048506739 -0.19615781 -19.225036 0 394600 -19.225044 -19.225044 -0.022895872 -0.019263909 -0.015164101 -0.034259608 -19.225044 0 394700 -19.225044 -19.225044 0.0042917953 0.011925943 0.012528233 -0.01157879 -19.225044 0 394800 -19.225044 -19.225044 -0.0034446073 0.012538646 -0.027346352 0.0044738847 -19.225044 0 394900 -19.225044 -19.225044 0.0016126078 0.0015269752 0.0018513545 0.0014594939 -19.225044 0 395000 -19.225044 -19.225044 -9.5810302e-05 -0.00043582528 0.00019303803 -4.4643655e-05 -19.225044 0 395100 -19.225044 -19.225044 -3.8875223e-06 4.0866365e-06 1.1058565e-05 -2.6807768e-05 -19.225044 0 395145 -19.225044 -19.225044 -2.640831e-09 2.4081518e-07 2.1295625e-06 -2.3783002e-06 -19.225044 0 Loop time of 4.42995 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2245908542 -19.2250436606 -19.2250436606 Force two-norm initial, final = 0.119358 2.19905e-08 Force max component initial, final = 0.115812 1.00126e-08 Final line search alpha, max atom move = 0.5 5.00628e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2744 | 4.2744 | 4.2744 | 0.0 | 96.49 Neigh | 0.021351 | 0.021351 | 0.021351 | 0.0 | 0.48 Comm | 0.034335 | 0.034335 | 0.034335 | 0.0 | 0.78 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.02 Other | | 0.09892 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395145 -19.219271 -19.219271 7.0706688 -2.8408928 2.4317771 21.621122 -19.219271 0 395200 -19.219544 -19.219544 -0.79324027 -0.87682085 -0.16262507 -1.3402749 -19.219544 0 395300 -19.219551 -19.219551 -0.028909616 -0.028665052 0.048647037 -0.10671083 -19.219551 0 395400 -19.219553 -19.219553 0.0087519478 0.041174076 0.027853823 -0.042772056 -19.219553 0 395500 -19.219553 -19.219553 0.0030701729 0.0038331644 0.001127794 0.0042495602 -19.219553 0 395600 -19.219553 -19.219553 3.2162147e-05 0.0044106578 -0.0064804306 0.0021662593 -19.219553 0 395700 -19.219553 -19.219553 0.003752621 0.0033530979 -0.0026325006 0.010537266 -19.219553 0 395800 -19.219553 -19.219553 0.00093442883 0.00027125705 0.0014486134 0.001083416 -19.219553 0 395900 -19.219553 -19.219553 2.7890529e-07 -3.4036951e-05 -1.8366414e-05 5.3240081e-05 -19.219553 0 396000 -19.219553 -19.219553 -5.4886058e-05 -8.0008227e-05 -2.1005896e-05 -6.3644051e-05 -19.219553 0 396100 -19.219553 -19.219553 3.4145959e-06 6.8370116e-06 1.2569316e-07 3.2810828e-06 -19.219553 0 396200 -19.219553 -19.219553 9.2745848e-08 7.1547702e-07 -1.7680785e-06 1.330839e-06 -19.219553 0 396202 -19.219553 -19.219553 2.5078576e-10 -8.3490803e-10 2.9045363e-09 -1.317271e-09 -19.219553 0 Loop time of 6.53154 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2192707784 -19.2195531692 -19.2195531692 Force two-norm initial, final = 0.0938685 6.95099e-10 Force max component initial, final = 0.0910529 1.81118e-10 Final line search alpha, max atom move = 0.5 9.0559e-11 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3061 | 6.3061 | 6.3061 | 0.0 | 96.55 Neigh | 0.028492 | 0.028492 | 0.028492 | 0.0 | 0.44 Comm | 0.050183 | 0.050183 | 0.050183 | 0.0 | 0.77 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.0011423 | 0.0011423 | 0.0011423 | 0.0 | 0.02 Other | | 0.1454 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396202 -19.21545 -19.21545 5.2284854 -1.9493233 1.912648 15.722132 -19.21545 0 396300 -19.215593 -19.215593 -0.016862459 -0.3688598 -0.081392196 0.39966461 -19.215593 0 396400 -19.215597 -19.215597 0.056546198 -0.082891614 -0.21368993 0.46622014 -19.215597 0 396500 -19.215598 -19.215598 -0.10196021 -0.022350546 -0.065953026 -0.21757704 -19.215598 0 396600 -19.215598 -19.215598 0.012251553 0.013220129 0.015405971 0.0081285593 -19.215598 0 396700 -19.215599 -19.215599 0.0015437137 0.0012307613 0.0014853731 0.0019150068 -19.215599 0 396800 -19.215599 -19.215599 5.0035086e-06 -3.5422514e-07 2.4568788e-06 1.2907872e-05 -19.215599 0 396900 -19.215599 -19.215599 -1.045483e-05 -1.103241e-05 -1.5358501e-05 -4.9735799e-06 -19.215599 0 397000 -19.215599 -19.215599 -7.9160233e-09 -5.5860883e-08 -1.7109762e-08 4.9222575e-08 -19.215599 0 397100 -19.215599 -19.215599 -4.8540726e-08 -3.4391746e-07 2.9195922e-07 -9.3663932e-08 -19.215599 0 397200 -19.215599 -19.215599 -1.5976795e-09 -1.0879323e-08 -8.5930817e-09 1.4679367e-08 -19.215599 0 397268 -19.215599 -19.215599 -4.4920247e-12 6.4338505e-12 -4.2415484e-11 2.2505559e-11 -19.215599 0 Loop time of 6.60352 on 1 procs for 1066 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2154497696 -19.2155985254 -19.2155985254 Force two-norm initial, final = 0.0682472 1.37402e-12 Force max component initial, final = 0.0662262 4.42433e-13 Final line search alpha, max atom move = 0.5 2.21217e-13 Iterations, force evaluations = 1066 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3838 | 6.3838 | 6.3838 | 0.0 | 96.67 Neigh | 0.018348 | 0.018348 | 0.018348 | 0.0 | 0.28 Comm | 0.05123 | 0.05123 | 0.05123 | 0.0 | 0.78 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.00 Modify | 0.0011413 | 0.0011413 | 0.0011413 | 0.0 | 0.02 Other | | 0.1487 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397268 -19.21315 -19.21315 3.2659918 -1.2194224 1.2082917 9.8091062 -19.21315 0 397300 -19.213203 -19.213203 0.57762901 1.5915542 -0.81582502 0.95715782 -19.213203 0 397400 -19.213206 -19.213206 -0.20139375 -0.24930691 -0.36250832 0.0076339657 -19.213206 0 397500 -19.213206 -19.213206 -0.010470333 -0.033990253 0.0053080587 -0.0027288038 -19.213206 0 397600 -19.213206 -19.213206 -0.00077116849 0.00017321303 -0.00087882749 -0.001607891 -19.213206 0 397700 -19.213206 -19.213206 -0.00055841703 -0.00031246065 -0.00070552403 -0.00065726642 -19.213206 0 397800 -19.213206 -19.213206 -4.1053322e-07 5.4288922e-06 -5.753676e-06 -9.0681584e-07 -19.213206 0 397900 -19.213206 -19.213206 9.6916457e-07 -8.0209899e-07 4.1534031e-07 3.2942524e-06 -19.213206 0 397974 -19.213206 -19.213206 -1.4587275e-10 1.1752867e-10 2.2679817e-10 -7.8194509e-10 -19.213206 0 Loop time of 4.35546 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2131503905 -19.2132064456 -19.2132064456 Force two-norm initial, final = 0.0425534 3.75101e-11 Force max component initial, final = 0.0413262 7.9969e-12 Final line search alpha, max atom move = 0.5 3.99845e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2081 | 4.2081 | 4.2081 | 0.0 | 96.62 Neigh | 0.014542 | 0.014542 | 0.014542 | 0.0 | 0.33 Comm | 0.033766 | 0.033766 | 0.033766 | 0.0 | 0.78 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.02 Other | | 0.09812 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397974 -19.212359 -19.212359 1.0421251 -0.53860095 0.37535162 3.2896245 -19.212359 0 398000 -19.212365 -19.212365 -0.00047529142 0.027989527 -0.060607666 0.031192265 -19.212365 0 398100 -19.212365 -19.212365 0.024664898 0.0094649575 0.019067563 0.045462174 -19.212365 0 398200 -19.212365 -19.212365 -0.0064010978 -0.014493008 -0.018674066 0.01396378 -19.212365 0 398300 -19.212365 -19.212365 -0.0059883035 -0.0023279507 -0.00580355 -0.0098334096 -19.212365 0 398400 -19.212365 -19.212365 -0.00038164402 3.6191353e-05 -0.0010241458 -0.00015697766 -19.212365 0 398500 -19.212365 -19.212365 -0.00019009947 3.9633771e-05 -0.00048291703 -0.00012701514 -19.212365 0 398600 -19.212365 -19.212365 -8.2982635e-05 2.1750451e-05 -0.00019391968 -7.6778675e-05 -19.212365 0 398680 -19.212365 -19.212365 -3.543704e-07 1.1230611e-07 -1.8756629e-07 -9.8785103e-07 -19.212365 0 Loop time of 4.36853 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2123585072 -19.2123653433 -19.2123653433 Force two-norm initial, final = 0.014351 1.12946e-07 Force max component initial, final = 0.0138609 2.00679e-08 Final line search alpha, max atom move = 0.5 1.0034e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2286 | 4.2286 | 4.2286 | 0.0 | 96.80 Neigh | 0.0060911 | 0.0060911 | 0.0060911 | 0.0 | 0.14 Comm | 0.033735 | 0.033735 | 0.033735 | 0.0 | 0.77 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.02 Other | | 0.09908 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398680 -19.213066 -19.213066 -1.0574719 0.2648069 -0.46325841 -2.9739641 -19.213066 0 398700 -19.21307 -19.21307 -0.77677276 -0.85136132 -0.37501916 -1.1039378 -19.21307 0 398800 -19.213071 -19.213071 0.0010507649 0.0065084651 0.0042579473 -0.0076141178 -19.213071 0 398900 -19.213071 -19.213071 0.00074618249 0.0010954026 0.0011531457 -1.0000851e-05 -19.213071 0 399000 -19.213071 -19.213071 -0.00038948671 0.00044944248 -2.7621562e-05 -0.0015902811 -19.213071 0 399100 -19.213071 -19.213071 3.8076816e-07 -0.00016153089 -0.00020559387 0.00036826706 -19.213071 0 399200 -19.213071 -19.213071 1.9498682e-05 4.0078594e-05 2.4784996e-05 -6.3675425e-06 -19.213071 0 399300 -19.213071 -19.213071 -2.7379611e-06 -2.5035548e-06 -2.7870684e-06 -2.9232602e-06 -19.213071 0 399386 -19.213071 -19.213071 1.1834804e-09 1.2329791e-09 1.2053605e-09 1.1121015e-09 -19.213071 0 Loop time of 4.35526 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.213065962 -19.2130708367 -19.2130708367 Force two-norm initial, final = 0.0128891 2.46449e-10 Force max component initial, final = 0.0125313 4.92661e-11 Final line search alpha, max atom move = 0.5 2.46331e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2214 | 4.2214 | 4.2214 | 0.0 | 96.93 Neigh | 0.0023041 | 0.0023041 | 0.0023041 | 0.0 | 0.05 Comm | 0.032861 | 0.032861 | 0.032861 | 0.0 | 0.75 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.02 Other | | 0.09776 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399386 -19.215284 -19.215284 -2.6967524 1.2714749 -0.96921681 -8.3925152 -19.215284 0 399400 -19.215321 -19.215321 -0.26491582 -0.46588821 -0.65771285 0.32885361 -19.215321 0 399500 -19.215328 -19.215328 -0.096760429 -0.19151831 -0.40285175 0.30408877 -19.215328 0 399600 -19.215329 -19.215329 0.20977934 0.1648366 0.094558258 0.36994315 -19.215329 0 399700 -19.21533 -19.21533 -0.032471299 -0.013773984 0.056954639 -0.14059455 -19.21533 0 399800 -19.21533 -19.21533 0.0069465558 0.010810904 0.005427295 0.0046014682 -19.21533 0 399900 -19.21533 -19.21533 0.018178442 0.042791892 0.010134054 0.0016093804 -19.21533 0 400000 -19.21533 -19.21533 0.0014307257 0.00053911528 0.0030357042 0.00071735772 -19.21533 0 400092 -19.21533 -19.21533 2.1034761e-07 -2.3118012e-06 3.2138521e-06 -2.7100805e-07 -19.21533 0 Loop time of 4.44312 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2152837581 -19.2153300697 -19.2153300697 Force two-norm initial, final = 0.0365498 3.97068e-07 Force max component initial, final = 0.035362 1.16448e-07 Final line search alpha, max atom move = 0.5 5.82238e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2869 | 4.2869 | 4.2869 | 0.0 | 96.48 Neigh | 0.02029 | 0.02029 | 0.02029 | 0.0 | 0.46 Comm | 0.034748 | 0.034748 | 0.034748 | 0.0 | 0.78 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.00 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.02 Other | | 0.1002 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400092 -19.219011 -19.219011 -4.6449458 1.904282 -1.6472513 -14.191868 -19.219011 0 400100 -19.219103 -19.219103 -3.2980399 -1.1151319 1.3706218 -10.14961 -19.219103 0 400200 -19.219141 -19.219141 -0.032635787 -0.18273767 -0.01901579 0.1038461 -19.219141 0 400300 -19.219142 -19.219142 0.098647878 0.022317041 0.036186306 0.23744029 -19.219142 0 400400 -19.219142 -19.219142 0.054923574 0.03000248 0.093438958 0.041329285 -19.219142 0 400500 -19.219142 -19.219142 0.0062915672 0.046736325 -0.028705187 0.00084356286 -19.219142 0 400600 -19.219142 -19.219142 0.0032653433 -0.0019725598 -0.00032245495 0.012091045 -19.219142 0 400694 -19.219142 -19.219142 3.0554427e-06 0.00016861737 -0.0002210722 6.1621159e-05 -19.219142 0 Loop time of 3.76721 on 1 procs for 602 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2190111877 -19.2191420702 -19.2191420702 Force two-norm initial, final = 0.0616341 1.74682e-06 Force max component initial, final = 0.0597917 9.31255e-07 Final line search alpha, max atom move = 1 9.31255e-07 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6317 | 3.6317 | 3.6317 | 0.0 | 96.40 Neigh | 0.021439 | 0.021439 | 0.021439 | 0.0 | 0.57 Comm | 0.029366 | 0.029366 | 0.029366 | 0.0 | 0.78 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.02 Other | | 0.08384 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400694 -19.224236 -19.224236 -6.244801 2.5175923 -2.1388532 -19.113142 -19.224236 0 400700 -19.224404 -19.224404 -1.0919553 -1.2002179 -1.2569092 -0.81873864 -19.224404 0 400800 -19.224479 -19.224479 0.089125926 0.26334642 -0.40791536 0.41194673 -19.224479 0 400900 -19.224484 -19.224484 0.11382171 -0.15914932 0.15591717 0.34469727 -19.224484 0 401000 -19.224485 -19.224485 -0.1151602 -0.23709398 -0.19766091 0.089274292 -19.224485 0 401100 -19.224487 -19.224487 -0.033897976 -0.057569769 0.085058083 -0.12918224 -19.224487 0 401200 -19.224487 -19.224487 0.0049045636 -0.0035267202 0.0029585419 0.015281869 -19.224487 0 401300 -19.224487 -19.224487 -0.0033886021 -0.0035472187 0.0078988303 -0.014517418 -19.224487 0 401400 -19.224487 -19.224487 0.00096575989 0.00081148639 0.0014298604 0.0006559329 -19.224487 0 401500 -19.224487 -19.224487 -0.00023295457 7.6101534e-05 -0.0003701081 -0.00040485716 -19.224487 0 401600 -19.224487 -19.224487 -5.1073293e-06 7.3797489e-06 -7.3378814e-05 5.0677077e-05 -19.224487 0 401700 -19.224487 -19.224487 1.6063996e-07 2.0315138e-07 3.7654145e-07 -9.7772952e-08 -19.224487 0 401800 -19.224487 -19.224487 -3.5796994e-09 -4.2031402e-09 -3.0931256e-09 -3.4428325e-09 -19.224487 0 401841 -19.224487 -19.224487 -1.3969277e-09 7.8243657e-10 1.6162967e-09 -6.5895165e-09 -19.224487 0 Loop time of 7.09954 on 1 procs for 1147 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2242360617 -19.2244870462 -19.2244870462 Force two-norm initial, final = 0.0829946 2.89802e-11 Force max component initial, final = 0.0805119 2.77579e-11 Final line search alpha, max atom move = 1 2.77579e-11 Iterations, force evaluations = 1147 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.859 | 6.859 | 6.859 | 0.0 | 96.61 Neigh | 0.026016 | 0.026016 | 0.026016 | 0.0 | 0.37 Comm | 0.054682 | 0.054682 | 0.054682 | 0.0 | 0.77 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.0012248 | 0.0012248 | 0.0012248 | 0.0 | 0.02 Other | | 0.1583 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401841 -19.230929 -19.230929 -7.9819893 2.8925722 -2.8444538 -23.994086 -19.230929 0 401900 -19.231311 -19.231311 0.60141534 -3.3348845 1.8403543 3.2987762 -19.231311 0 402000 -19.231322 -19.231322 0.38139015 0.42926495 0.026729261 0.68817624 -19.231322 0 402100 -19.231326 -19.231326 -0.063087404 -0.17439413 -0.15845274 0.14358466 -19.231326 0 402200 -19.231329 -19.231329 -0.032682927 -0.0067910515 -0.056074521 -0.03518321 -19.231329 0 402300 -19.23133 -19.23133 -0.0010294061 -0.001310905 -0.00053270392 -0.0012446095 -19.23133 0 402400 -19.23133 -19.23133 -5.6172315e-05 0.00045621749 -0.00055480043 -6.9934004e-05 -19.23133 0 402500 -19.23133 -19.23133 -0.00013339822 -0.00043562345 0.00014935162 -0.00011392285 -19.23133 0 402600 -19.23133 -19.23133 1.6437305e-05 -2.9996053e-06 7.3893883e-05 -2.1582361e-05 -19.23133 0 402700 -19.23133 -19.23133 1.6247191e-06 1.0130923e-07 4.2651869e-06 5.0766121e-07 -19.23133 0 402800 -19.23133 -19.23133 1.0265877e-06 1.3074385e-06 4.6570647e-07 1.306618e-06 -19.23133 0 402898 -19.23133 -19.23133 6.46914e-10 8.9228174e-10 -2.3327447e-09 3.381205e-09 -19.23133 0 Loop time of 6.71212 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2309292449 -19.231329999 -19.231329999 Force two-norm initial, final = 0.104112 1.20699e-09 Force max component initial, final = 0.101049 2.41223e-10 Final line search alpha, max atom move = 0.5 1.20611e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4459 | 6.4459 | 6.4459 | 0.0 | 96.03 Neigh | 0.062112 | 0.062112 | 0.062112 | 0.0 | 0.93 Comm | 0.053646 | 0.053646 | 0.053646 | 0.0 | 0.80 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.0011883 | 0.0011883 | 0.0011883 | 0.0 | 0.02 Other | | 0.1491 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 70 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402898 -19.238975 -19.238975 -9.2767093 3.6841921 -3.3631005 -28.151219 -19.238975 0 402900 -19.239003 -19.239003 -2.511963 -3.2184944 -3.3156326 -1.0017621 -19.239003 0 403000 -19.239524 -19.239524 0.31110871 -0.32887378 0.59034728 0.67185262 -19.239524 0 403100 -19.239532 -19.239532 -0.01990111 0.15457624 -0.026434687 -0.18784489 -19.239532 0 403200 -19.239534 -19.239534 -0.087046708 -0.32660361 0.15696956 -0.091506076 -19.239534 0 403300 -19.239537 -19.239537 0.0074016499 0.0063098571 0.0048107864 0.011084306 -19.239537 0 403400 -19.239537 -19.239537 -0.0010934272 -0.0012183017 0.00043382551 -0.0024958053 -19.239537 0 403500 -19.239537 -19.239537 0.0005807614 0.00090537803 0.00068694608 0.0001499601 -19.239537 0 403600 -19.239537 -19.239537 2.5543495e-06 2.2281948e-06 2.892416e-06 2.5424377e-06 -19.239537 0 403604 -19.239537 -19.239537 -1.4656938e-09 7.6819268e-07 7.6974802e-07 -1.5423378e-06 -19.239537 0 Loop time of 4.4999 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2389752273 -19.239536545 -19.239536545 Force two-norm initial, final = 0.122295 1.13123e-08 Force max component initial, final = 0.118522 6.49372e-09 Final line search alpha, max atom move = 0.5 3.24686e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3146 | 4.3146 | 4.3146 | 0.0 | 95.88 Neigh | 0.047177 | 0.047177 | 0.047177 | 0.0 | 1.05 Comm | 0.03672 | 0.03672 | 0.03672 | 0.0 | 0.82 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.00 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.02 Other | | 0.1005 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403604 -19.248107 -19.248107 -10.420483 3.9775231 -4.09361 -31.145364 -19.248107 0 403700 -19.248805 -19.248805 0.31670886 0.58912007 0.62330721 -0.2623007 -19.248805 0 403800 -19.24881 -19.24881 -0.0060968232 0.00045741831 -0.0032925069 -0.015455381 -19.24881 0 403900 -19.24881 -19.24881 -0.02721985 -0.063513827 -0.041890762 0.02374504 -19.24881 0 404000 -19.24881 -19.24881 0.0015016883 -0.014979356 0.020325736 -0.00084131457 -19.24881 0 404100 -19.24881 -19.24881 -0.012120043 -0.031367671 0.012743823 -0.01773628 -19.24881 0 404200 -19.24881 -19.24881 -0.011832342 -0.019008271 -0.011056255 -0.0054324995 -19.24881 0 404300 -19.24881 -19.24881 -0.0089179167 -0.001020234 -0.01709507 -0.0086384459 -19.24881 0 404400 -19.24881 -19.24881 0.00042939803 0.0014977953 -0.0030385439 0.0028289426 -19.24881 0 404500 -19.24881 -19.24881 -0.00041583891 -0.00034536445 0.00057329381 -0.0014754461 -19.24881 0 404544 -19.24881 -19.24881 -0.00054629095 -0.0016247114 -0.00059025805 0.00057609665 -19.24881 0 Loop time of 5.84457 on 1 procs for 940 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2481074905 -19.2488102842 -19.2488102842 Force two-norm initial, final = 0.135431 7.8544e-06 Force max component initial, final = 0.131083 6.83478e-06 Final line search alpha, max atom move = 1 6.83478e-06 Iterations, force evaluations = 940 1877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6233 | 5.6233 | 5.6233 | 0.0 | 96.21 Neigh | 0.042216 | 0.042216 | 0.042216 | 0.0 | 0.72 Comm | 0.046614 | 0.046614 | 0.046614 | 0.0 | 0.80 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.00 Modify | 0.0010495 | 0.0010495 | 0.0010495 | 0.0 | 0.02 Other | | 0.1311 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404544 -19.257829 -19.257829 -10.947147 4.1400046 -4.6053228 -32.376123 -19.257829 0 404600 -19.258569 -19.258569 0.18214401 -0.50943668 0.81733677 0.23853195 -19.258569 0 404700 -19.258592 -19.258592 0.49480401 0.69682795 0.33024484 0.45733925 -19.258592 0 404800 -19.258593 -19.258593 -0.083616121 0.010751187 -0.066928539 -0.19467101 -19.258593 0 404900 -19.258594 -19.258594 0.025430496 -0.17068674 -0.37667975 0.62365797 -19.258594 0 405000 -19.258595 -19.258595 -0.00040966725 1.1644245e-05 0.00049910512 -0.0017397511 -19.258595 0 405100 -19.258595 -19.258595 0.003848095 0.0034054225 0.0044531633 0.0036856992 -19.258595 0 405200 -19.258595 -19.258595 0.0015619678 -0.0018751696 0.0015468065 0.0050142664 -19.258595 0 405300 -19.258595 -19.258595 7.8522544e-05 -0.00011822289 0.00021129255 0.00014249797 -19.258595 0 405398 -19.258595 -19.258595 2.8060742e-05 2.8906069e-05 3.0829212e-05 2.4446945e-05 -19.258595 0 Loop time of 5.37913 on 1 procs for 854 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2578286692 -19.2585949802 -19.2585949802 Force two-norm initial, final = 0.140954 2.16564e-07 Force max component initial, final = 0.136212 1.29665e-07 Final line search alpha, max atom move = 1 1.29665e-07 Iterations, force evaluations = 854 1705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.18 | 5.18 | 5.18 | 0.0 | 96.30 Neigh | 0.035346 | 0.035346 | 0.035346 | 0.0 | 0.66 Comm | 0.042546 | 0.042546 | 0.042546 | 0.0 | 0.79 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.02 Other | | 0.1201 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43498 ave 43498 max 43498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43498 Ave neighs/atom = 374.983 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405398 -19.267215 -19.267215 -10.231623 4.3395584 -4.7327102 -30.301716 -19.267215 0 405400 -19.267247 -19.267247 -2.7668549 -3.6105189 -3.7152871 -0.97475869 -19.267247 0 405500 -19.267896 -19.267896 -0.15515576 -0.13937926 -0.29672965 -0.029358378 -19.267896 0 405600 -19.267899 -19.267899 0.023614454 0.0085873529 0.040523519 0.02173249 -19.267899 0 405700 -19.267899 -19.267899 -0.051674786 -0.12429067 -0.061624934 0.030891246 -19.267899 0 405800 -19.267899 -19.267899 0.0041766653 -0.00037716319 0.0034871424 0.0094200167 -19.267899 0 405900 -19.267899 -19.267899 0.0026048198 -0.0016502584 0.00098663989 0.0084780781 -19.267899 0 406000 -19.267899 -19.267899 0.0081278921 0.0045975824 0.00022445863 0.019561635 -19.267899 0 406100 -19.267899 -19.267899 0.002688324 0.0032818086 0.0019682889 0.0028148744 -19.267899 0 406200 -19.267899 -19.267899 -0.0013353088 -0.00099891616 -0.0016041047 -0.0014029056 -19.267899 0 406300 -19.267899 -19.267899 -8.9376901e-06 3.4483693e-06 -3.3618702e-05 3.3572629e-06 -19.267899 0 406326 -19.267899 -19.267899 -8.9546524e-06 -5.2096581e-06 -1.2190843e-05 -9.4634564e-06 -19.267899 0 Loop time of 5.83506 on 1 procs for 928 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2672145717 -19.2678988504 -19.2678988504 Force two-norm initial, final = 0.132451 8.17546e-08 Force max component initial, final = 0.127437 5.12565e-08 Final line search alpha, max atom move = 1 5.12565e-08 Iterations, force evaluations = 928 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6141 | 5.6141 | 5.6141 | 0.0 | 96.21 Neigh | 0.040625 | 0.040625 | 0.040625 | 0.0 | 0.70 Comm | 0.046655 | 0.046655 | 0.046655 | 0.0 | 0.80 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.02 Other | | 0.1324 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43514 ave 43514 max 43514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43514 Ave neighs/atom = 375.121 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406326 -19.274846 -19.274846 -8.332543 4.0601482 -4.5768685 -24.480909 -19.274846 0 406400 -19.27527 -19.27527 0.33830475 -0.22783604 0.33759683 0.90515346 -19.27527 0 406500 -19.275284 -19.275284 0.042013263 0.048996461 -0.20722717 0.2842705 -19.275284 0 406600 -19.275284 -19.275284 0.010512545 0.044156342 -0.043977292 0.031358585 -19.275284 0 406700 -19.275284 -19.275284 0.0071894342 -0.064756005 -0.015751127 0.10207544 -19.275284 0 406800 -19.275284 -19.275284 -0.0092856157 -0.0066270084 -0.014504099 -0.0067257398 -19.275284 0 406900 -19.275284 -19.275284 -5.4771014e-05 -0.00027882356 5.6058804e-05 5.8451711e-05 -19.275284 0 407000 -19.275284 -19.275284 -0.00029425231 -0.00038689984 -0.00026062299 -0.00023523409 -19.275284 0 407032 -19.275284 -19.275284 1.0059914e-09 3.0544059e-07 2.2581765e-07 -5.2824026e-07 -19.275284 0 Loop time of 4.44499 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2748460551 -19.2752844961 -19.2752844961 Force two-norm initial, final = 0.107825 7.51282e-08 Force max component initial, final = 0.102921 1.57087e-08 Final line search alpha, max atom move = 0.5 7.85435e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2669 | 4.2669 | 4.2669 | 0.0 | 95.99 Neigh | 0.041556 | 0.041556 | 0.041556 | 0.0 | 0.93 Comm | 0.036051 | 0.036051 | 0.036051 | 0.0 | 0.81 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.02 Other | | 0.09959 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43490 ave 43490 max 43490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43490 Ave neighs/atom = 374.914 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407032 -19.27896 -19.27896 -4.1637019 3.9193224 -3.8510657 -12.559363 -19.27896 0 407100 -19.279076 -19.279076 -0.004229572 0.037012189 0.043380015 -0.09308092 -19.279076 0 407200 -19.279079 -19.279079 0.052339141 0.034343424 -0.023026576 0.14570058 -19.279079 0 407300 -19.279079 -19.279079 0.040306997 0.01846676 -0.0057423807 0.10819661 -19.279079 0 407400 -19.279079 -19.279079 0.0026163077 0.0062017796 0.0068616211 -0.0052144777 -19.279079 0 407500 -19.279079 -19.279079 -0.027118113 -0.019475438 -0.015869267 -0.046009635 -19.279079 0 407531 -19.279079 -19.279079 0.0024863287 0.0020535212 0.0017296181 0.003675847 -19.279079 0 Loop time of 3.12794 on 1 procs for 499 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2789598394 -19.2790786577 -19.2790786577 Force two-norm initial, final = 0.0585191 2.00043e-05 Force max component initial, final = 0.0527871 1.54502e-05 Final line search alpha, max atom move = 1 1.54502e-05 Iterations, force evaluations = 499 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0073 | 3.0073 | 3.0073 | 0.0 | 96.14 Neigh | 0.025589 | 0.025589 | 0.025589 | 0.0 | 0.82 Comm | 0.024939 | 0.024939 | 0.024939 | 0.0 | 0.80 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.02 Other | | 0.06942 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407531 -19.278041 -19.278041 1.2418498 2.9682447 -2.5503622 3.3076668 -19.278041 0 407600 -19.278048 -19.278048 -0.085315602 -0.0237825 -0.084250022 -0.14791428 -19.278048 0 407700 -19.278048 -19.278048 -0.030370603 -0.062431474 -0.016039276 -0.012641057 -19.278048 0 407800 -19.278049 -19.278049 0.050486635 0.023584401 0.08616348 0.041712025 -19.278049 0 407900 -19.278049 -19.278049 -0.0013366966 0.00044691463 -0.0039750983 -0.00048190612 -19.278049 0 408000 -19.278049 -19.278049 -2.6422891e-05 -3.5525945e-05 -2.6026661e-05 -1.7716066e-05 -19.278049 0 408100 -19.278049 -19.278049 -5.25379e-06 -1.4131836e-06 -1.3815216e-05 -5.3297077e-07 -19.278049 0 408200 -19.278049 -19.278049 -1.6918452e-08 -8.3166862e-09 -3.0245428e-08 -1.2193241e-08 -19.278049 0 408286 -19.278049 -19.278049 -2.6769661e-09 5.8480449e-09 5.8957945e-09 -1.9774738e-08 -19.278049 0 Loop time of 4.76161 on 1 procs for 755 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.278040554 -19.2780486329 -19.2780486329 Force two-norm initial, final = 0.0216972 9.02764e-11 Force max component initial, final = 0.0139003 8.31021e-11 Final line search alpha, max atom move = 1 8.31021e-11 Iterations, force evaluations = 755 1509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6153 | 4.6153 | 4.6153 | 0.0 | 96.93 Neigh | 0.003763 | 0.003763 | 0.003763 | 0.0 | 0.08 Comm | 0.035346 | 0.035346 | 0.035346 | 0.0 | 0.74 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.02 Other | | 0.1062 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408286 -19.271846 -19.271846 7.2787873 1.8462827 -0.86347782 20.853557 -19.271846 0 408300 -19.272075 -19.272075 0.64395503 0.58274032 0.63556075 0.71356403 -19.272075 0 408400 -19.272131 -19.272131 0.067822949 0.14715938 0.010633045 0.045676417 -19.272131 0 408500 -19.272132 -19.272132 -0.14261359 0.21136785 -0.19056709 -0.44864154 -19.272132 0 408600 -19.272133 -19.272133 0.001430937 0.00056050773 0.0025837219 0.0011485814 -19.272133 0 408700 -19.272133 -19.272133 -0.00067663396 -0.00069841635 -0.0021079555 0.00077646997 -19.272133 0 408800 -19.272133 -19.272133 -0.0013446999 -0.0015545325 -0.002715048 0.00023548078 -19.272133 0 408900 -19.272133 -19.272133 -4.8151721e-05 -7.1048194e-05 -8.1266627e-05 7.8596593e-06 -19.272133 0 408933 -19.272133 -19.272133 -3.5727536e-06 -2.012106e-05 -5.7841924e-06 1.5186992e-05 -19.272133 0 Loop time of 4.14219 on 1 procs for 647 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2718461969 -19.2721330276 -19.2721330276 Force two-norm initial, final = 0.0896497 1.10634e-07 Force max component initial, final = 0.0876394 8.45823e-08 Final line search alpha, max atom move = 1 8.45823e-08 Iterations, force evaluations = 647 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9916 | 3.9916 | 3.9916 | 0.0 | 96.36 Neigh | 0.024575 | 0.024575 | 0.024575 | 0.0 | 0.59 Comm | 0.031793 | 0.031793 | 0.031793 | 0.0 | 0.77 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.00 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.02 Other | | 0.09336 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408933 -19.261732 -19.261732 12.393182 0.66673162 0.70798332 35.804832 -19.261732 0 409000 -19.262511 -19.262511 -0.055600072 -0.14977736 0.09688951 -0.11391236 -19.262511 0 409100 -19.262529 -19.262529 -0.0091157331 -0.0083862795 -0.0081559599 -0.01080496 -19.262529 0 409200 -19.262529 -19.262529 0.017503685 0.021953537 0.024197508 0.0063600086 -19.262529 0 409300 -19.262529 -19.262529 0.0013517226 0.00084129787 -2.1596297e-05 0.0032354662 -19.262529 0 409400 -19.262529 -19.262529 -0.00082867206 -0.00036048725 -0.0016692905 -0.00045623839 -19.262529 0 409500 -19.262529 -19.262529 0.0011506744 0.0026574785 -0.00050956468 0.0013041094 -19.262529 0 409600 -19.262529 -19.262529 -0.00067339097 0.0011543223 -0.0024190809 -0.00075541434 -19.262529 0 409700 -19.262529 -19.262529 -6.5041999e-05 -2.8392397e-05 -4.5558176e-05 -0.00012117543 -19.262529 0 409750 -19.262529 -19.262529 -3.3966853e-05 -1.4870692e-05 7.0304872e-06 -9.4060354e-05 -19.262529 0 Loop time of 5.18727 on 1 procs for 817 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2617316484 -19.2625287905 -19.2625287905 Force two-norm initial, final = 0.153241 4.04189e-07 Force max component initial, final = 0.150505 3.95353e-07 Final line search alpha, max atom move = 1 3.95353e-07 Iterations, force evaluations = 817 1631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9796 | 4.9796 | 4.9796 | 0.0 | 96.00 Neigh | 0.048442 | 0.048442 | 0.048442 | 0.0 | 0.93 Comm | 0.041835 | 0.041835 | 0.041835 | 0.0 | 0.81 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.00 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.02 Other | | 0.1163 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43490 ave 43490 max 43490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43490 Ave neighs/atom = 374.914 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409750 -19.249757 -19.249757 14.904101 -1.3279808 1.646154 44.394129 -19.249757 0 409800 -19.250869 -19.250869 -2.9378104 3.3765264 -11.055339 -1.1346186 -19.250869 0 409900 -19.250944 -19.250944 -0.2177432 -0.49080409 -0.23385334 0.071427826 -19.250944 0 410000 -19.250944 -19.250944 -0.097403342 -0.036966109 -0.097971529 -0.15727239 -19.250944 0 410100 -19.250946 -19.250946 -0.095940277 -0.012889563 -0.1712911 -0.10364017 -19.250946 0 410200 -19.250947 -19.250947 -0.0052056664 -0.010884683 -0.00091315625 -0.0038191604 -19.250947 0 410300 -19.250947 -19.250947 0.0010186343 -0.0023938486 0.0050485417 0.00040120984 -19.250947 0 410400 -19.250947 -19.250947 0.0011761763 0.0016735994 0.0010324491 0.00082248048 -19.250947 0 410405 -19.250947 -19.250947 1.6589866e-05 0.00039575922 -0.00050767667 0.00016168705 -19.250947 0 Loop time of 4.10515 on 1 procs for 655 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2497572664 -19.2509473806 -19.2509473806 Force two-norm initial, final = 0.190207 2.8588e-06 Force max component initial, final = 0.186677 2.13559e-06 Final line search alpha, max atom move = 1 2.13559e-06 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9186 | 3.9186 | 3.9186 | 0.0 | 95.46 Neigh | 0.059398 | 0.059398 | 0.059398 | 0.0 | 1.45 Comm | 0.034522 | 0.034522 | 0.034522 | 0.0 | 0.84 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.02 Other | | 0.09167 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 67 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410405 -19.23756 -19.23756 15.978477 -2.0900535 2.1646111 47.860872 -19.23756 0 410500 -19.23889 -19.23889 -0.030593728 -0.017834889 -0.083647706 0.0097014117 -19.23889 0 410600 -19.238894 -19.238894 0.059943247 -0.02217359 0.075029226 0.1269741 -19.238894 0 410700 -19.238894 -19.238894 0.12044766 0.12612348 0.033282763 0.20193674 -19.238894 0 410800 -19.238894 -19.238894 0.00087000875 0.0033545659 0.001718137 -0.0024626766 -19.238894 0 410900 -19.238894 -19.238894 -0.017296671 -0.02345021 -0.01593398 -0.012505822 -19.238894 0 411000 -19.238894 -19.238894 0.00059074354 -0.00091875139 0.0012250442 0.0014659378 -19.238894 0 411021 -19.238894 -19.238894 -8.8528228e-05 -0.00014961336 -4.6875947e-05 -6.9095376e-05 -19.238894 0 Loop time of 3.7829 on 1 procs for 616 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2375596055 -19.2388942685 -19.2388942685 Force two-norm initial, final = 0.2052 7.73996e-07 Force max component initial, final = 0.201343 6.29778e-07 Final line search alpha, max atom move = 1 6.29778e-07 Iterations, force evaluations = 616 1229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6202 | 3.6202 | 3.6202 | 0.0 | 95.70 Neigh | 0.046003 | 0.046003 | 0.046003 | 0.0 | 1.22 Comm | 0.031638 | 0.031638 | 0.031638 | 0.0 | 0.84 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.02 Other | | 0.08425 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411021 -19.226124 -19.226124 15.44957 -2.7504635 2.3495677 46.749607 -19.226124 0 411100 -19.227354 -19.227354 -0.066218887 -0.055292264 0.45254177 -0.59590617 -19.227354 0 411200 -19.227378 -19.227378 -0.016229432 -0.062106761 -0.003325352 0.016743816 -19.227378 0 411300 -19.227378 -19.227378 0.005209024 -0.061538723 0.020303653 0.056862143 -19.227378 0 411400 -19.227378 -19.227378 -0.00023216901 -0.0053557506 0.0023991888 0.0022600547 -19.227378 0 411500 -19.227378 -19.227378 -5.5308228e-06 -0.00011368519 -1.6276295e-05 0.00011336902 -19.227378 0 411542 -19.227378 -19.227378 -0.00012771508 -2.06964e-05 -0.00014394002 -0.00021850882 -19.227378 0 Loop time of 3.2718 on 1 procs for 521 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2261240202 -19.2273781523 -19.2273781523 Force two-norm initial, final = 0.200637 1.11269e-06 Force max component initial, final = 0.196762 9.19631e-07 Final line search alpha, max atom move = 1 9.19631e-07 Iterations, force evaluations = 521 1039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1142 | 3.1142 | 3.1142 | 0.0 | 95.18 Neigh | 0.056049 | 0.056049 | 0.056049 | 0.0 | 1.71 Comm | 0.028139 | 0.028139 | 0.028139 | 0.0 | 0.86 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.02 Other | | 0.07273 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 62 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411542 -19.215958 -19.215958 13.922926 -3.1822928 2.0668202 42.884249 -19.215958 0 411600 -19.216973 -19.216973 0.28019963 0.19327642 0.21661643 0.43070605 -19.216973 0 411700 -19.217002 -19.217002 0.054076343 -0.024227776 0.052542293 0.13391451 -19.217002 0 411800 -19.217004 -19.217004 -0.011782812 -0.034487148 0.059609473 -0.060470759 -19.217004 0 411900 -19.217005 -19.217005 -0.0096311903 0.1678338 -0.16486939 -0.03185798 -19.217005 0 412000 -19.217005 -19.217005 0.0047443069 0.024659882 -0.0089185355 -0.0015084259 -19.217005 0 412100 -19.217005 -19.217005 0.00012810308 0.0016078611 -0.0011613849 -6.216704e-05 -19.217005 0 412200 -19.217005 -19.217005 1.5484236e-05 2.812696e-05 8.2185959e-06 1.0107152e-05 -19.217005 0 412257 -19.217005 -19.217005 -2.3916675e-09 -1.4180139e-07 -7.7923675e-08 2.1255006e-07 -19.217005 0 Loop time of 4.49015 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2159582011 -19.2170050788 -19.2170050788 Force two-norm initial, final = 0.184215 6.74157e-09 Force max component initial, final = 0.180581 1.33948e-09 Final line search alpha, max atom move = 0.5 6.69739e-10 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.316 | 4.316 | 4.316 | 0.0 | 96.12 Neigh | 0.036797 | 0.036797 | 0.036797 | 0.0 | 0.82 Comm | 0.035947 | 0.035947 | 0.035947 | 0.0 | 0.80 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.02 Other | | 0.1004 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 Neighbor list builds = 39 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412257 -19.207249 -19.207249 12.227496 -3.0722188 2.0654438 37.689264 -19.207249 0 412300 -19.208012 -19.208012 0.055858099 0.27542611 0.14407305 -0.25192487 -19.208012 0 412400 -19.208054 -19.208054 0.02215202 -0.089342493 -0.7023385 0.85813705 -19.208054 0 412500 -19.208056 -19.208056 -0.010555971 0.0021244393 -0.014546714 -0.019245637 -19.208056 0 412600 -19.208056 -19.208056 -0.017662413 -0.054469175 0.0086618775 -0.0071799417 -19.208056 0 412700 -19.208056 -19.208056 -0.016549213 -0.014892465 -0.017468593 -0.01728658 -19.208056 0 412800 -19.208056 -19.208056 -0.022616868 -0.026414569 -0.034032911 -0.0074031234 -19.208056 0 412900 -19.208056 -19.208056 -0.0030249214 -0.0062329206 -0.0058876913 0.0030458476 -19.208056 0 413000 -19.208056 -19.208056 -0.001683408 -0.0030813723 -0.00039762708 -0.0015712248 -19.208056 0 413100 -19.208056 -19.208056 -0.0011346475 -0.0025050253 0.00019593553 -0.0010948528 -19.208056 0 413200 -19.208056 -19.208056 0.00050403153 0.0022953846 0.0015932396 -0.0023765295 -19.208056 0 413300 -19.208056 -19.208056 0.00059510872 0.00093471326 0.0003617619 0.00048885102 -19.208056 0 413355 -19.208056 -19.208056 0.00022885468 -0.00044523118 0.00085182585 0.00027996937 -19.208056 0 Loop time of 6.74793 on 1 procs for 1098 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2072491094 -19.2080558489 -19.2080558489 Force two-norm initial, final = 0.162029 4.2281e-06 Force max component initial, final = 0.158776 3.58985e-06 Final line search alpha, max atom move = 1 3.58985e-06 Iterations, force evaluations = 1098 2193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5053 | 6.5053 | 6.5053 | 0.0 | 96.40 Neigh | 0.037664 | 0.037664 | 0.037664 | 0.0 | 0.56 Comm | 0.0526 | 0.0526 | 0.0526 | 0.0 | 0.78 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.0012703 | 0.0012703 | 0.0012703 | 0.0 | 0.02 Other | | 0.1509 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413355 -19.200062 -19.200062 9.9023554 -2.9883638 1.5824331 31.112997 -19.200062 0 413400 -19.200594 -19.200594 -0.074764904 0.32001885 -0.086509531 -0.45780403 -19.200594 0 413500 -19.20062 -19.20062 0.081479931 -0.00028127254 0.13197983 0.11274124 -19.20062 0 413600 -19.200621 -19.200621 0.10783265 0.19449148 0.069112557 0.059893912 -19.200621 0 413700 -19.200622 -19.200622 0.11255434 0.25197406 0.045454712 0.040234238 -19.200622 0 413800 -19.200624 -19.200624 -0.0087083741 -0.020646023 -0.0057177937 0.0002386945 -19.200624 0 413900 -19.200624 -19.200624 -0.0022657739 -0.0015656867 -0.0017029141 -0.0035287209 -19.200624 0 414000 -19.200624 -19.200624 -0.0016089836 -0.0037219986 -0.0034340569 0.0023291046 -19.200624 0 414100 -19.200624 -19.200624 0.00080020986 0.0023617727 0.00075555823 -0.00071670134 -19.200624 0 414200 -19.200624 -19.200624 4.2131451e-05 1.3732217e-05 0.00011721704 -4.5549084e-06 -19.200624 0 414300 -19.200624 -19.200624 2.765893e-07 -1.5417777e-06 -2.5647212e-07 2.6280177e-06 -19.200624 0 414400 -19.200624 -19.200624 1.5113586e-07 3.2668482e-07 1.0747635e-07 1.9246407e-08 -19.200624 0 414422 -19.200624 -19.200624 -5.2172647e-08 -2.5444907e-10 -3.6855913e-08 -1.1940758e-07 -19.200624 0 Loop time of 6.65737 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2000621312 -19.2006238268 -19.2006238268 Force two-norm initial, final = 0.133955 6.29112e-10 Force max component initial, final = 0.131126 5.03239e-10 Final line search alpha, max atom move = 0.5 2.5162e-10 Iterations, force evaluations = 1067 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4355 | 6.4355 | 6.4355 | 0.0 | 96.67 Neigh | 0.020791 | 0.020791 | 0.020791 | 0.0 | 0.31 Comm | 0.050618 | 0.050618 | 0.050618 | 0.0 | 0.76 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0011904 | 0.0011904 | 0.0011904 | 0.0 | 0.02 Other | | 0.149 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414422 -19.194354 -19.194354 7.9685689 -2.3102257 1.2825089 24.933424 -19.194354 0 414500 -19.19471 -19.19471 0.12388639 0.23243492 1.2090259 -1.0698017 -19.19471 0 414600 -19.194714 -19.194714 -0.055727629 -0.095645554 -0.047917355 -0.023619979 -19.194714 0 414700 -19.194715 -19.194715 0.03859778 -0.28878939 0.24394588 0.16063686 -19.194715 0 414800 -19.194716 -19.194716 -0.0266862 0.038716947 0.029645557 -0.1484211 -19.194716 0 414900 -19.194716 -19.194716 0.011748459 -0.025202542 -0.009379141 0.069827059 -19.194716 0 415000 -19.194716 -19.194716 0.00050518858 0.01258443 0.043578087 -0.054646951 -19.194716 0 415100 -19.194716 -19.194716 0.00069251716 -0.0021481419 0.00064402541 0.003581668 -19.194716 0 415200 -19.194716 -19.194716 0.00029924637 -0.00066179874 -0.0015501473 0.0031096852 -19.194716 0 415240 -19.194716 -19.194716 -0.0015690751 -0.00098133279 -0.0015094512 -0.0022164414 -19.194716 0 Loop time of 5.25996 on 1 procs for 818 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1943543114 -19.1947163258 -19.1947163258 Force two-norm initial, final = 0.107313 1.20807e-05 Force max component initial, final = 0.105118 9.34438e-06 Final line search alpha, max atom move = 1 9.34438e-06 Iterations, force evaluations = 818 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0668 | 5.0668 | 5.0668 | 0.0 | 96.33 Neigh | 0.033813 | 0.033813 | 0.033813 | 0.0 | 0.64 Comm | 0.040911 | 0.040911 | 0.040911 | 0.0 | 0.78 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.00 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.02 Other | | 0.1173 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415240 -19.190108 -19.190108 5.7650647 -2.0784828 0.87267953 18.500997 -19.190108 0 415300 -19.190305 -19.190305 1.4141236 1.0908121 1.396995 1.7545638 -19.190305 0 415400 -19.19031 -19.19031 -0.0088295599 -0.0029417265 -0.010685488 -0.012861465 -19.19031 0 415500 -19.19031 -19.19031 0.0081817675 -0.032651427 0.012117517 0.045079212 -19.19031 0 415600 -19.19031 -19.19031 -0.0054154487 -0.0054779897 -0.0089215916 -0.0018467648 -19.19031 0 415700 -19.19031 -19.19031 -6.7851959e-05 0.00019697267 0.00053424859 -0.00093477715 -19.19031 0 415800 -19.19031 -19.19031 7.0979478e-05 0.00025058518 -0.00027279031 0.00023514356 -19.19031 0 415900 -19.19031 -19.19031 7.9447094e-05 -6.6107015e-07 0.00017344273 6.5559624e-05 -19.19031 0 415952 -19.19031 -19.19031 1.9899224e-06 2.060548e-06 1.9658853e-06 1.943334e-06 -19.19031 0 Loop time of 4.46684 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1901075984 -19.1903100677 -19.1903100677 Force two-norm initial, final = 0.0797769 3.48693e-08 Force max component initial, final = 0.0780211 8.69163e-09 Final line search alpha, max atom move = 0.5 4.34582e-09 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3156 | 4.3156 | 4.3156 | 0.0 | 96.61 Neigh | 0.014915 | 0.014915 | 0.014915 | 0.0 | 0.33 Comm | 0.03448 | 0.03448 | 0.03448 | 0.0 | 0.77 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.02 Other | | 0.1009 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415952 -19.187286 -19.187286 3.8476803 -1.3803897 0.6213635 12.302067 -19.187286 0 416000 -19.187375 -19.187375 0.3264758 -0.32722428 0.64369727 0.6629544 -19.187375 0 416100 -19.187377 -19.187377 0.048811645 0.10701212 0.022684047 0.016738766 -19.187377 0 416200 -19.187377 -19.187377 0.00055743258 0.00043618416 0.0003571889 0.00087892467 -19.187377 0 416241 -19.187377 -19.187377 -0.0003297345 -0.00025338517 -0.00029519223 -0.00044062609 -19.187377 0 Loop time of 1.81668 on 1 procs for 289 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1872863884 -19.1873774845 -19.1873774845 Force two-norm initial, final = 0.0530542 3.39723e-06 Force max component initial, final = 0.0518904 1.85857e-06 Final line search alpha, max atom move = 1 1.85857e-06 Iterations, force evaluations = 289 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.742 | 1.742 | 1.742 | 0.0 | 95.89 Neigh | 0.018938 | 0.018938 | 0.018938 | 0.0 | 1.04 Comm | 0.014744 | 0.014744 | 0.014744 | 0.0 | 0.81 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.02 Other | | 0.04062 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416241 -19.185869 -19.185869 2.0282542 -0.49147896 0.32024293 6.2559986 -19.185869 0 416300 -19.185892 -19.185892 -0.076677044 -0.65087513 0.021753896 0.3990901 -19.185892 0 416400 -19.185892 -19.185892 -0.033706758 -0.015038261 -0.046665616 -0.039416397 -19.185892 0 416500 -19.185892 -19.185892 -0.0017048785 -0.0059102318 0.024644498 -0.023848901 -19.185892 0 416600 -19.185892 -19.185892 -0.051445216 -0.048469559 -0.040674288 -0.065191801 -19.185892 0 416700 -19.185892 -19.185892 0.00096511457 -0.0019286852 -0.00092943413 0.0057534631 -19.185892 0 416800 -19.185892 -19.185892 -6.4503964e-07 -7.0398616e-05 4.151817e-05 2.6945326e-05 -19.185892 0 416900 -19.185892 -19.185892 -1.4262495e-06 -3.8672618e-06 2.7998004e-06 -3.211287e-06 -19.185892 0 416946 -19.185892 -19.185892 -5.2638936e-10 2.906062e-09 -1.7937202e-09 -2.6915099e-09 -19.185892 0 Loop time of 4.37107 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1858685351 -19.185892194 -19.185892194 Force two-norm initial, final = 0.0268949 5.48621e-09 Force max component initial, final = 0.0263918 1.0081e-09 Final line search alpha, max atom move = 1 1.0081e-09 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2298 | 4.2298 | 4.2298 | 0.0 | 96.77 Neigh | 0.0076849 | 0.0076849 | 0.0076849 | 0.0 | 0.18 Comm | 0.033546 | 0.033546 | 0.033546 | 0.0 | 0.77 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.02 Other | | 0.09917 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416946 -19.185829 -19.185829 0.01223703 -0.065400585 -0.014688726 0.1168004 -19.185829 0 417000 -19.185829 -19.185829 0.00025960684 0.0020037019 -0.00036696318 -0.00085791824 -19.185829 0 417100 -19.185829 -19.185829 -2.5647291e-05 -2.6295768e-05 -6.2785415e-05 1.213931e-05 -19.185829 0 417105 -19.185829 -19.185829 5.3976136e-05 0.00013589865 3.9764866e-05 -1.3735108e-05 -19.185829 0 Loop time of 1.00086 on 1 procs for 159 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1858291935 -19.1858292276 -19.1858292276 Force two-norm initial, final = 0.000601611 8.17702e-07 Force max component initial, final = 0.000492776 5.73352e-07 Final line search alpha, max atom move = 1 5.73352e-07 Iterations, force evaluations = 159 317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97043 | 0.97043 | 0.97043 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007483 | 0.007483 | 0.007483 | 0.0 | 0.75 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Other | | 0.02272 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417105 -19.187183 -19.187183 -1.626098 0.72575145 -0.19736379 -5.4066817 -19.187183 0 417200 -19.187201 -19.187201 0.054027079 0.041175674 -0.23427117 0.35517673 -19.187201 0 417300 -19.187201 -19.187201 -0.038846738 0.01222079 -0.062454643 -0.066306361 -19.187201 0 417400 -19.187201 -19.187201 -0.01091285 -0.022710994 0.0044200186 -0.014447574 -19.187201 0 417500 -19.187201 -19.187201 -0.00011728205 0.0023865017 -0.0047495571 0.0020112093 -19.187201 0 417600 -19.187201 -19.187201 -2.1462776e-05 -2.206439e-05 -2.110929e-05 -2.1214648e-05 -19.187201 0 417700 -19.187201 -19.187201 8.8297189e-07 1.7262471e-07 3.2163245e-06 -7.4003349e-07 -19.187201 0 417800 -19.187201 -19.187201 9.9715714e-09 1.3948533e-08 -1.0139491e-08 2.6105672e-08 -19.187201 0 417829 -19.187201 -19.187201 -1.3393329e-09 1.1365802e-10 -5.4666044e-09 1.3349476e-09 -19.187201 0 Loop time of 4.51083 on 1 procs for 724 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1871827103 -19.1872014082 -19.1872014082 Force two-norm initial, final = 0.0233733 3.086e-11 Force max component initial, final = 0.0228106 2.3062e-11 Final line search alpha, max atom move = 1 2.3062e-11 Iterations, force evaluations = 724 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3674 | 4.3674 | 4.3674 | 0.0 | 96.82 Neigh | 0.0061493 | 0.0061493 | 0.0061493 | 0.0 | 0.14 Comm | 0.034439 | 0.034439 | 0.034439 | 0.0 | 0.76 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.02 Other | | 0.1019 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417829 -19.189927 -19.189927 -3.4781995 1.2329068 -0.55432162 -11.113184 -19.189927 0 417900 -19.190006 -19.190006 0.01269332 -0.00042280448 0.019165894 0.019336872 -19.190006 0 418000 -19.190007 -19.190007 0.007127748 0.0040938814 -0.0061768319 0.023466195 -19.190007 0 418100 -19.190007 -19.190007 -0.0044363416 -0.0068393383 -0.0056481801 -0.0008215063 -19.190007 0 418200 -19.190007 -19.190007 0.00089930064 0.0019399416 0.0024546894 -0.0016967291 -19.190007 0 418300 -19.190007 -19.190007 0.0015762048 -0.0012189969 0.0029190567 0.0030285547 -19.190007 0 418400 -19.190007 -19.190007 -0.00069803129 -0.0013107755 -0.00043541144 -0.00034790696 -19.190007 0 418500 -19.190007 -19.190007 -1.3269907e-06 -1.0253357e-07 -1.3371329e-06 -2.5413056e-06 -19.190007 0 418540 -19.190007 -19.190007 1.9372566e-10 -5.3652994e-07 5.8141064e-07 -4.4299525e-08 -19.190007 0 Loop time of 4.3885 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1899272297 -19.1900065236 -19.1900065236 Force two-norm initial, final = 0.0479201 3.67381e-09 Force max component initial, final = 0.0468831 2.45249e-09 Final line search alpha, max atom move = 0.5 1.22624e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.242 | 4.242 | 4.242 | 0.0 | 96.66 Neigh | 0.01403 | 0.01403 | 0.01403 | 0.0 | 0.32 Comm | 0.033702 | 0.033702 | 0.033702 | 0.0 | 0.77 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.02 Other | | 0.09774 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418540 -19.194093 -19.194093 -5.2245119 1.6945165 -0.78579697 -16.582255 -19.194093 0 418600 -19.194262 -19.194262 -0.03511926 0.35482859 0.13053239 -0.59071876 -19.194262 0 418700 -19.194268 -19.194268 0.18014975 -0.027023745 0.092671996 0.47480101 -19.194268 0 418800 -19.19427 -19.19427 0.1147658 0.19357688 0.0016341246 0.1490864 -19.19427 0 418900 -19.194273 -19.194273 0.071442452 0.078672284 0.068316487 0.067338586 -19.194273 0 419000 -19.194274 -19.194274 -0.019382192 -0.034273687 -0.028895786 0.0050228978 -19.194274 0 419100 -19.194274 -19.194274 -0.021677806 0.0081063595 -0.032192751 -0.040947026 -19.194274 0 419200 -19.194274 -19.194274 -0.0029806928 0.0029492879 -0.007533236 -0.0043581304 -19.194274 0 419300 -19.194274 -19.194274 -0.0014240844 -0.0018945116 -0.0018532466 -0.00052449489 -19.194274 0 419400 -19.194274 -19.194274 0.00094827955 0.0013354691 0.0012389422 0.00027042743 -19.194274 0 419500 -19.194274 -19.194274 -0.001334711 -0.0011476476 -0.00080709674 -0.0020493888 -19.194274 0 419600 -19.194274 -19.194274 1.2475579e-05 -3.0376794e-05 0.00012147945 -5.3675922e-05 -19.194274 0 419700 -19.194274 -19.194274 -6.7052603e-06 -4.0620034e-06 -1.359584e-05 -2.4579374e-06 -19.194274 0 419770 -19.194274 -19.194274 7.1357491e-08 2.2249733e-08 2.731131e-07 -8.1290362e-08 -19.194274 0 Loop time of 7.68091 on 1 procs for 1230 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1940934199 -19.1942736495 -19.1942736495 Force two-norm initial, final = 0.0714289 1.75243e-09 Force max component initial, final = 0.0699459 1.15181e-09 Final line search alpha, max atom move = 0.5 5.75904e-10 Iterations, force evaluations = 1230 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4301 | 7.4301 | 7.4301 | 0.0 | 96.73 Neigh | 0.019409 | 0.019409 | 0.019409 | 0.0 | 0.25 Comm | 0.058476 | 0.058476 | 0.058476 | 0.0 | 0.76 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.0013144 | 0.0013144 | 0.0013144 | 0.0 | 0.02 Other | | 0.1714 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419770 -19.199716 -19.199716 -7.0121302 1.9644321 -1.1090367 -21.891786 -19.199716 0 419800 -19.20001 -19.20001 0.19959836 -0.18172452 0.47937514 0.30114446 -19.20001 0 419900 -19.200031 -19.200031 -0.55076936 -0.19792588 -0.75321771 -0.70116449 -19.200031 0 420000 -19.200035 -19.200035 -0.15811337 -0.13866563 -0.37144659 0.035772096 -19.200035 0 420100 -19.200036 -19.200036 0.25103876 0.27796413 0.38174996 0.093402184 -19.200036 0 420200 -19.200037 -19.200037 0.0081854083 -0.010184297 0.015512891 0.019227631 -19.200037 0 420300 -19.200037 -19.200037 0.0036216522 0.001921644 0.0099502531 -0.0010069405 -19.200037 0 420400 -19.200037 -19.200037 0.0024686153 0.00068894658 0.0035454523 0.0031714471 -19.200037 0 420500 -19.200037 -19.200037 0.00048158686 0.0018557009 0.0012944156 -0.0017053559 -19.200037 0 420600 -19.200037 -19.200037 -0.00026371314 -0.0011274016 -0.00011320913 0.00044947132 -19.200037 0 420700 -19.200037 -19.200037 2.3707171e-05 8.6433047e-05 8.9627526e-05 -0.00010493906 -19.200037 0 420800 -19.200037 -19.200037 -7.8787221e-07 6.7878792e-07 -9.2942028e-06 6.2517982e-06 -19.200037 0 420899 -19.200037 -19.200037 -3.8542237e-06 -7.5051392e-06 1.6947928e-07 -4.2270113e-06 -19.200037 0 Loop time of 7.12709 on 1 procs for 1129 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1997162877 -19.2000371386 -19.2000371386 Force two-norm initial, final = 0.0942017 3.63747e-08 Force max component initial, final = 0.0923231 3.16414e-08 Final line search alpha, max atom move = 1 3.16414e-08 Iterations, force evaluations = 1129 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.885 | 6.885 | 6.885 | 0.0 | 96.60 Neigh | 0.026621 | 0.026621 | 0.026621 | 0.0 | 0.37 Comm | 0.054418 | 0.054418 | 0.054418 | 0.0 | 0.76 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.001323 | 0.001323 | 0.001323 | 0.0 | 0.02 Other | | 0.1595 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420899 -19.206825 -19.206825 -8.7133569 2.345996 -1.4386178 -27.047449 -19.206825 0 420900 -19.206847 -19.206847 3.6169551 6.4363773 4.9405398 -0.52605193 -19.206847 0 421000 -19.207323 -19.207323 0.084858804 0.22372267 -0.080504346 0.11135809 -19.207323 0 421100 -19.207323 -19.207323 0.023637173 0.026526024 0.032885158 0.011500337 -19.207323 0 421200 -19.207323 -19.207323 -1.4379389e-05 -0.00015023912 -0.0055524078 0.0056595088 -19.207323 0 421300 -19.207323 -19.207323 -0.0002827965 -0.00059645526 -3.3436748e-06 -0.00024859057 -19.207323 0 421400 -19.207323 -19.207323 -3.8537279e-05 0.00022141578 -0.0003443027 7.2750814e-06 -19.207323 0 421500 -19.207323 -19.207323 1.9448012e-05 -5.1096782e-05 9.5309861e-05 1.4130957e-05 -19.207323 0 421600 -19.207323 -19.207323 1.7032293e-05 3.3388079e-05 3.1685594e-07 1.7391944e-05 -19.207323 0 421614 -19.207323 -19.207323 4.5736621e-07 5.540037e-07 3.5874956e-07 4.5934537e-07 -19.207323 0 Loop time of 4.38137 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.206824854 -19.2073234654 -19.2073234654 Force two-norm initial, final = 0.116352 7.21654e-09 Force max component initial, final = 0.114034 2.33483e-09 Final line search alpha, max atom move = 0.5 1.16741e-09 Iterations, force evaluations = 715 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2232 | 4.2232 | 4.2232 | 0.0 | 96.39 Neigh | 0.024753 | 0.024753 | 0.024753 | 0.0 | 0.56 Comm | 0.034639 | 0.034639 | 0.034639 | 0.0 | 0.79 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.00 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.02 Other | | 0.09781 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 27 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421614 -19.215429 -19.215429 -10.3302 2.4076396 -1.7240351 -31.674204 -19.215429 0 421700 -19.216117 -19.216117 2.2799709 3.2319025 1.5196549 2.0883552 -19.216117 0 421800 -19.21613 -19.21613 0.0032459442 0.00061436762 -0.0021216943 0.011245159 -19.21613 0 421900 -19.21613 -19.21613 -0.02471359 -0.034167944 -0.034357093 -0.0056157331 -19.21613 0 422000 -19.21613 -19.21613 -0.00041203275 2.8666455e-05 -0.0010463709 -0.00021839377 -19.21613 0 422041 -19.21613 -19.21613 -5.3299844e-06 -2.7854924e-05 8.6099308e-06 3.2550399e-06 -19.21613 0 Loop time of 2.69739 on 1 procs for 427 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2154287752 -19.2161300955 -19.2161300955 Force two-norm initial, final = 0.136147 2.78374e-07 Force max component initial, final = 0.133495 1.17344e-07 Final line search alpha, max atom move = 0.5 5.86722e-08 Iterations, force evaluations = 427 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5695 | 2.5695 | 2.5695 | 0.0 | 95.26 Neigh | 0.044297 | 0.044297 | 0.044297 | 0.0 | 1.64 Comm | 0.023208 | 0.023208 | 0.023208 | 0.0 | 0.86 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.02 Other | | 0.05984 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 48 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422041 -19.225456 -19.225456 -11.703006 2.4861772 -1.8894859 -35.705709 -19.225456 0 422100 -19.226338 -19.226338 0.49495579 0.39169926 1.0975051 -0.0043369485 -19.226338 0 422200 -19.226348 -19.226348 -0.36284061 -0.3017866 -0.81529853 0.028563313 -19.226348 0 422300 -19.226351 -19.226351 -0.067445708 -0.21507532 -0.28762355 0.30036175 -19.226351 0 422400 -19.226359 -19.226359 -0.22020921 0.016379511 -0.54182766 -0.1351795 -19.226359 0 422500 -19.226365 -19.226365 0.017193726 0.032049749 -0.25952513 0.27905656 -19.226365 0 422600 -19.226366 -19.226366 0.022571853 -0.013513424 0.10123927 -0.020010284 -19.226366 0 422700 -19.226366 -19.226366 -0.042889909 0.0068557223 -0.089158959 -0.04636649 -19.226366 0 422800 -19.226366 -19.226366 -0.00085041795 -0.0012692063 -0.0019509817 0.00066893419 -19.226366 0 422900 -19.226366 -19.226366 -0.00035559022 4.5515827e-05 -0.00029368644 -0.00081860004 -19.226366 0 423000 -19.226366 -19.226366 7.4926058e-05 9.5563506e-05 6.4387436e-05 6.4827233e-05 -19.226366 0 423098 -19.226366 -19.226366 7.67395e-11 -2.433852e-09 4.6165897e-09 -1.9525192e-09 -19.226366 0 Loop time of 6.69416 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.225455677 -19.2263660114 -19.2263660114 Force two-norm initial, final = 0.153382 2.4032e-09 Force max component initial, final = 0.150426 5.78763e-10 Final line search alpha, max atom move = 0.5 2.89382e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4477 | 6.4477 | 6.4477 | 0.0 | 96.32 Neigh | 0.041145 | 0.041145 | 0.041145 | 0.0 | 0.61 Comm | 0.052874 | 0.052874 | 0.052874 | 0.0 | 0.79 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0011864 | 0.0011864 | 0.0011864 | 0.0 | 0.02 Other | | 0.151 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423098 -19.236682 -19.236682 -12.745717 2.3578981 -1.8124171 -38.782633 -19.236682 0 423100 -19.236733 -19.236733 -3.4675313 -4.4560883 -4.5848044 -1.3617012 -19.236733 0 423200 -19.23775 -19.23775 -0.41445092 0.90726782 -1.39489 -0.75573058 -19.23775 0 423300 -19.237763 -19.237763 0.27801427 0.014488616 0.601789 0.21776519 -19.237763 0 423400 -19.237766 -19.237766 -0.22995415 0.033423561 -0.59316778 -0.13011823 -19.237766 0 423500 -19.237772 -19.237772 0.11600121 0.28430336 0.14307389 -0.079373624 -19.237772 0 423600 -19.237772 -19.237772 -0.0016428903 -0.019752037 -0.021970797 0.036794163 -19.237772 0 423700 -19.237772 -19.237772 -0.0050169351 -0.0017484539 0.0059681274 -0.019270479 -19.237772 0 423800 -19.237772 -19.237772 -0.00197956 -0.003829521 -0.0036206682 0.0015115093 -19.237772 0 423894 -19.237772 -19.237772 -0.00031936554 -0.00057155082 -0.0003411939 -4.5351891e-05 -19.237772 0 Loop time of 5.07015 on 1 procs for 796 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2366824383 -19.2377718744 -19.2377718744 Force two-norm initial, final = 0.166422 3.0644e-06 Force max component initial, final = 0.163316 2.40544e-06 Final line search alpha, max atom move = 1 2.40544e-06 Iterations, force evaluations = 796 1591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8735 | 4.8735 | 4.8735 | 0.0 | 96.12 Neigh | 0.04128 | 0.04128 | 0.04128 | 0.0 | 0.81 Comm | 0.040687 | 0.040687 | 0.040687 | 0.0 | 0.80 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.02 Other | | 0.1136 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423894 -19.248626 -19.248626 -13.094237 1.8257551 -1.6472935 -39.461174 -19.248626 0 423900 -19.249401 -19.249401 -3.4254529 -3.5905761 -3.6419284 -3.0438541 -19.249401 0 424000 -19.249781 -19.249781 0.61843298 0.45837467 2.4698113 -1.0728871 -19.249781 0 424100 -19.249788 -19.249788 -0.085271242 0.028841426 -0.32613814 0.041482987 -19.249788 0 424200 -19.24979 -19.24979 -0.006181279 -0.04231279 0.16084213 -0.13707318 -19.24979 0 424300 -19.249792 -19.249792 -0.0025951784 -0.079043243 0.060090916 0.011166791 -19.249792 0 424400 -19.249792 -19.249792 0.0043355707 -0.040506996 -0.021872805 0.075386514 -19.249792 0 424500 -19.249792 -19.249792 0.00043294446 -0.014665193 0.015057436 0.00090659051 -19.249792 0 424600 -19.249792 -19.249792 0.046614347 0.030407503 0.049876395 0.059559143 -19.249792 0 424700 -19.249792 -19.249792 0.0011731665 0.0012890647 0.0031419974 -0.00091156257 -19.249792 0 424800 -19.249792 -19.249792 -0.00013378219 -0.00019630326 -4.6400365e-05 -0.00015864295 -19.249792 0 424900 -19.249792 -19.249792 -6.8880157e-06 3.0489991e-05 -7.4206163e-05 2.3052124e-05 -19.249792 0 424951 -19.249792 -19.249792 -8.527848e-09 -3.4370756e-07 2.972742e-07 2.0849816e-08 -19.249792 0 Loop time of 6.61642 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2486256035 -19.2497922991 -19.2497922991 Force two-norm initial, final = 0.169209 4.65963e-08 Force max component initial, final = 0.166094 8.9039e-09 Final line search alpha, max atom move = 0.5 4.45195e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3633 | 6.3633 | 6.3633 | 0.0 | 96.17 Neigh | 0.050474 | 0.050474 | 0.050474 | 0.0 | 0.76 Comm | 0.052892 | 0.052892 | 0.052892 | 0.0 | 0.80 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0011656 | 0.0011656 | 0.0011656 | 0.0 | 0.02 Other | | 0.1483 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 57 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424951 -19.26038 -19.26038 -12.658008 0.94700342 -1.2413536 -37.679674 -19.26038 0 425000 -19.261396 -19.261396 -0.066737495 -0.73649459 -0.035054229 0.57133633 -19.261396 0 425100 -19.261451 -19.261451 -0.2044119 0.045408904 -0.24414198 -0.41450263 -19.261451 0 425200 -19.261451 -19.261451 0.12391058 0.14507873 0.24353086 -0.016877839 -19.261451 0 425300 -19.261451 -19.261451 -0.020461399 -0.060125757 0.064119355 -0.065377794 -19.261451 0 425400 -19.261452 -19.261452 -0.00052326665 -0.00079710244 0.0032642119 -0.0040369095 -19.261452 0 425500 -19.261452 -19.261452 0.00067863394 -0.0002446186 0.00039719632 0.0018833241 -19.261452 0 425600 -19.261452 -19.261452 -0.0010185163 -0.00037615226 -0.0012089922 -0.0014704044 -19.261452 0 425633 -19.261452 -19.261452 -1.2028985e-05 -2.4003433e-05 -4.1911807e-05 2.9828285e-05 -19.261452 0 Loop time of 4.28978 on 1 procs for 682 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2603801208 -19.2614517535 -19.2614517535 Force two-norm initial, final = 0.161383 3.60306e-07 Force max component initial, final = 0.158519 1.76255e-07 Final line search alpha, max atom move = 1 1.76255e-07 Iterations, force evaluations = 682 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0912 | 4.0912 | 4.0912 | 0.0 | 95.37 Neigh | 0.066901 | 0.066901 | 0.066901 | 0.0 | 1.56 Comm | 0.036182 | 0.036182 | 0.036182 | 0.0 | 0.84 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.02 Other | | 0.09455 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 Neighbor list builds = 74 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425633 -19.27053 -19.27053 -10.926729 -0.21550639 -0.62336791 -31.941312 -19.27053 0 425700 -19.271262 -19.271262 0.02116019 -0.61932992 1.5410499 -0.85823937 -19.271262 0 425800 -19.271287 -19.271287 -0.13012549 -0.02650698 -0.035833057 -0.32803645 -19.271287 0 425900 -19.271288 -19.271288 -0.052255931 -0.12023067 -0.12778082 0.091243691 -19.271288 0 426000 -19.271288 -19.271288 -0.079704906 -0.077807606 -0.11911025 -0.042196865 -19.271288 0 426100 -19.271288 -19.271288 0.01032332 0.016539558 0.0033109776 0.011119425 -19.271288 0 426200 -19.271288 -19.271288 0.007313581 0.011794038 0.0027761588 0.007370546 -19.271288 0 426300 -19.271288 -19.271288 0.0043835342 0.00047699613 0.0086250596 0.0040485467 -19.271288 0 426400 -19.271288 -19.271288 -0.00023468051 -0.00025236701 -0.00015229038 -0.00029938414 -19.271288 0 426493 -19.271288 -19.271288 -9.6308131e-08 4.9983062e-08 -1.5638317e-07 -1.8252429e-07 -19.271288 0 Loop time of 5.39082 on 1 procs for 860 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2705298912 -19.2712879997 -19.2712879997 Force two-norm initial, final = 0.136672 1.69808e-09 Force max component initial, final = 0.134318 7.67602e-10 Final line search alpha, max atom move = 0.5 3.83801e-10 Iterations, force evaluations = 860 1717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1756 | 5.1756 | 5.1756 | 0.0 | 96.01 Neigh | 0.051296 | 0.051296 | 0.051296 | 0.0 | 0.95 Comm | 0.043276 | 0.043276 | 0.043276 | 0.0 | 0.80 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.02 Other | | 0.1195 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426493 -19.277282 -19.277282 -7.0331846 -1.4023168 0.68842321 -20.38566 -19.277282 0 426500 -19.277489 -19.277489 -0.9494319 -1.4475891 -1.5512096 0.15050299 -19.277489 0 426600 -19.27759 -19.27759 -0.014464548 -0.027133924 -0.0038328129 -0.012426908 -19.27759 0 426700 -19.277591 -19.277591 -0.006678879 -0.0062524034 -0.0050900394 -0.0086941942 -19.277591 0 426800 -19.277591 -19.277591 -0.009149481 -0.0088736954 -0.032113687 0.01353894 -19.277591 0 426900 -19.277591 -19.277591 0.0016625326 0.0012014588 0.00015661218 0.0036295269 -19.277591 0 427000 -19.277591 -19.277591 -0.00035269024 -0.00022283374 -0.00075367304 -8.1563923e-05 -19.277591 0 427100 -19.277591 -19.277591 -1.7491315e-05 9.1003048e-05 -3.5523329e-05 -0.00010795366 -19.277591 0 427143 -19.277591 -19.277591 -6.8742682e-07 2.4508116e-06 3.2815189e-06 -7.7946109e-06 -19.277591 0 Loop time of 4.09173 on 1 procs for 650 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2772823111 -19.2775907162 -19.2775907162 Force two-norm initial, final = 0.0874924 3.76388e-08 Force max component initial, final = 0.0856937 3.27674e-08 Final line search alpha, max atom move = 1 3.27674e-08 Iterations, force evaluations = 650 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9405 | 3.9405 | 3.9405 | 0.0 | 96.30 Neigh | 0.027134 | 0.027134 | 0.027134 | 0.0 | 0.66 Comm | 0.031743 | 0.031743 | 0.031743 | 0.0 | 0.78 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.02 Other | | 0.09143 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427143 -19.27906 -19.27906 -1.767795 -2.7966183 2.3412523 -4.848019 -19.27906 0 427200 -19.279076 -19.279076 0.35424014 -0.22643671 0.798004 0.49115313 -19.279076 0 427300 -19.279077 -19.279077 -0.027670195 -0.0952718 0.010597769 0.0016634442 -19.279077 0 427400 -19.279077 -19.279077 -0.0020463668 -0.0084207426 -0.0030037596 0.005285402 -19.279077 0 427500 -19.279077 -19.279077 0.00057936353 0.0032371071 -0.0016251357 0.00012611914 -19.279077 0 427600 -19.279077 -19.279077 0.00029141707 -0.0016222252 -0.0012166891 0.0037131656 -19.279077 0 427700 -19.279077 -19.279077 -0.0010067178 -0.0013036674 6.6148267e-05 -0.0017826344 -19.279077 0 427800 -19.279077 -19.279077 8.0343981e-05 4.2722328e-05 0.00010788366 9.0425952e-05 -19.279077 0 427852 -19.279077 -19.279077 1.318395e-08 2.4297319e-06 1.0795676e-06 -3.4697477e-06 -19.279077 0 Loop time of 4.47863 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2790601055 -19.2790773391 -19.2790773391 Force two-norm initial, final = 0.025798 1.36419e-07 Force max component initial, final = 0.0203747 3.0657e-08 Final line search alpha, max atom move = 0.5 1.53285e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3383 | 4.3383 | 4.3383 | 0.0 | 96.87 Neigh | 0.006496 | 0.006496 | 0.006496 | 0.0 | 0.15 Comm | 0.033409 | 0.033409 | 0.033409 | 0.0 | 0.75 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.02 Other | | 0.09956 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427852 -19.275581 -19.275581 3.7593868 -4.3688091 3.9076248 11.739345 -19.275581 0 427900 -19.275676 -19.275676 1.593992 1.6918584 1.7811754 1.3089423 -19.275676 0 428000 -19.275679 -19.275679 -0.0054986591 0.0096513092 0.01166895 -0.037816236 -19.275679 0 428100 -19.275679 -19.275679 0.0036418515 0.013226724 0.00048016871 -0.0027813385 -19.275679 0 428200 -19.275679 -19.275679 -0.001014771 0.0022180258 -0.0044477624 -0.00081457631 -19.275679 0 428300 -19.275679 -19.275679 -0.00068897111 0.0033599483 -0.0036172799 -0.0018095817 -19.275679 0 428400 -19.275679 -19.275679 0.0019582043 0.0026524071 -0.00089620508 0.0041184109 -19.275679 0 428500 -19.275679 -19.275679 -0.0051284262 -0.0044170472 -0.0054633266 -0.0055049049 -19.275679 0 428600 -19.275679 -19.275679 -0.0010201846 -0.0023347028 -0.00052074555 -0.00020510544 -19.275679 0 428611 -19.275679 -19.275679 -0.00034634029 0.00093923546 -0.0017293065 -0.00024894986 -19.275679 0 Loop time of 4.74795 on 1 procs for 759 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2755811048 -19.2756788826 -19.2756788826 Force two-norm initial, final = 0.0559779 8.41885e-06 Force max component initial, final = 0.0493342 7.26754e-06 Final line search alpha, max atom move = 1 7.26754e-06 Iterations, force evaluations = 759 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5874 | 4.5874 | 4.5874 | 0.0 | 96.62 Neigh | 0.016364 | 0.016364 | 0.016364 | 0.0 | 0.34 Comm | 0.036557 | 0.036557 | 0.036557 | 0.0 | 0.77 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.00 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.02 Other | | 0.1066 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428611 -19.268113 -19.268113 8.8071286 -4.5982808 5.0898446 25.929822 -19.268113 0 428700 -19.268548 -19.268548 0.14541125 0.46293077 0.35767829 -0.38437529 -19.268548 0 428800 -19.26855 -19.26855 0.013585909 0.031022349 -0.081008555 0.090743932 -19.26855 0 428900 -19.26855 -19.26855 -0.096042851 -0.00015800111 -0.14046274 -0.14750781 -19.26855 0 429000 -19.268552 -19.268552 0.10927125 0.079125255 0.084999049 0.16368945 -19.268552 0 429100 -19.268552 -19.268552 0.00038020181 0.0016171541 -0.00072222279 0.00024567416 -19.268552 0 429200 -19.268552 -19.268552 -0.0001082251 -0.00029311749 -0.00014088736 0.00010932956 -19.268552 0 429300 -19.268552 -19.268552 -0.00017838313 1.9827215e-05 -0.00015368073 -0.00040129586 -19.268552 0 429317 -19.268552 -19.268552 -2.0887521e-07 -3.218954e-07 -2.066354e-07 -9.8094838e-08 -19.268552 0 Loop time of 4.37169 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2681131598 -19.2685520572 -19.2685520572 Force two-norm initial, final = 0.114646 8.48918e-08 Force max component initial, final = 0.108981 1.88394e-08 Final line search alpha, max atom move = 0.5 9.41968e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2032 | 4.2032 | 4.2032 | 0.0 | 96.15 Neigh | 0.034531 | 0.034531 | 0.034531 | 0.0 | 0.79 Comm | 0.035043 | 0.035043 | 0.035043 | 0.0 | 0.80 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.02 Other | | 0.09789 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429317 -19.258622 -19.258622 11.596687 -5.0370649 5.3734274 34.453699 -19.258622 0 429400 -19.259343 -19.259343 -0.076874289 2.2849848 -0.058586658 -2.457021 -19.259343 0 429500 -19.259359 -19.259359 0.072852579 -0.0034179698 0.047194602 0.1747811 -19.259359 0 429600 -19.25936 -19.25936 0.031024428 0.0021516746 0.018351415 0.072570196 -19.25936 0 429700 -19.25936 -19.25936 -0.0019124484 -0.0024658407 -0.003292101 2.0596333e-05 -19.25936 0 429800 -19.25936 -19.25936 0.0018700047 0.00094431437 -0.00012155235 0.004787252 -19.25936 0 429900 -19.25936 -19.25936 0.0042820932 0.0055112022 0.0079497262 -0.00061464891 -19.25936 0 430000 -19.25936 -19.25936 -0.00045195535 -0.00016336253 -7.1562356e-06 -0.0011853473 -19.25936 0 430024 -19.25936 -19.25936 1.4810957e-07 3.6682994e-06 -3.2537383e-06 2.9767631e-08 -19.25936 0 Loop time of 4.39163 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2586216377 -19.2593596014 -19.2593596014 Force two-norm initial, final = 0.150643 4.21547e-07 Force max component initial, final = 0.144844 1.12803e-07 Final line search alpha, max atom move = 0.5 5.64014e-08 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2261 | 4.2261 | 4.2261 | 0.0 | 96.23 Neigh | 0.031598 | 0.031598 | 0.031598 | 0.0 | 0.72 Comm | 0.035102 | 0.035102 | 0.035102 | 0.0 | 0.80 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.02 Other | | 0.09789 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 37 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430024 -19.252444 -19.252444 8.3861891 1.9904357 -1.0315509 24.199682 -19.252444 0 430100 -19.252802 -19.252802 -0.2995516 -0.42642254 -0.45725572 -0.014976548 -19.252802 0 430200 -19.252807 -19.252807 0.21218124 0.40912123 -0.052336007 0.2797585 -19.252807 0 430300 -19.252808 -19.252808 0.028284178 -0.24292843 0.11790097 0.20988 -19.252808 0 430400 -19.252811 -19.252811 -0.023107349 0.069412637 -0.046923421 -0.091811264 -19.252811 0 430500 -19.252811 -19.252811 0.0079705867 0.0012933036 0.0079611425 0.014657314 -19.252811 0 430600 -19.252811 -19.252811 0.00021550631 0.00049178454 -5.1547392e-05 0.0002062818 -19.252811 0 430700 -19.252811 -19.252811 1.4659509e-07 -2.7482714e-07 9.7042809e-07 -2.5581569e-07 -19.252811 0 430800 -19.252811 -19.252811 -3.5267209e-08 -1.1499979e-06 8.3689717e-07 2.0729912e-07 -19.252811 0 430900 -19.252811 -19.252811 1.7978506e-07 -1.83898e-08 3.4080665e-07 2.1693833e-07 -19.252811 0 431000 -19.252811 -19.252811 3.0757018e-08 4.035532e-08 4.6935912e-08 4.9798219e-09 -19.252811 0 431011 -19.252811 -19.252811 6.1362868e-10 -8.0153843e-10 2.9748607e-09 -3.3243623e-10 -19.252811 0 Loop time of 6.13461 on 1 procs for 987 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2524436274 -19.2528113182 -19.2528113182 Force two-norm initial, final = 0.103982 1.53399e-11 Force max component initial, final = 0.10177 1.25143e-11 Final line search alpha, max atom move = 1 1.25143e-11 Iterations, force evaluations = 987 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9186 | 5.9186 | 5.9186 | 0.0 | 96.48 Neigh | 0.027997 | 0.027997 | 0.027997 | 0.0 | 0.46 Comm | 0.048059 | 0.048059 | 0.048059 | 0.0 | 0.78 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.02 Other | | 0.1387 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431011 -19.241679 -19.241679 13.077721 -4.7754993 4.5448601 39.463801 -19.241679 0 431100 -19.242604 -19.242604 0.40341663 0.65826374 -2.5274902 3.0794764 -19.242604 0 431200 -19.242613 -19.242613 -0.012675447 -0.01684461 -0.00050711796 -0.020674614 -19.242613 0 431300 -19.242614 -19.242614 -0.0037395543 0.007911801 -0.013168566 -0.0059618984 -19.242614 0 431400 -19.242614 -19.242614 -0.00020517052 -0.00020497187 -0.00059914519 0.00018860549 -19.242614 0 431462 -19.242614 -19.242614 -2.813641e-05 -0.00013824326 6.1447809e-05 -7.6137776e-06 -19.242614 0 Loop time of 2.83797 on 1 procs for 451 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2416785018 -19.2426136282 -19.2426136282 Force two-norm initial, final = 0.171161 6.79166e-07 Force max component initial, final = 0.166005 5.81827e-07 Final line search alpha, max atom move = 1 5.81827e-07 Iterations, force evaluations = 451 901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7254 | 2.7254 | 2.7254 | 0.0 | 96.03 Neigh | 0.025432 | 0.025432 | 0.025432 | 0.0 | 0.90 Comm | 0.02297 | 0.02297 | 0.02297 | 0.0 | 0.81 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.00 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.02 Other | | 0.06359 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431462 -19.232291 -19.232291 12.603413 -4.1897107 4.1082855 37.891664 -19.232291 0 431500 -19.233071 -19.233071 -3.1935602 -6.2552474 -3.3920939 0.06666071 -19.233071 0 431600 -19.233126 -19.233126 0.062104124 -0.060088003 0.01370567 0.2326947 -19.233126 0 431700 -19.233127 -19.233127 -0.095157834 -0.098413356 -0.067023399 -0.12003675 -19.233127 0 431800 -19.233127 -19.233127 0.092983086 0.088083651 0.079065615 0.11179999 -19.233127 0 431900 -19.233127 -19.233127 -0.0039259062 -0.0051790048 -0.0027494374 -0.0038492763 -19.233127 0 432000 -19.233127 -19.233127 -0.00011294916 -1.6872335e-06 -0.00032394095 -1.3219309e-05 -19.233127 0 432100 -19.233127 -19.233127 -4.0025711e-06 -4.9168033e-06 -4.0168317e-06 -3.0740782e-06 -19.233127 0 432200 -19.233127 -19.233127 -5.1313575e-07 -7.494332e-07 4.5015301e-08 -8.3498934e-07 -19.233127 0 432300 -19.233127 -19.233127 -2.3254962e-08 -2.0968102e-08 1.5070211e-08 -6.3866994e-08 -19.233127 0 432400 -19.233127 -19.233127 -1.1819451e-09 2.9004097e-10 4.6403359e-10 -4.29991e-09 -19.233127 0 432475 -19.233127 -19.233127 6.3656439e-10 3.2237453e-09 -2.8503933e-10 -1.0290128e-09 -19.233127 0 Loop time of 6.36888 on 1 procs for 1013 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2322911575 -19.2331269872 -19.2331269872 Force two-norm initial, final = 0.163973 1.47232e-11 Force max component initial, final = 0.159455 1.35727e-11 Final line search alpha, max atom move = 1 1.35727e-11 Iterations, force evaluations = 1013 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1346 | 6.1346 | 6.1346 | 0.0 | 96.32 Neigh | 0.041876 | 0.041876 | 0.041876 | 0.0 | 0.66 Comm | 0.049721 | 0.049721 | 0.049721 | 0.0 | 0.78 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 0.02 Other | | 0.1413 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432475 -19.224158 -19.224158 11.01847 -3.7159319 3.5336649 33.237678 -19.224158 0 432500 -19.224728 -19.224728 0.50324753 1.0310238 1.0207318 -0.542013 -19.224728 0 432600 -19.224806 -19.224806 0.063547955 0.13330815 0.045581301 0.011754412 -19.224806 0 432700 -19.224808 -19.224808 0.017162326 0.0053377595 -0.017114961 0.063264179 -19.224808 0 432800 -19.224808 -19.224808 -0.029211792 -0.011948612 -0.099780053 0.024093288 -19.224808 0 432900 -19.224808 -19.224808 -0.0019388635 0.0051859519 0.0016445027 -0.012647045 -19.224808 0 433000 -19.224808 -19.224808 0.0028163791 0.0017050032 0.0017644133 0.0049797208 -19.224808 0 433100 -19.224808 -19.224808 -0.0021341997 -0.0021447019 -0.0018351438 -0.0024227534 -19.224808 0 433200 -19.224808 -19.224808 -0.0026689594 -0.0023213949 -0.0025007619 -0.0031847214 -19.224808 0 433300 -19.224808 -19.224808 0.0008773416 0.00096579613 0.00092267982 0.00074354886 -19.224808 0 433389 -19.224808 -19.224808 5.7639369e-06 -0.00013055054 -0.00017730916 0.00032515151 -19.224808 0 Loop time of 5.79397 on 1 procs for 914 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2241576259 -19.2248082276 -19.2248082276 Force two-norm initial, final = 0.143866 1.72352e-06 Force max component initial, final = 0.139925 1.36881e-06 Final line search alpha, max atom move = 1 1.36881e-06 Iterations, force evaluations = 914 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5862 | 5.5862 | 5.5862 | 0.0 | 96.41 Neigh | 0.032878 | 0.032878 | 0.032878 | 0.0 | 0.57 Comm | 0.045058 | 0.045058 | 0.045058 | 0.0 | 0.78 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.02 Other | | 0.1286 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433389 -19.217446 -19.217446 9.0816698 -3.2769011 2.8144549 27.707456 -19.217446 0 433400 -19.217789 -19.217789 -13.258316 -18.226022 -18.117795 -3.4311305 -19.217789 0 433500 -19.217898 -19.217898 0.12925233 0.035221766 -0.33456487 0.68710009 -19.217898 0 433600 -19.217901 -19.217901 0.047225983 0.087667369 0.070335355 -0.016324774 -19.217901 0 433700 -19.217901 -19.217901 0.019112063 0.076169708 -0.03096302 0.012129499 -19.217901 0 433800 -19.217901 -19.217901 -0.0012120012 0.015064546 0.012390481 -0.03109103 -19.217901 0 433900 -19.217901 -19.217901 -0.0052777605 -0.010482736 -0.0031106384 -0.0022399077 -19.217901 0 434000 -19.217901 -19.217901 0.0010773555 -0.00020342379 0.0015062149 0.0019292753 -19.217901 0 434100 -19.217901 -19.217901 1.4352395e-05 -9.7756923e-05 -0.00011442795 0.00025524205 -19.217901 0 434169 -19.217901 -19.217901 -0.00019742044 -0.00016742615 -0.00056386636 0.00013903119 -19.217901 0 Loop time of 4.86987 on 1 procs for 780 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.21744648 -19.2179013586 -19.2179013586 Force two-norm initial, final = 0.119968 2.62377e-06 Force max component initial, final = 0.116685 2.37527e-06 Final line search alpha, max atom move = 1 2.37527e-06 Iterations, force evaluations = 780 1559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.693 | 4.693 | 4.693 | 0.0 | 96.37 Neigh | 0.02918 | 0.02918 | 0.02918 | 0.0 | 0.60 Comm | 0.038517 | 0.038517 | 0.038517 | 0.0 | 0.79 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.02 Other | | 0.1081 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 31 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434169 -19.212215 -19.212215 7.0793178 -2.6353175 2.175208 21.698063 -19.212215 0 434200 -19.21247 -19.21247 -0.63274446 3.1620026 -0.90336575 -4.1568702 -19.21247 0 434300 -19.212496 -19.212496 0.019597664 -0.14753892 0.27550105 -0.069169138 -19.212496 0 434400 -19.212497 -19.212497 -0.0086769378 -0.051616633 -0.018427082 0.044012901 -19.212497 0 434500 -19.212497 -19.212497 0.015329773 0.0093857048 -0.065100985 0.1017046 -19.212497 0 434600 -19.212497 -19.212497 0.013905419 0.020295372 2.3872068e-05 0.021397014 -19.212497 0 434700 -19.212497 -19.212497 0.013409919 0.010547267 0.0087850491 0.020897441 -19.212497 0 434800 -19.212497 -19.212497 -0.0076150379 -0.011532648 -0.010716532 -0.0005959337 -19.212497 0 434900 -19.212497 -19.212497 0.00320039 0.0033705605 0.0031093171 0.0031212926 -19.212497 0 435000 -19.212497 -19.212497 0.0057697839 0.00046035629 0.0011118998 0.015737096 -19.212497 0 435100 -19.212497 -19.212497 0.0036034249 0.00017317287 0.00055053605 0.010086566 -19.212497 0 435200 -19.212497 -19.212497 0.003435831 0.00032662444 0.00063055201 0.0093503167 -19.212497 0 435300 -19.212497 -19.212497 -6.3125229e-05 0.0012965262 0.0024303504 -0.0039162522 -19.212497 0 435400 -19.212497 -19.212497 6.2990874e-06 4.338964e-06 -8.5527092e-06 2.3111007e-05 -19.212497 0 435500 -19.212497 -19.212497 -2.0025118e-06 -3.221662e-07 -4.6604193e-06 -1.0249499e-06 -19.212497 0 435520 -19.212497 -19.212497 6.7769145e-08 -3.0371197e-08 1.4076337e-07 9.2915262e-08 -19.212497 0 Loop time of 8.47605 on 1 procs for 1351 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2122148903 -19.2124967941 -19.2124967941 Force two-norm initial, final = 0.0939761 8.66175e-10 Force max component initial, final = 0.0914054 5.93112e-10 Final line search alpha, max atom move = 1 5.93112e-10 Iterations, force evaluations = 1351 2696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1904 | 8.1904 | 8.1904 | 0.0 | 96.63 Neigh | 0.030154 | 0.030154 | 0.030154 | 0.0 | 0.36 Comm | 0.064515 | 0.064515 | 0.064515 | 0.0 | 0.76 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0014668 | 0.0014668 | 0.0014668 | 0.0 | 0.02 Other | | 0.1892 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435520 -19.208479 -19.208479 5.0780455 -1.9537543 1.5801839 15.607707 -19.208479 0 435600 -19.208613 -19.208613 0.26496976 0.53247138 0.070519209 0.19191868 -19.208613 0 435700 -19.208621 -19.208621 0.57264758 -0.04707263 0.59653622 1.1684791 -19.208621 0 435800 -19.208625 -19.208625 0.069799715 0.017446672 0.16627208 0.025680394 -19.208625 0 435900 -19.208625 -19.208625 -0.01505176 -0.020780222 -0.023122521 -0.0012525374 -19.208625 0 436000 -19.208625 -19.208625 -0.00037709517 -0.0032948252 -0.00050236526 0.0026659049 -19.208625 0 436100 -19.208625 -19.208625 -0.0013424007 -0.00057389354 0.0028860666 -0.0063393752 -19.208625 0 436200 -19.208625 -19.208625 0.00022707543 0.0002588656 0.00025496841 0.00016739229 -19.208625 0 436214 -19.208625 -19.208625 4.7882599e-05 0.00019086501 6.5590185e-05 -0.0001128074 -19.208625 0 Loop time of 4.21815 on 1 procs for 694 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2084791457 -19.208625195 -19.208625195 Force two-norm initial, final = 0.0676247 1.46233e-06 Force max component initial, final = 0.0657652 8.04396e-07 Final line search alpha, max atom move = 1 8.04396e-07 Iterations, force evaluations = 694 1387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0766 | 4.0766 | 4.0766 | 0.0 | 96.64 Neigh | 0.012761 | 0.012761 | 0.012761 | 0.0 | 0.30 Comm | 0.032702 | 0.032702 | 0.032702 | 0.0 | 0.78 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.00 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.02 Other | | 0.09513 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436214 -19.206238 -19.206238 3.0579869 -1.096251 0.91714578 9.353066 -19.206238 0 436300 -19.206291 -19.206291 0.056414423 0.046871985 0.075040044 0.047331239 -19.206291 0 436400 -19.206291 -19.206291 0.011964381 -0.044414544 0.033740551 0.046567134 -19.206291 0 436500 -19.206291 -19.206291 0.002573242 0.0099581078 -0.00037663649 -0.0018617452 -19.206291 0 436600 -19.206291 -19.206291 -2.9036266e-05 6.6977563e-05 1.9222492e-05 -0.00017330885 -19.206291 0 436700 -19.206291 -19.206291 0.00019354313 0.00012167223 0.00018259344 0.00027636372 -19.206291 0 436800 -19.206291 -19.206291 1.4120931e-05 -1.9225955e-07 6.4032183e-06 3.6151834e-05 -19.206291 0 436900 -19.206291 -19.206291 -5.8298091e-06 -1.6341548e-05 -4.5348975e-05 4.4201095e-05 -19.206291 0 436920 -19.206291 -19.206291 -1.9749684e-08 4.0535668e-08 -8.3605926e-08 -1.6178796e-08 -19.206291 0 Loop time of 4.45352 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2062376279 -19.2062911713 -19.2062911713 Force two-norm initial, final = 0.0404816 1.28486e-08 Force max component initial, final = 0.0394174 2.48698e-09 Final line search alpha, max atom move = 0.5 1.24349e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3082 | 4.3082 | 4.3082 | 0.0 | 96.74 Neigh | 0.0091681 | 0.0091681 | 0.0091681 | 0.0 | 0.21 Comm | 0.03415 | 0.03415 | 0.03415 | 0.0 | 0.77 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.02 Other | | 0.101 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436920 -19.205471 -19.205471 1.0847435 -0.41708969 0.39582306 3.2754972 -19.205471 0 437000 -19.205478 -19.205478 0.059114456 0.10528208 -0.00018117848 0.07224247 -19.205478 0 437100 -19.205478 -19.205478 0.026600419 0.054269887 0.0057420584 0.019789311 -19.205478 0 437200 -19.205478 -19.205478 0.035197858 0.0022259733 0.077941646 0.025425955 -19.205478 0 437300 -19.205478 -19.205478 0.0062506978 0.0117744 0.0041237689 0.0028539242 -19.205478 0 437400 -19.205478 -19.205478 6.6307985e-05 -1.8213397e-05 0.00017146458 4.567277e-05 -19.205478 0 437500 -19.205478 -19.205478 6.975176e-05 4.5190314e-05 9.0407023e-05 7.3657944e-05 -19.205478 0 437600 -19.205478 -19.205478 -4.0147762e-06 4.0406025e-05 1.1435398e-06 -5.3593894e-05 -19.205478 0 437636 -19.205478 -19.205478 -2.1566951e-08 -2.4192232e-07 1.5617322e-07 2.1048246e-08 -19.205478 0 Loop time of 4.43946 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2054714676 -19.2054780991 -19.2054780991 Force two-norm initial, final = 0.0142252 2.06101e-08 Force max component initial, final = 0.0138057 4.07495e-09 Final line search alpha, max atom move = 0.5 2.03748e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2989 | 4.2989 | 4.2989 | 0.0 | 96.83 Neigh | 0.0060918 | 0.0060918 | 0.0060918 | 0.0 | 0.14 Comm | 0.033906 | 0.033906 | 0.033906 | 0.0 | 0.76 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.02 Other | | 0.09964 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437636 -19.206178 -19.206178 -0.95121505 0.29863013 -0.29424182 -2.8580335 -19.206178 0 437700 -19.206182 -19.206182 0.17086363 0.36875276 0.17307551 -0.029237365 -19.206182 0 437800 -19.206182 -19.206182 -0.062347692 -0.086111021 -0.0057618697 -0.095170187 -19.206182 0 437900 -19.206182 -19.206182 0.0018165739 -0.010547523 0.0023248334 0.013672411 -19.206182 0 438000 -19.206182 -19.206182 0.0076308207 0.005253484 0.004147539 0.013491439 -19.206182 0 438100 -19.206182 -19.206182 -0.0023761644 0.00033491647 -0.0050840098 -0.0023793999 -19.206182 0 438200 -19.206182 -19.206182 1.7979135e-07 0.00010334595 0.00024884098 -0.00035164755 -19.206182 0 438300 -19.206182 -19.206182 6.7451804e-05 -3.1098518e-05 0.00011850202 0.00011495191 -19.206182 0 438346 -19.206182 -19.206182 3.2747996e-07 5.9658217e-07 2.4082524e-07 1.4503247e-07 -19.206182 0 Loop time of 4.3864 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2061775299 -19.2061823275 -19.2061823275 Force two-norm initial, final = 0.0123414 8.3401e-09 Force max component initial, final = 0.0120466 2.5145e-09 Final line search alpha, max atom move = 1 2.5145e-09 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2519 | 4.2519 | 4.2519 | 0.0 | 96.93 Neigh | 0.0016091 | 0.0016091 | 0.0016091 | 0.0 | 0.04 Comm | 0.033077 | 0.033077 | 0.033077 | 0.0 | 0.75 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.02 Other | | 0.09893 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438346 -19.208364 -19.208364 -2.7892752 1.1573128 -0.93838994 -8.5867484 -19.208364 0 438400 -19.208406 -19.208406 -0.29521977 0.23707172 -0.22226201 -0.90046901 -19.208406 0 438500 -19.208409 -19.208409 0.07137087 -0.19513097 0.38010134 0.029142239 -19.208409 0 438600 -19.208411 -19.208411 0.018359328 -0.035200801 -0.099221414 0.1895002 -19.208411 0 438700 -19.208411 -19.208411 0.0043868781 0.00058129917 0.0049481279 0.0076312071 -19.208411 0 438800 -19.208411 -19.208411 -0.0065898933 0.0051606397 -0.013427655 -0.011502664 -19.208411 0 438900 -19.208411 -19.208411 0.0005373369 0.003191944 -0.0058808911 0.0043009578 -19.208411 0 439000 -19.208411 -19.208411 0.0010807987 0.0046919628 -0.00033847361 -0.0011110932 -19.208411 0 439100 -19.208411 -19.208411 0.0011978977 -0.00014681753 0.001187379 0.0025531315 -19.208411 0 439200 -19.208411 -19.208411 0.00031298954 0.00037180952 0.00013654358 0.00043061552 -19.208411 0 439300 -19.208411 -19.208411 0.00040780822 0.00015913299 0.0003706154 0.00069367629 -19.208411 0 439302 -19.208411 -19.208411 -0.00027898742 -0.00029635865 -0.00029099109 -0.00024961252 -19.208411 0 Loop time of 5.89387 on 1 procs for 956 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2083642597 -19.2084109786 -19.2084109786 Force two-norm initial, final = 0.0372723 2.22851e-06 Force max component initial, final = 0.036192 1.24897e-06 Final line search alpha, max atom move = 1 1.24897e-06 Iterations, force evaluations = 956 1909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7073 | 5.7073 | 5.7073 | 0.0 | 96.83 Neigh | 0.0065219 | 0.0065219 | 0.0065219 | 0.0 | 0.11 Comm | 0.045181 | 0.045181 | 0.045181 | 0.0 | 0.77 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.02 Other | | 0.1336 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439302 -19.212038 -19.212038 -4.5342188 1.7982776 -1.3633936 -14.03754 -19.212038 0 439400 -19.212165 -19.212165 0.02402642 -0.31889543 0.26317906 0.12779564 -19.212165 0 439500 -19.212167 -19.212167 -0.095849215 -0.20829857 -0.19996811 0.12071903 -19.212167 0 439600 -19.212168 -19.212168 0.013505867 0.015557271 0.016946339 0.0080139923 -19.212168 0 439700 -19.212168 -19.212168 -0.001889914 0.030207296 -0.0040702132 -0.031806825 -19.212168 0 439800 -19.212168 -19.212168 -0.028459699 -0.03986876 -0.031816609 -0.013693728 -19.212168 0 439898 -19.212168 -19.212168 -0.00027771045 0.00020586795 -0.00045559391 -0.0005834054 -19.212168 0 Loop time of 3.67997 on 1 procs for 596 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2120377304 -19.2121675564 -19.2121675564 Force two-norm initial, final = 0.0608318 3.40239e-06 Force max component initial, final = 0.0591602 2.45873e-06 Final line search alpha, max atom move = 1 2.45873e-06 Iterations, force evaluations = 596 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5457 | 3.5457 | 3.5457 | 0.0 | 96.35 Neigh | 0.02255 | 0.02255 | 0.02255 | 0.0 | 0.61 Comm | 0.028917 | 0.028917 | 0.028917 | 0.0 | 0.79 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.00 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.02 Other | | 0.08204 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 25 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439898 -19.217198 -19.217198 -6.4689139 2.2839268 -1.9546369 -19.736032 -19.217198 0 439900 -19.217211 -19.217211 -1.7056963 -2.128714 -2.218898 -0.76947698 -19.217211 0 440000 -19.21745 -19.21745 0.071427103 0.27151046 -0.094610666 0.037381521 -19.21745 0 440100 -19.217453 -19.217453 0.10087519 0.38124547 -0.22125896 0.14263906 -19.217453 0 440200 -19.217453 -19.217453 -0.0080306286 -0.00027710035 -0.047162909 0.023348123 -19.217453 0 440300 -19.217453 -19.217453 0.0076776638 0.015538473 -0.0058701555 0.013364674 -19.217453 0 440400 -19.217453 -19.217453 0.016609851 -0.0036925777 0.0251915 0.02833063 -19.217453 0 440500 -19.217453 -19.217453 -0.013981338 -0.015485203 -0.013776717 -0.012682094 -19.217453 0 440600 -19.217453 -19.217453 -0.0002641922 -4.3670912e-05 -0.00074258167 -6.3240195e-06 -19.217453 0 440658 -19.217453 -19.217453 -7.3502805e-06 0.00011931034 3.4193964e-05 -0.00017555514 -19.217453 0 Loop time of 4.72038 on 1 procs for 760 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2171980095 -19.217452856 -19.217452856 Force two-norm initial, final = 0.0853711 1.71091e-06 Force max component initial, final = 0.083162 7.39746e-07 Final line search alpha, max atom move = 1 7.39746e-07 Iterations, force evaluations = 760 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.548 | 4.548 | 4.548 | 0.0 | 96.35 Neigh | 0.029124 | 0.029124 | 0.029124 | 0.0 | 0.62 Comm | 0.037041 | 0.037041 | 0.037041 | 0.0 | 0.78 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.00 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.02 Other | | 0.1052 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440658 -19.223843 -19.223843 -8.0094489 2.7216028 -2.5066966 -24.243253 -19.223843 0 440700 -19.224227 -19.224227 -0.83589295 -3.0818333 0.20844376 0.36571068 -19.224227 0 440800 -19.224249 -19.224249 0.002082888 0.062728583 -0.035791615 -0.020688305 -19.224249 0 440900 -19.224249 -19.224249 -0.085176913 -0.18338997 -0.04311236 -0.029028413 -19.224249 0 441000 -19.22425 -19.22425 -0.0086213289 -0.04684429 -0.035495086 0.056475389 -19.22425 0 441100 -19.22425 -19.22425 -0.003381601 -0.005163713 -0.0043179968 -0.00066309307 -19.22425 0 441200 -19.22425 -19.22425 -0.00042106639 -0.00072890716 -0.0001842127 -0.00035007931 -19.22425 0 441237 -19.22425 -19.22425 0.0001116654 0.00035666184 5.81788e-06 -2.7483536e-05 -19.22425 0 Loop time of 3.56155 on 1 procs for 579 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2238428915 -19.2242497946 -19.2242497946 Force two-norm initial, final = 0.104933 1.65992e-06 Force max component initial, final = 0.10213 1.50199e-06 Final line search alpha, max atom move = 1 1.50199e-06 Iterations, force evaluations = 579 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4273 | 3.4273 | 3.4273 | 0.0 | 96.23 Neigh | 0.025833 | 0.025833 | 0.025833 | 0.0 | 0.73 Comm | 0.02831 | 0.02831 | 0.02831 | 0.0 | 0.79 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.02 Other | | 0.07928 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441237 -19.231895 -19.231895 -9.3406456 3.304176 -2.8286516 -28.497461 -19.231895 0 441300 -19.23245 -19.23245 -0.023534647 0.11348649 0.10196229 -0.28605271 -19.23245 0 441400 -19.232469 -19.232469 0.011257683 -0.0511129 -0.063221162 0.14810711 -19.232469 0 441500 -19.23247 -19.23247 0.083254868 0.10962189 0.14446431 -0.0043215884 -19.23247 0 441600 -19.23247 -19.23247 0.00066103861 0.011274738 0.0048505485 -0.01414217 -19.23247 0 441700 -19.23247 -19.23247 0.0038331795 0.010099536 0.0053407516 -0.0039407495 -19.23247 0 441800 -19.23247 -19.23247 0.0034363499 0.0042889976 0.0046948732 0.0013251787 -19.23247 0 441900 -19.23247 -19.23247 0.00067022292 0.00046386887 0.00068813831 0.00085866157 -19.23247 0 441963 -19.23247 -19.23247 -2.8397397e-07 -7.8296043e-06 7.044851e-06 -6.716864e-08 -19.23247 0 Loop time of 4.61017 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2318950402 -19.2324696888 -19.2324696888 Force two-norm initial, final = 0.123348 6.17131e-08 Force max component initial, final = 0.120015 3.29603e-08 Final line search alpha, max atom move = 0.5 1.64802e-08 Iterations, force evaluations = 726 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4159 | 4.4159 | 4.4159 | 0.0 | 95.79 Neigh | 0.052243 | 0.052243 | 0.052243 | 0.0 | 1.13 Comm | 0.037734 | 0.037734 | 0.037734 | 0.0 | 0.82 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.00 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.02 Other | | 0.1033 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441963 -19.24115 -19.24115 -10.550062 3.6118501 -3.2952866 -31.966748 -19.24115 0 442000 -19.241789 -19.241789 1.7029569 -0.63017129 6.2203211 -0.48127913 -19.241789 0 442100 -19.241884 -19.241884 -0.0017115558 -0.00060539401 -0.0038486447 -0.00068062872 -19.241884 0 442200 -19.241885 -19.241885 0.039323928 -0.026973196 0.004794226 0.14015075 -19.241885 0 442300 -19.241885 -19.241885 0.0008213365 0.002726794 0.00039076031 -0.00065354477 -19.241885 0 442400 -19.241885 -19.241885 -0.00098205684 -0.0011920238 -0.0011682784 -0.00058586836 -19.241885 0 442500 -19.241885 -19.241885 0.00069832469 -0.00040906187 -0.00042385694 0.0029278929 -19.241885 0 442600 -19.241885 -19.241885 0.0011638136 0.0016492186 0.0015410738 0.00030114857 -19.241885 0 442700 -19.241885 -19.241885 1.8140749e-05 8.851376e-05 -0.00011542872 8.1337208e-05 -19.241885 0 442800 -19.241885 -19.241885 2.1272449e-05 -2.8897514e-05 8.0384354e-05 1.2330507e-05 -19.241885 0 442900 -19.241885 -19.241885 2.5625155e-06 9.8639976e-06 -4.2994677e-06 2.1230165e-06 -19.241885 0 443000 -19.241885 -19.241885 7.1995837e-06 4.5612784e-06 5.5168625e-06 1.152061e-05 -19.241885 0 443020 -19.241885 -19.241885 -8.1767478e-10 -8.161962e-08 1.3422035e-07 -5.5053755e-08 -19.241885 0 Loop time of 6.7203 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2411495406 -19.2418845612 -19.2418845612 Force two-norm initial, final = 0.138348 2.66124e-09 Force max component initial, final = 0.134579 5.64878e-10 Final line search alpha, max atom move = 0.5 2.82439e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4533 | 6.4533 | 6.4533 | 0.0 | 96.03 Neigh | 0.05954 | 0.05954 | 0.05954 | 0.0 | 0.89 Comm | 0.054307 | 0.054307 | 0.054307 | 0.0 | 0.81 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.00 Modify | 0.00124 | 0.00124 | 0.00124 | 0.0 | 0.02 Other | | 0.1516 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443020 -19.251206 -19.251206 -11.4295 3.6415466 -3.7860225 -34.144023 -19.251206 0 443100 -19.252032 -19.252032 -0.00082708702 0.25472734 -0.14906544 -0.10814316 -19.252032 0 443200 -19.252047 -19.252047 -0.10373061 -0.11175735 -0.029351711 -0.17008278 -19.252047 0 443300 -19.252047 -19.252047 0.042798108 0.0099568994 -0.038007937 0.15644536 -19.252047 0 443400 -19.252048 -19.252048 0.065911731 0.025628505 0.039235224 0.13287146 -19.252048 0 443500 -19.252048 -19.252048 0.0080655744 0.012149083 0.015746896 -0.0036992557 -19.252048 0 443600 -19.252048 -19.252048 0.00096631574 -3.1415116e-05 0.0014004402 0.0015299221 -19.252048 0 443700 -19.252048 -19.252048 -1.4525744e-05 -2.2770604e-05 1.5751984e-06 -2.2381825e-05 -19.252048 0 443797 -19.252048 -19.252048 -5.7058115e-05 -4.2181738e-05 -5.6891416e-05 -7.210119e-05 -19.252048 0 Loop time of 4.83073 on 1 procs for 777 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2512063429 -19.2520480667 -19.2520480667 Force two-norm initial, final = 0.147729 4.37166e-07 Force max component initial, final = 0.143691 3.03444e-07 Final line search alpha, max atom move = 1 3.03444e-07 Iterations, force evaluations = 777 1551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6412 | 4.6412 | 4.6412 | 0.0 | 96.08 Neigh | 0.041428 | 0.041428 | 0.041428 | 0.0 | 0.86 Comm | 0.039034 | 0.039034 | 0.039034 | 0.0 | 0.81 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.02 Other | | 0.1081 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443797 -19.26132 -19.26132 -11.084373 3.6707153 -3.9484762 -32.975359 -19.26132 0 443800 -19.261369 -19.261369 3.446019 -7.5468184 1.6585159 16.22636 -19.261369 0 443900 -19.262126 -19.262126 0.62025733 -0.73078779 1.6977482 0.89381154 -19.262126 0 444000 -19.262128 -19.262128 -0.0036305906 -0.018710171 -0.0052436698 0.013062069 -19.262128 0 444100 -19.262128 -19.262128 0.0015228291 0.0033827665 -0.0014464236 0.0026321446 -19.262128 0 444132 -19.262128 -19.262128 0.00034120986 -9.9328659e-05 0.00035487322 0.00076808502 -19.262128 0 Loop time of 2.17229 on 1 procs for 335 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2613197892 -19.2621279968 -19.2621279968 Force two-norm initial, final = 0.142921 4.3162e-06 Force max component initial, final = 0.138716 3.23128e-06 Final line search alpha, max atom move = 1 3.23128e-06 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0582 | 2.0582 | 2.0582 | 0.0 | 94.75 Neigh | 0.046295 | 0.046295 | 0.046295 | 0.0 | 2.13 Comm | 0.019175 | 0.019175 | 0.019175 | 0.0 | 0.88 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.02 Other | | 0.04816 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444132 -19.270222 -19.270222 -9.6772062 3.3266307 -3.9901221 -28.368127 -19.270222 0 444200 -19.270813 -19.270813 -0.77860306 -1.0903683 0.22485193 -1.4702928 -19.270813 0 444300 -19.270825 -19.270825 0.15349674 0.34571407 -0.015630117 0.13040625 -19.270825 0 444400 -19.270825 -19.270825 0.091860027 0.13421573 0.0063349268 0.13502942 -19.270825 0 444500 -19.270826 -19.270826 -0.0008203539 -0.011459202 0.011066973 -0.0020688319 -19.270826 0 444600 -19.270826 -19.270826 0.00033218588 0.0026929172 0.00094530917 -0.0026416687 -19.270826 0 444700 -19.270826 -19.270826 0.00023970204 -0.0021978056 0.00041894591 0.0024979658 -19.270826 0 444800 -19.270826 -19.270826 -0.00018835447 -0.00041497925 0.0014818699 -0.0016319541 -19.270826 0 444900 -19.270826 -19.270826 3.2469409e-05 -0.00051883337 -0.00020128174 0.00081752333 -19.270826 0 445000 -19.270826 -19.270826 -0.00018650183 -0.00024257159 -0.00018220651 -0.0001347274 -19.270826 0 445070 -19.270826 -19.270826 2.5216311e-05 2.2466322e-05 1.4493485e-05 3.8689126e-05 -19.270826 0 Loop time of 5.91173 on 1 procs for 938 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.270221781 -19.2708255563 -19.2708255563 Force two-norm initial, final = 0.123342 1.9827e-07 Force max component initial, final = 0.119289 1.627e-07 Final line search alpha, max atom move = 1 1.627e-07 Iterations, force evaluations = 938 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6909 | 5.6909 | 5.6909 | 0.0 | 96.26 Neigh | 0.040288 | 0.040288 | 0.040288 | 0.0 | 0.68 Comm | 0.046892 | 0.046892 | 0.046892 | 0.0 | 0.79 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.02 Other | | 0.1323 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43490 ave 43490 max 43490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43490 Ave neighs/atom = 374.914 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445070 -19.27624 -19.27624 -6.2447858 2.9462281 -3.1359733 -18.544612 -19.27624 0 445100 -19.276478 -19.276478 0.13704468 -0.15567164 1.217074 -0.65026832 -19.276478 0 445200 -19.276497 -19.276497 -0.051946397 -0.049100682 -0.090125116 -0.016613394 -19.276497 0 445300 -19.276497 -19.276497 -0.04602991 -0.017582109 -0.035493449 -0.085014173 -19.276497 0 445400 -19.276497 -19.276497 -0.038587596 -0.044515085 -0.050232911 -0.021014793 -19.276497 0 445500 -19.276498 -19.276498 -0.0012658431 -0.0049178975 0.00075019756 0.00037017068 -19.276498 0 445600 -19.276498 -19.276498 0.013027874 0.0042814601 0.015266747 0.019535416 -19.276498 0 445700 -19.276498 -19.276498 1.3207708e-05 0.00024244412 -5.3102549e-05 -0.00014971844 -19.276498 0 445702 -19.276498 -19.276498 -3.6047715e-05 -7.2173156e-05 -3.722716e-05 1.2571724e-06 -19.276498 0 Loop time of 3.97309 on 1 procs for 632 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2762402367 -19.2764975419 -19.2764975419 Force two-norm initial, final = 0.0814154 4.48891e-07 Force max component initial, final = 0.0779555 3.03294e-07 Final line search alpha, max atom move = 1 3.03294e-07 Iterations, force evaluations = 632 1263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8331 | 3.8331 | 3.8331 | 0.0 | 96.48 Neigh | 0.02025 | 0.02025 | 0.02025 | 0.0 | 0.51 Comm | 0.030639 | 0.030639 | 0.030639 | 0.0 | 0.77 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.02 Other | | 0.08829 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445702 -19.277645 -19.277645 -1.3037726 2.0135576 -1.8922976 -4.032578 -19.277645 0 445800 -19.277657 -19.277657 -0.0055624214 0.003205312 -0.006439616 -0.01345296 -19.277657 0 445900 -19.277657 -19.277657 0.0040068256 0.038141595 0.03349494 -0.059616058 -19.277657 0 446000 -19.277657 -19.277657 0.00014619858 0.00012288961 0.000187553 0.00012815313 -19.277657 0 446100 -19.277657 -19.277657 -0.00025398957 3.8593354e-05 -3.6325818e-05 -0.00076423624 -19.277657 0 446200 -19.277657 -19.277657 -0.00012404708 -9.3349477e-05 -6.7983658e-05 -0.0002108081 -19.277657 0 446300 -19.277657 -19.277657 -2.0216506e-05 -2.1968302e-05 -2.4809949e-05 -1.3871266e-05 -19.277657 0 446400 -19.277657 -19.277657 -2.7412532e-06 -5.7510259e-06 -5.2776789e-06 2.8049453e-06 -19.277657 0 446408 -19.277657 -19.277657 -1.9129284e-09 -6.1528075e-08 5.8644335e-08 -2.8550456e-09 -19.277657 0 Loop time of 4.33882 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.27764535 -19.27765745 -19.27765745 Force two-norm initial, final = 0.0208028 2.89789e-09 Force max component initial, final = 0.0169483 6.6073e-10 Final line search alpha, max atom move = 0.5 3.30365e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2031 | 4.2031 | 4.2031 | 0.0 | 96.87 Neigh | 0.004997 | 0.004997 | 0.004997 | 0.0 | 0.12 Comm | 0.033237 | 0.033237 | 0.033237 | 0.0 | 0.77 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.02 Other | | 0.09661 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446408 -19.273691 -19.273691 4.7200345 1.0443523 -0.26915753 13.384909 -19.273691 0 446500 -19.27381 -19.27381 -0.11951215 -0.13899965 -0.25046617 0.03092936 -19.27381 0 446600 -19.273811 -19.273811 9.7535e-05 0.0001639896 -0.00037942769 0.00050804309 -19.273811 0 446700 -19.273811 -19.273811 0.0049066424 -0.00084342368 0.02250553 -0.0069421793 -19.273811 0 446800 -19.273811 -19.273811 0.0010366634 0.0017663754 0.0033801551 -0.0020365405 -19.273811 0 446900 -19.273811 -19.273811 3.010645e-05 2.7260155e-05 -4.5170745e-06 6.7576269e-05 -19.273811 0 447000 -19.273811 -19.273811 -1.9095502e-05 -3.9108809e-06 -2.093261e-05 -3.2443016e-05 -19.273811 0 447100 -19.273811 -19.273811 5.6908306e-07 6.5889916e-07 3.824147e-07 6.6593532e-07 -19.273811 0 447114 -19.273811 -19.273811 1.1588979e-10 -2.2066741e-09 3.5015815e-09 -9.4723801e-10 -19.273811 0 Loop time of 4.50602 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2736905818 -19.2738108683 -19.2738108683 Force two-norm initial, final = 0.0574513 1.3153e-09 Force max component initial, final = 0.0562524 3.46248e-10 Final line search alpha, max atom move = 0.5 1.73124e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3547 | 4.3547 | 4.3547 | 0.0 | 96.64 Neigh | 0.016249 | 0.016249 | 0.016249 | 0.0 | 0.36 Comm | 0.033988 | 0.033988 | 0.033988 | 0.0 | 0.75 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.02 Other | | 0.1001 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447114 -19.265247 -19.265247 10.05303 -0.27413674 1.2136301 29.219596 -19.265247 0 447200 -19.265783 -19.265783 -0.013346859 -0.029304001 -0.072498803 0.061762229 -19.265783 0 447300 -19.26579 -19.26579 0.078408688 0.10794776 0.079456272 0.047822034 -19.26579 0 447400 -19.26579 -19.26579 0.046803677 0.072115099 0.049745421 0.018550512 -19.26579 0 447500 -19.265793 -19.265793 0.17331569 0.18301979 -0.018726784 0.35565406 -19.265793 0 447600 -19.265793 -19.265793 -0.018222023 -0.016410321 -0.029151683 -0.009104064 -19.265793 0 447700 -19.265793 -19.265793 7.8592206e-05 0.00075159502 0.00016151862 -0.00067733702 -19.265793 0 447800 -19.265793 -19.265793 0.00020986239 0.00019560024 9.4459681e-05 0.00033952725 -19.265793 0 447821 -19.265793 -19.265793 2.9819273e-05 3.1053982e-05 3.0015308e-05 2.8388528e-05 -19.265793 0 Loop time of 4.415 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2652467351 -19.2657934628 -19.2657934628 Force two-norm initial, final = 0.125149 4.84142e-07 Force max component initial, final = 0.122817 1.30579e-07 Final line search alpha, max atom move = 0.5 6.52897e-08 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2358 | 4.2358 | 4.2358 | 0.0 | 95.94 Neigh | 0.044064 | 0.044064 | 0.044064 | 0.0 | 1.00 Comm | 0.035809 | 0.035809 | 0.035809 | 0.0 | 0.81 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.00 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.02 Other | | 0.09848 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43498 ave 43498 max 43498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43498 Ave neighs/atom = 374.983 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447821 -19.254259 -19.254259 13.386859 -1.9449866 2.2552697 39.850293 -19.254259 0 447900 -19.255222 -19.255222 -0.15056928 -0.14442789 -0.16417239 -0.14310755 -19.255222 0 448000 -19.25523 -19.25523 -0.13980253 -0.3252385 -0.05609672 -0.038072378 -19.25523 0 448100 -19.255231 -19.255231 -0.10631011 -0.053570367 -0.11619098 -0.14916898 -19.255231 0 448200 -19.255235 -19.255235 -0.0065949209 -0.024570471 0.039077651 -0.034291943 -19.255235 0 448300 -19.255235 -19.255235 0.0017463292 0.0026609758 0.0014272049 0.0011508068 -19.255235 0 448400 -19.255235 -19.255235 -6.6956894e-05 -5.924578e-05 -7.9844795e-05 -6.1780107e-05 -19.255235 0 448500 -19.255235 -19.255235 8.3108588e-06 1.5420959e-05 1.5237459e-05 -5.7258419e-06 -19.255235 0 448527 -19.255235 -19.255235 -9.6879159e-09 -4.6828338e-08 5.2750825e-08 -3.4986235e-08 -19.255235 0 Loop time of 4.47888 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2542587084 -19.2552351987 -19.2552351987 Force two-norm initial, final = 0.171015 3.12113e-08 Force max component initial, final = 0.16755 6.75344e-09 Final line search alpha, max atom move = 0.5 3.37672e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3079 | 4.3079 | 4.3079 | 0.0 | 96.18 Neigh | 0.033619 | 0.033619 | 0.033619 | 0.0 | 0.75 Comm | 0.035566 | 0.035566 | 0.035566 | 0.0 | 0.79 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.02 Other | | 0.1008 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448527 -19.242544 -19.242544 15.224656 -2.3613564 2.8657845 45.169539 -19.242544 0 448600 -19.243725 -19.243725 0.23847873 0.177832 0.4619886 0.07561559 -19.243725 0 448700 -19.243744 -19.243744 -0.043815859 -0.031834632 -0.035264384 -0.064348562 -19.243744 0 448800 -19.243745 -19.243745 -0.011819165 -0.021145641 -0.030897192 0.016585339 -19.243745 0 448900 -19.243745 -19.243745 -0.0067700871 -0.022294701 0.0094957599 -0.0075113199 -19.243745 0 449000 -19.243745 -19.243745 9.6344693e-05 0.00023888597 -7.8719571e-05 0.00012886768 -19.243745 0 449100 -19.243745 -19.243745 -1.4193807e-05 -2.8093227e-05 8.7408957e-06 -2.322909e-05 -19.243745 0 449200 -19.243745 -19.243745 2.7682749e-07 4.0991895e-07 -4.6815322e-08 4.6737884e-07 -19.243745 0 449233 -19.243745 -19.243745 1.1024627e-09 8.890595e-09 -3.8474437e-09 -1.7357633e-09 -19.243745 0 Loop time of 4.44202 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2425439787 -19.2437446971 -19.2437446971 Force two-norm initial, final = 0.193901 1.21006e-09 Force max component initial, final = 0.189989 2.67132e-10 Final line search alpha, max atom move = 0.5 1.33566e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2601 | 4.2601 | 4.2601 | 0.0 | 95.91 Neigh | 0.045268 | 0.045268 | 0.045268 | 0.0 | 1.02 Comm | 0.036258 | 0.036258 | 0.036258 | 0.0 | 0.82 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.02 Other | | 0.09942 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449233 -19.231309 -19.231309 14.859781 -3.2577249 2.7915299 45.045538 -19.231309 0 449300 -19.232464 -19.232464 -0.10433588 -0.17593424 -0.0099095592 -0.12716384 -19.232464 0 449400 -19.232487 -19.232487 -0.014184992 0.067986836 -0.37758636 0.26704454 -19.232487 0 449500 -19.232487 -19.232487 -0.075341408 -0.19562005 -0.0092419747 -0.021162201 -19.232487 0 449600 -19.232487 -19.232487 -0.064087533 -0.18122439 -0.024283591 0.013245385 -19.232487 0 449700 -19.232488 -19.232488 0.0018148108 0.014213623 -0.012008823 0.0032396318 -19.232488 0 449800 -19.232488 -19.232488 -8.4567763e-05 -0.00027344084 0.00014061217 -0.00012087461 -19.232488 0 449900 -19.232488 -19.232488 7.5442963e-05 6.7049531e-05 -1.6097622e-05 0.00017537698 -19.232488 0 449944 -19.232488 -19.232488 -7.5170022e-09 8.6225939e-07 -2.3870815e-06 1.5022711e-06 -19.232488 0 Loop time of 4.41927 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2313089378 -19.232487534 -19.232487534 Force two-norm initial, final = 0.193612 3.31528e-08 Force max component initial, final = 0.189553 1.00489e-08 Final line search alpha, max atom move = 0.5 5.02443e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2411 | 4.2411 | 4.2411 | 0.0 | 95.97 Neigh | 0.042317 | 0.042317 | 0.042317 | 0.0 | 0.96 Comm | 0.036085 | 0.036085 | 0.036085 | 0.0 | 0.82 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.02 Other | | 0.09884 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449944 -19.221177 -19.221177 13.978508 -3.2991244 2.772819 42.46183 -19.221177 0 450000 -19.222155 -19.222155 -2.71702 -1.600023 -4.2975684 -2.2534685 -19.222155 0 450100 -19.222191 -19.222191 0.091144455 0.051949234 0.24589998 -0.024415844 -19.222191 0 450200 -19.222195 -19.222195 -0.14434585 -0.017953512 0.028871329 -0.44395536 -19.222195 0 450300 -19.222197 -19.222197 -0.0086029176 -0.10464446 0.10365363 -0.024817921 -19.222197 0 450400 -19.222198 -19.222198 0.041523855 0.022367684 0.0092724358 0.092931444 -19.222198 0 450500 -19.222198 -19.222198 0.0076195514 0.016789219 0.0017989362 0.0042704992 -19.222198 0 450600 -19.222198 -19.222198 5.4636176e-05 0.006588856 -9.0831207e-05 -0.0063341163 -19.222198 0 450700 -19.222198 -19.222198 -9.0706619e-05 -0.00013123668 3.3320745e-05 -0.00017420392 -19.222198 0 450800 -19.222198 -19.222198 -2.7488956e-07 -8.1580022e-07 1.1654515e-05 -1.1663384e-05 -19.222198 0 450900 -19.222198 -19.222198 -9.1443058e-09 2.5057515e-08 -1.7777798e-08 -3.4712634e-08 -19.222198 0 451000 -19.222198 -19.222198 3.9366581e-10 3.354842e-10 4.2835645e-10 4.1715677e-10 -19.222198 0 451057 -19.222198 -19.222198 -1.979843e-11 -2.4141531e-11 -1.9257382e-12 -3.3328021e-11 -19.222198 0 Loop time of 6.92363 on 1 procs for 1113 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2211769701 -19.2221978042 -19.2221978042 Force two-norm initial, final = 0.182557 3.40761e-13 Force max component initial, final = 0.178762 1.40305e-13 Final line search alpha, max atom move = 0.5 7.01525e-14 Iterations, force evaluations = 1113 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6714 | 6.6714 | 6.6714 | 0.0 | 96.36 Neigh | 0.039991 | 0.039991 | 0.039991 | 0.0 | 0.58 Comm | 0.05497 | 0.05497 | 0.05497 | 0.0 | 0.79 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0012453 | 0.0012453 | 0.0012453 | 0.0 | 0.02 Other | | 0.1558 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451057 -19.212444 -19.212444 11.972627 -3.3310865 2.373054 36.875914 -19.212444 0 451100 -19.213185 -19.213185 -2.4357958 -4.5990374 -1.6283834 -1.0799666 -19.213185 0 451200 -19.213231 -19.213231 0.039949961 0.011053951 0.063966091 0.04482984 -19.213231 0 451300 -19.213231 -19.213231 0.02658314 0.05580131 0.025640849 -0.0016927388 -19.213231 0 451400 -19.213231 -19.213231 0.01850682 0.05013557 0.01587658 -0.01049169 -19.213231 0 451500 -19.213231 -19.213231 0.0014031797 0.0017619743 0.0033160063 -0.00086844149 -19.213231 0 451600 -19.213231 -19.213231 0.0011992693 0.00062402236 0.00038665154 0.0025871339 -19.213231 0 451700 -19.213231 -19.213231 -4.1387113e-05 -7.2420694e-05 -2.2809722e-05 -2.8930924e-05 -19.213231 0 451763 -19.213231 -19.213231 1.7184521e-09 1.1757086e-07 -2.6732313e-07 1.5490763e-07 -19.213231 0 Loop time of 4.36488 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2124439153 -19.213230947 -19.213230947 Force two-norm initial, final = 0.158774 3.1496e-08 Force max component initial, final = 0.155315 6.20811e-09 Final line search alpha, max atom move = 0.5 3.10406e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.185 | 4.185 | 4.185 | 0.0 | 95.88 Neigh | 0.046083 | 0.046083 | 0.046083 | 0.0 | 1.06 Comm | 0.035621 | 0.035621 | 0.035621 | 0.0 | 0.82 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.00 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.02 Other | | 0.09716 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451763 -19.205186 -19.205186 10.097547 -2.9985884 1.9944525 31.296777 -19.205186 0 451800 -19.205702 -19.205702 2.5271045 2.6616962 1.9148577 3.0047595 -19.205702 0 451900 -19.205748 -19.205748 -0.032354485 -0.040655905 -0.025665102 -0.030742448 -19.205748 0 452000 -19.205749 -19.205749 -0.0038547543 -0.0054068622 -0.0034469275 -0.0027104732 -19.205749 0 452100 -19.205749 -19.205749 -0.0098140207 -0.011507369 -0.00050860207 -0.017426091 -19.205749 0 452153 -19.205749 -19.205749 -0.00031944137 -0.00022913438 -0.00036736218 -0.00036182754 -19.205749 0 Loop time of 2.44149 on 1 procs for 390 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2051861652 -19.2057489851 -19.2057489851 Force two-norm initial, final = 0.134791 2.83379e-06 Force max component initial, final = 0.131869 1.54835e-06 Final line search alpha, max atom move = 1 1.54835e-06 Iterations, force evaluations = 390 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3445 | 2.3445 | 2.3445 | 0.0 | 96.03 Neigh | 0.022732 | 0.022732 | 0.022732 | 0.0 | 0.93 Comm | 0.01947 | 0.01947 | 0.01947 | 0.0 | 0.80 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.02 Other | | 0.05427 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452153 -19.19942 -19.19942 7.9991072 -2.4383968 1.5695795 24.866139 -19.19942 0 452200 -19.199766 -19.199766 -0.14838587 -0.14636223 -0.12128114 -0.17751423 -19.199766 0 452300 -19.19978 -19.19978 0.12431708 0.22413475 0.23519929 -0.086382816 -19.19978 0 452400 -19.19978 -19.19978 -0.13457126 -0.098938738 -0.18327761 -0.12149742 -19.19978 0 452500 -19.199781 -19.199781 0.090505418 0.20527991 0.075324819 -0.0090884741 -19.199781 0 452600 -19.199782 -19.199782 0.0087976402 0.0081877816 0.00045020254 0.017754937 -19.199782 0 452700 -19.199782 -19.199782 0.00029041145 0.0039676669 0.0026925933 -0.0057890258 -19.199782 0 452800 -19.199782 -19.199782 0.00015481291 -0.0028560567 0.00029330831 0.0030271871 -19.199782 0 452900 -19.199782 -19.199782 8.9079543e-05 0.00010014235 8.0283194e-05 8.681309e-05 -19.199782 0 453000 -19.199782 -19.199782 1.7147459e-06 4.9290776e-07 -5.2885704e-07 5.1801871e-06 -19.199782 0 453079 -19.199782 -19.199782 5.0111947e-08 1.0116333e-07 1.7493257e-07 -1.2576006e-07 -19.199782 0 Loop time of 5.7542 on 1 procs for 926 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1994202342 -19.199782182 -19.199782182 Force two-norm initial, final = 0.107139 1.00435e-09 Force max component initial, final = 0.104809 7.37516e-10 Final line search alpha, max atom move = 1 7.37516e-10 Iterations, force evaluations = 926 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.543 | 5.543 | 5.543 | 0.0 | 96.33 Neigh | 0.036901 | 0.036901 | 0.036901 | 0.0 | 0.64 Comm | 0.044913 | 0.044913 | 0.044913 | 0.0 | 0.78 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.02 Other | | 0.1282 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453079 -19.195122 -19.195122 5.8739659 -2.0181626 1.1072705 18.53279 -19.195122 0 453100 -19.1953 -19.1953 -0.88542954 0.019013249 -2.2668904 -0.40841141 -19.1953 0 453200 -19.195325 -19.195325 0.06355941 0.078620026 0.10287459 0.009183609 -19.195325 0 453300 -19.195326 -19.195326 0.034191995 -0.052869072 0.10759333 0.047851728 -19.195326 0 453400 -19.195326 -19.195326 -0.0036797587 0.0034462417 -0.02582098 0.011335463 -19.195326 0 453500 -19.195326 -19.195326 -0.0011143268 -0.0018751999 0.0012777087 -0.002745489 -19.195326 0 453600 -19.195326 -19.195326 0.00024787897 0.00020423109 1.5029704e-05 0.00052437611 -19.195326 0 453628 -19.195326 -19.195326 -0.00017293543 -0.0016970005 -0.00023520866 0.0014134029 -19.195326 0 Loop time of 3.473 on 1 procs for 549 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1951224058 -19.1953259627 -19.1953259627 Force two-norm initial, final = 0.0799261 9.39844e-06 Force max component initial, final = 0.0781364 7.15642e-06 Final line search alpha, max atom move = 1 7.15642e-06 Iterations, force evaluations = 549 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3505 | 3.3505 | 3.3505 | 0.0 | 96.47 Neigh | 0.016347 | 0.016347 | 0.016347 | 0.0 | 0.47 Comm | 0.027045 | 0.027045 | 0.027045 | 0.0 | 0.78 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.02 Other | | 0.0783 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453628 -19.19227 -19.19227 3.9054648 -1.4869962 0.80565736 12.397733 -19.19227 0 453700 -19.192356 -19.192356 -0.26777238 0.043292241 -0.61040467 -0.2362047 -19.192356 0 453800 -19.192361 -19.192361 -0.027915644 0.069261686 -0.10401983 -0.048988792 -19.192361 0 453900 -19.192361 -19.192361 0.1046773 0.057058207 0.15311632 0.10385738 -19.192361 0 454000 -19.192361 -19.192361 -0.00013303816 -0.0015772533 -0.0020180113 0.0031961501 -19.192361 0 454100 -19.192361 -19.192361 0.0012939227 0.0023415915 -0.00045596613 0.0019961429 -19.192361 0 454200 -19.192361 -19.192361 0.00042407054 7.806185e-05 0.0011940453 1.0449984e-07 -19.192361 0 454300 -19.192361 -19.192361 0.00027571736 0.00036433718 -0.00028690898 0.00074972387 -19.192361 0 454400 -19.192361 -19.192361 0.00036204466 0.00085611188 0.00062455963 -0.00039453752 -19.192361 0 454475 -19.192361 -19.192361 -0.0010176618 -0.0016904751 -0.0014076269 4.5116469e-05 -19.192361 0 Loop time of 5.28505 on 1 procs for 847 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1922699572 -19.192361187 -19.192361187 Force two-norm initial, final = 0.0535383 9.35483e-06 Force max component initial, final = 0.0522813 7.12988e-06 Final line search alpha, max atom move = 1 7.12988e-06 Iterations, force evaluations = 847 1691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1057 | 5.1057 | 5.1057 | 0.0 | 96.61 Neigh | 0.017341 | 0.017341 | 0.017341 | 0.0 | 0.33 Comm | 0.041389 | 0.041389 | 0.041389 | 0.0 | 0.78 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.01 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.02 Other | | 0.1193 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454475 -19.190841 -19.190841 2.0310364 -0.51641767 0.38598727 6.2235396 -19.190841 0 454500 -19.190863 -19.190863 -0.28645541 -0.58784267 -0.95682277 0.6852992 -19.190863 0 454600 -19.190865 -19.190865 -0.0035084309 0.0095927479 -0.01615814 -0.0039599002 -19.190865 0 454700 -19.190865 -19.190865 0.0038903063 0.0082584785 -0.0011659503 0.0045783908 -19.190865 0 454726 -19.190865 -19.190865 -0.00018829987 -0.00019878281 -0.00021717872 -0.00014893808 -19.190865 0 Loop time of 1.53187 on 1 procs for 251 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1908412836 -19.1908648193 -19.1908648193 Force two-norm initial, final = 0.0267786 1.71827e-06 Force max component initial, final = 0.0262485 9.16038e-07 Final line search alpha, max atom move = 1 9.16038e-07 Iterations, force evaluations = 251 501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4783 | 1.4783 | 1.4783 | 0.0 | 96.50 Neigh | 0.0067408 | 0.0067408 | 0.0067408 | 0.0 | 0.44 Comm | 0.012102 | 0.012102 | 0.012102 | 0.0 | 0.79 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.02 Other | | 0.0344 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454726 -19.190815 -19.190815 0.031970625 -0.069351015 0.060675554 0.10458734 -19.190815 0 454800 -19.190815 -19.190815 -0.0029009395 -0.0017472839 0.00047827242 -0.0074338069 -19.190815 0 454900 -19.190815 -19.190815 -8.4406741e-05 -0.00024851178 6.6012796e-05 -7.0721241e-05 -19.190815 0 455000 -19.190815 -19.190815 -0.0002681858 -0.00046922302 -0.0007593359 0.00042400152 -19.190815 0 455081 -19.190815 -19.190815 -1.4082109e-07 -2.9552289e-07 -1.954919e-07 6.855151e-08 -19.190815 0 Loop time of 2.19734 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1908153196 -19.1908153436 -19.1908153436 Force two-norm initial, final = 0.000609781 1.00978e-07 Force max component initial, final = 0.000441142 2.43324e-08 Final line search alpha, max atom move = 0.5 1.21662e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1304 | 2.1304 | 2.1304 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016853 | 0.016853 | 0.016853 | 0.0 | 0.77 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.00 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.02 Other | | 0.04963 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455081 -19.192206 -19.192206 -1.7011262 0.76778446 -0.33821765 -5.5329455 -19.192206 0 455100 -19.192223 -19.192223 0.17558031 0.033304132 0.20110639 0.29233041 -19.192223 0 455200 -19.192225 -19.192225 0.15376218 0.080803585 0.2593631 0.12111987 -19.192225 0 455300 -19.192226 -19.192226 -0.015659188 -0.013662092 -0.054658225 0.021342753 -19.192226 0 455400 -19.192226 -19.192226 -0.050287381 -0.034581524 -0.054062875 -0.062217745 -19.192226 0 455500 -19.192226 -19.192226 -0.005167654 -0.028489192 0.016357796 -0.0033715659 -19.192226 0 455600 -19.192226 -19.192226 -0.00060236046 -0.00085033653 0.0020886004 -0.0030453452 -19.192226 0 455700 -19.192226 -19.192226 -1.4269444e-05 -5.2388235e-05 1.7673044e-05 -8.0931413e-06 -19.192226 0 455787 -19.192226 -19.192226 -1.3603473e-09 3.2555662e-07 -1.3514895e-07 -1.9448871e-07 -19.192226 0 Loop time of 4.3251 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1922062679 -19.1922257552 -19.1922257552 Force two-norm initial, final = 0.0239539 1.49115e-08 Force max component initial, final = 0.0233376 3.61807e-09 Final line search alpha, max atom move = 0.5 1.80904e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1879 | 4.1879 | 4.1879 | 0.0 | 96.83 Neigh | 0.0054224 | 0.0054224 | 0.0054224 | 0.0 | 0.13 Comm | 0.032978 | 0.032978 | 0.032978 | 0.0 | 0.76 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.00 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.02 Other | | 0.09783 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455787 -19.195011 -19.195011 -3.5335384 1.2933746 -0.68120666 -11.212783 -19.195011 0 455800 -19.195078 -19.195078 -1.4751823 -0.97961389 0.89780564 -4.3437385 -19.195078 0 455900 -19.19509 -19.19509 0.073300425 -0.093632861 0.31806325 -0.0045291133 -19.19509 0 456000 -19.195091 -19.195091 0.052208514 0.023187442 0.11255938 0.020878717 -19.195091 0 456100 -19.195091 -19.195091 0.078826562 0.21530469 0.087100811 -0.065925812 -19.195091 0 456200 -19.195092 -19.195092 -0.018516962 -0.013412008 -0.010285544 -0.031853335 -19.195092 0 456300 -19.195092 -19.195092 -0.00025362002 -0.00063740926 -7.1610316e-05 -5.1840499e-05 -19.195092 0 456400 -19.195092 -19.195092 -3.1321227e-05 -0.00012245262 -4.3871351e-06 3.2876079e-05 -19.195092 0 456468 -19.195092 -19.195092 -4.3224859e-07 -2.9351152e-07 -3.3008957e-06 2.2976614e-06 -19.195092 0 Loop time of 4.118 on 1 procs for 681 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1950110038 -19.1950920409 -19.1950920409 Force two-norm initial, final = 0.0483969 1.70914e-08 Force max component initial, final = 0.0472916 1.39203e-08 Final line search alpha, max atom move = 1 1.39203e-08 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9852 | 3.9852 | 3.9852 | 0.0 | 96.77 Neigh | 0.008502 | 0.008502 | 0.008502 | 0.0 | 0.21 Comm | 0.031552 | 0.031552 | 0.031552 | 0.0 | 0.77 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.02 Other | | 0.09184 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456468 -19.199254 -19.199254 -5.2904689 1.785905 -0.97499584 -16.682316 -19.199254 0 456500 -19.199423 -19.199423 1.0183463 0.18357467 2.1940112 0.677453 -19.199423 0 456600 -19.199437 -19.199437 -0.0024794655 -0.00078913973 0.01920561 -0.025854866 -19.199437 0 456700 -19.199437 -19.199437 0.021058657 -0.0018145925 0.037313805 0.027676757 -19.199437 0 456800 -19.199437 -19.199437 0.00041467251 -0.0014656232 0.0063443019 -0.0036346612 -19.199437 0 456900 -19.199437 -19.199437 0.0023791259 -0.0001383064 0.0014946823 0.0057810019 -19.199437 0 457000 -19.199437 -19.199437 0.0046610525 0.013198714 0.0077988151 -0.0070143717 -19.199437 0 457100 -19.199437 -19.199437 0.0021602368 0.00015882012 -0.0011967615 0.0075186517 -19.199437 0 457200 -19.199437 -19.199437 0.00043436975 0.0012657405 0.0022639897 -0.002226621 -19.199437 0 457300 -19.199437 -19.199437 7.9287326e-05 4.457364e-05 4.1150703e-05 0.00015213764 -19.199437 0 457400 -19.199437 -19.199437 -5.6828343e-09 -1.142678e-06 -5.862992e-07 1.7119287e-06 -19.199437 0 457500 -19.199437 -19.199437 -8.4124134e-08 -7.5554872e-08 -5.1140978e-08 -1.2567655e-07 -19.199437 0 457600 -19.199437 -19.199437 -1.1667903e-08 -1.1630108e-08 -1.0258723e-08 -1.3114879e-08 -19.199437 0 457620 -19.199437 -19.199437 2.8837413e-09 -2.3992474e-09 7.2071182e-09 3.8433532e-09 -19.199437 0 Loop time of 7.17138 on 1 procs for 1152 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1992543537 -19.1994374915 -19.1994374915 Force two-norm initial, final = 0.0719301 3.70105e-11 Force max component initial, final = 0.0703506 3.03873e-11 Final line search alpha, max atom move = 1 3.03873e-11 Iterations, force evaluations = 1152 2301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9272 | 6.9272 | 6.9272 | 0.0 | 96.59 Neigh | 0.026969 | 0.026969 | 0.026969 | 0.0 | 0.38 Comm | 0.054823 | 0.054823 | 0.054823 | 0.0 | 0.76 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.0013173 | 0.0013173 | 0.0013173 | 0.0 | 0.02 Other | | 0.1608 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 30 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457620 -19.204966 -19.204966 -7.1538115 2.0592105 -1.4487764 -22.071869 -19.204966 0 457700 -19.205289 -19.205289 -0.63964347 -0.84083689 -0.59379827 -0.48429523 -19.205289 0 457800 -19.205292 -19.205292 -0.067880216 0.007147746 -0.25572104 0.044932651 -19.205292 0 457900 -19.205292 -19.205292 0.0050710606 0.03983681 0.0056159981 -0.030239626 -19.205292 0 458000 -19.205292 -19.205292 -0.0046387444 -0.003500452 -0.0061294957 -0.0042862854 -19.205292 0 458100 -19.205292 -19.205292 0.00067868314 0.0034063084 -0.0020269018 0.00065664285 -19.205292 0 458200 -19.205292 -19.205292 -1.6547831e-06 5.7375641e-05 -6.853326e-05 6.1932705e-06 -19.205292 0 458300 -19.205292 -19.205292 -9.8671935e-06 -6.8745753e-05 5.4726369e-05 -1.5582197e-05 -19.205292 0 458352 -19.205292 -19.205292 -2.7631752e-06 -4.2511029e-06 -9.5353816e-07 -3.0848846e-06 -19.205292 0 Loop time of 4.53543 on 1 procs for 732 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2049664525 -19.2052923077 -19.2052923077 Force two-norm initial, final = 0.0950679 2.61792e-08 Force max component initial, final = 0.0930596 1.7918e-08 Final line search alpha, max atom move = 1 1.7918e-08 Iterations, force evaluations = 732 1461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3761 | 4.3761 | 4.3761 | 0.0 | 96.49 Neigh | 0.022112 | 0.022112 | 0.022112 | 0.0 | 0.49 Comm | 0.03539 | 0.03539 | 0.03539 | 0.0 | 0.78 Output | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.01 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.02 Other | | 0.1007 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458352 -19.212169 -19.212169 -8.692476 2.5318766 -1.6709623 -26.938342 -19.212169 0 458400 -19.212647 -19.212647 3.0992708 2.8192291 0.70592374 5.7726597 -19.212647 0 458500 -19.212659 -19.212659 0.27764618 0.086962094 0.19277789 0.55319856 -19.212659 0 458600 -19.212661 -19.212661 0.10422094 0.29585291 -0.087027401 0.10383731 -19.212661 0 458700 -19.212667 -19.212667 -0.0073517562 0.011529461 -0.009142209 -0.024442521 -19.212667 0 458800 -19.212667 -19.212667 -0.014131265 -0.0057617979 -0.038625306 0.001993308 -19.212667 0 458900 -19.212667 -19.212667 0.004053791 0.0023867679 0.0081036619 0.0016709432 -19.212667 0 459000 -19.212667 -19.212667 -0.015407243 -0.0094072632 -0.027060959 -0.0097535067 -19.212667 0 459100 -19.212667 -19.212667 -0.0010708008 -0.00072148636 -0.0006281579 -0.0018627581 -19.212667 0 459200 -19.212667 -19.212667 -0.0010657826 -0.0018871904 -0.0013956024 8.544515e-05 -19.212667 0 459300 -19.212667 -19.212667 -5.0970044e-06 -0.00030976619 -0.0002806219 0.00057509708 -19.212667 0 459400 -19.212667 -19.212667 0.00031401887 0.0002668532 0.0001476542 0.00052754921 -19.212667 0 459415 -19.212667 -19.212667 1.2957116e-05 1.6257995e-05 1.2417801e-05 1.0195553e-05 -19.212667 0 Loop time of 6.72353 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.212169094 -19.2126674891 -19.2126674891 Force two-norm initial, final = 0.116016 5.16231e-07 Force max component initial, final = 0.113546 1.0235e-07 Final line search alpha, max atom move = 0.5 5.11748e-08 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4878 | 6.4878 | 6.4878 | 0.0 | 96.49 Neigh | 0.032831 | 0.032831 | 0.032831 | 0.0 | 0.49 Comm | 0.051725 | 0.051725 | 0.051725 | 0.0 | 0.77 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.0011373 | 0.0011373 | 0.0011373 | 0.0 | 0.02 Other | | 0.1498 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 36 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459415 -19.220831 -19.220831 -10.44465 2.6097569 -2.072036 -31.871672 -19.220831 0 459500 -19.221521 -19.221521 -0.14749194 -0.016258587 -0.22379213 -0.20242511 -19.221521 0 459600 -19.221531 -19.221531 0.0040247285 0.037497987 -0.033157173 0.0077333719 -19.221531 0 459700 -19.221531 -19.221531 0.0048696723 -0.0085135786 0.03092468 -0.007802085 -19.221531 0 459800 -19.221531 -19.221531 -0.0019086633 0.0017884721 -0.0044859692 -0.0030284926 -19.221531 0 459900 -19.221531 -19.221531 -0.00015244163 0.00039883072 0.00023736221 -0.0010935178 -19.221531 0 460000 -19.221531 -19.221531 4.7954773e-07 -3.7127487e-05 5.4701921e-05 -1.6135791e-05 -19.221531 0 460025 -19.221531 -19.221531 -4.2958783e-06 5.1070184e-05 -2.9871715e-05 -3.4086104e-05 -19.221531 0 Loop time of 3.83349 on 1 procs for 610 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2208307472 -19.2215307121 -19.2215307121 Force two-norm initial, final = 0.137086 2.95119e-07 Force max component initial, final = 0.134295 2.15092e-07 Final line search alpha, max atom move = 1 2.15092e-07 Iterations, force evaluations = 610 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6675 | 3.6675 | 3.6675 | 0.0 | 95.67 Neigh | 0.048035 | 0.048035 | 0.048035 | 0.0 | 1.25 Comm | 0.031667 | 0.031667 | 0.031667 | 0.0 | 0.83 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.02 Other | | 0.08551 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460025 -19.230834 -19.230834 -11.45149 2.8214778 -2.1665349 -35.009412 -19.230834 0 460100 -19.231702 -19.231702 -0.12742979 -0.074218163 -0.0072066312 -0.30086457 -19.231702 0 460200 -19.231721 -19.231721 0.11393418 0.20018316 0.089384865 0.052234516 -19.231721 0 460300 -19.231722 -19.231722 -0.00083170007 0.034470988 -0.056995083 0.020028995 -19.231722 0 460400 -19.231722 -19.231722 -0.039631431 -0.045655108 -0.030149285 -0.043089901 -19.231722 0 460500 -19.231722 -19.231722 -0.0082971195 -0.015652151 -0.010378082 0.0011388749 -19.231722 0 460600 -19.231722 -19.231722 0.00010342096 0.00016271854 8.62917e-05 6.1252639e-05 -19.231722 0 460700 -19.231722 -19.231722 -0.00052564862 -0.00047819728 -0.00045473259 -0.00064401599 -19.231722 0 460734 -19.231722 -19.231722 3.2081095e-08 -9.5560431e-07 -8.6496519e-07 1.9168128e-06 -19.231722 0 Loop time of 4.5113 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2308341404 -19.2317217486 -19.2317217486 Force two-norm initial, final = 0.150602 3.13802e-08 Force max component initial, final = 0.147458 8.07376e-09 Final line search alpha, max atom move = 0.5 4.03688e-09 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3143 | 4.3143 | 4.3143 | 0.0 | 95.63 Neigh | 0.057872 | 0.057872 | 0.057872 | 0.0 | 1.28 Comm | 0.037726 | 0.037726 | 0.037726 | 0.0 | 0.84 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.02 Other | | 0.1004 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460734 -19.241874 -19.241874 -12.424778 2.6230832 -2.3288861 -37.56853 -19.241874 0 460800 -19.242881 -19.242881 -1.6479618 -2.9747205 -0.87654651 -1.0926183 -19.242881 0 460900 -19.242907 -19.242907 -0.019752265 0.045939396 0.093491887 -0.19868808 -19.242907 0 461000 -19.242907 -19.242907 -0.016123887 -0.013103259 -0.044056842 0.00878844 -19.242907 0 461100 -19.242907 -19.242907 -0.0046871667 0.0064847737 0.018518791 -0.039065064 -19.242907 0 461200 -19.242907 -19.242907 -0.00046997269 -0.0040816582 -0.013166366 0.015838106 -19.242907 0 461300 -19.242907 -19.242907 0.0085005453 0.0051660598 -0.00021307664 0.020548653 -19.242907 0 461380 -19.242907 -19.242907 -0.0020554641 -0.0015277389 -0.0018302973 -0.0028083561 -19.242907 0 Loop time of 4.00734 on 1 procs for 646 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2418736168 -19.2429074537 -19.2429074537 Force two-norm initial, final = 0.16145 1.57121e-05 Force max component initial, final = 0.158167 1.1824e-05 Final line search alpha, max atom move = 1 1.1824e-05 Iterations, force evaluations = 646 1291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.837 | 3.837 | 3.837 | 0.0 | 95.75 Neigh | 0.046119 | 0.046119 | 0.046119 | 0.0 | 1.15 Comm | 0.033502 | 0.033502 | 0.033502 | 0.0 | 0.84 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.02 Other | | 0.08986 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 53 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461380 -19.253345 -19.253345 -12.470068 2.2680475 -2.1457971 -37.532455 -19.253345 0 461400 -19.254263 -19.254263 -0.592389 -0.47790021 -0.48058309 -0.81868368 -19.254263 0 461500 -19.254393 -19.254393 0.23691833 0.39635302 0.44635621 -0.13195424 -19.254393 0 461600 -19.254401 -19.254401 -0.16982757 -0.5504848 -0.14795647 0.18895857 -19.254401 0 461700 -19.254402 -19.254402 0.040202487 0.023153228 -0.023418373 0.1208726 -19.254402 0 461800 -19.254402 -19.254402 -0.0024384716 -0.016136009 -0.020826497 0.029647091 -19.254402 0 461900 -19.254402 -19.254402 0.013364103 0.017941833 0.016112573 0.0060379029 -19.254402 0 462000 -19.254402 -19.254402 -0.0099629532 -0.014685659 -0.00062774178 -0.014575458 -19.254402 0 462100 -19.254402 -19.254402 -0.010796615 -0.008853813 -0.013285059 -0.010250971 -19.254402 0 462200 -19.254402 -19.254402 8.6800197e-05 8.4607725e-05 9.5418048e-05 8.0374817e-05 -19.254402 0 462300 -19.254402 -19.254402 6.6959843e-07 -1.6083446e-05 1.6178593e-05 1.913648e-06 -19.254402 0 462400 -19.254402 -19.254402 -1.5984245e-05 -1.3696312e-05 -1.7413947e-05 -1.6842477e-05 -19.254402 0 462500 -19.254402 -19.254402 -6.1132172e-08 -1.6269302e-08 -1.0003008e-07 -6.709713e-08 -19.254402 0 462513 -19.254402 -19.254402 4.7359884e-08 -6.0281894e-08 1.3354015e-07 6.8821391e-08 -19.254402 0 Loop time of 7.19511 on 1 procs for 1133 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2533452429 -19.2544016626 -19.2544016626 Force two-norm initial, final = 0.161176 9.04387e-10 Force max component initial, final = 0.157943 5.61743e-10 Final line search alpha, max atom move = 1 5.61743e-10 Iterations, force evaluations = 1133 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.92 | 6.92 | 6.92 | 0.0 | 96.18 Neigh | 0.054331 | 0.054331 | 0.054331 | 0.0 | 0.76 Comm | 0.05731 | 0.05731 | 0.05731 | 0.0 | 0.80 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0012636 | 0.0012636 | 0.0012636 | 0.0 | 0.02 Other | | 0.162 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 Neighbor list builds = 61 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462513 -19.264168 -19.264168 -11.670802 1.4338352 -1.9294859 -34.516755 -19.264168 0 462600 -19.265047 -19.265047 -0.25790505 0.14267712 -0.3677096 -0.54868266 -19.265047 0 462700 -19.265064 -19.265064 0.10867215 0.093221774 0.038377263 0.19441742 -19.265064 0 462800 -19.265064 -19.265064 0.032646394 0.027532843 0.051664617 0.018741722 -19.265064 0 462900 -19.265064 -19.265064 0.0054085398 0.0056375051 0.004712268 0.0058758463 -19.265064 0 463000 -19.265064 -19.265064 0.0053360494 0.00019667111 0.0091492528 0.0066622243 -19.265064 0 463100 -19.265064 -19.265064 5.660637e-05 0.0012457226 -8.8769216e-05 -0.0009871343 -19.265064 0 463200 -19.265064 -19.265064 -0.00153432 -0.0012915429 -0.0026074052 -0.00070401176 -19.265064 0 463300 -19.265064 -19.265064 0.00021518491 0.00033025785 0.00033267598 -1.7379097e-05 -19.265064 0 463400 -19.265064 -19.265064 5.4922488e-07 1.2285324e-06 8.9523356e-07 -4.7609129e-07 -19.265064 0 463485 -19.265064 -19.265064 -9.7358221e-10 -8.0971547e-10 6.4565339e-10 -2.7566845e-09 -19.265064 0 Loop time of 6.13738 on 1 procs for 972 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2641680256 -19.2650639435 -19.2650639435 Force two-norm initial, final = 0.148054 1.38273e-11 Force max component initial, final = 0.145187 1.15963e-11 Final line search alpha, max atom move = 1 1.15963e-11 Iterations, force evaluations = 972 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8949 | 5.8949 | 5.8949 | 0.0 | 96.05 Neigh | 0.056371 | 0.056371 | 0.056371 | 0.0 | 0.92 Comm | 0.048777 | 0.048777 | 0.048777 | 0.0 | 0.79 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.02 Other | | 0.1361 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 62 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463485 -19.27277 -19.27277 -9.3150431 0.28791615 -1.1671983 -27.065847 -19.27277 0 463500 -19.273206 -19.273206 0.5285572 0.33407695 0.30654309 0.94505157 -19.273206 0 463600 -19.273303 -19.273303 -0.8787615 0.088725989 -1.0468207 -1.6781898 -19.273303 0 463700 -19.273307 -19.273307 0.0083708567 0.012604477 0.010934638 0.0015734554 -19.273307 0 463800 -19.273307 -19.273307 0.0034390983 0.0043033721 0.0030910103 0.0029229126 -19.273307 0 463900 -19.273307 -19.273307 -8.8142315e-06 -0.00028645211 0.00087631342 -0.000616304 -19.273307 0 464000 -19.273307 -19.273307 2.8523415e-07 1.6413224e-06 9.3436914e-07 -1.7199891e-06 -19.273307 0 464053 -19.273307 -19.273307 1.4715164e-08 -2.9052607e-09 -2.1221478e-08 6.8272231e-08 -19.273307 0 Loop time of 3.49305 on 1 procs for 568 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.27276989 -19.2733067852 -19.2733067852 Force two-norm initial, final = 0.115885 9.86976e-10 Force max component initial, final = 0.113801 2.87077e-10 Final line search alpha, max atom move = 1 2.87077e-10 Iterations, force evaluations = 568 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3493 | 3.3493 | 3.3493 | 0.0 | 95.88 Neigh | 0.037591 | 0.037591 | 0.037591 | 0.0 | 1.08 Comm | 0.028613 | 0.028613 | 0.028613 | 0.0 | 0.82 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.02 Other | | 0.07682 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464053 -19.277345 -19.277345 -4.7002338 -0.62985063 0.23162125 -13.702472 -19.277345 0 464100 -19.277475 -19.277475 -0.3366543 -0.26077557 -0.49011458 -0.25907275 -19.277475 0 464200 -19.277479 -19.277479 -0.43084118 -0.80114483 -0.013573062 -0.47780565 -19.277479 0 464300 -19.27748 -19.27748 -0.13843191 -0.054466229 -0.072382505 -0.288447 -19.27748 0 464400 -19.277481 -19.277481 0.11308923 0.3057723 0.079789719 -0.046294318 -19.277481 0 464500 -19.277482 -19.277482 0.012451702 0.026569036 0.002560044 0.0082260246 -19.277482 0 464600 -19.277482 -19.277482 -0.033198859 -0.030391889 -0.048336578 -0.020868109 -19.277482 0 464700 -19.277482 -19.277482 -0.0048046976 -0.00036255512 -0.0026259008 -0.011425637 -19.277482 0 464800 -19.277482 -19.277482 -0.0011677876 -0.0012826076 -0.0030826761 0.00086192096 -19.277482 0 464900 -19.277482 -19.277482 -0.00028110735 0.00020301462 0.00024475528 -0.0012910919 -19.277482 0 465000 -19.277482 -19.277482 0.0014397824 0.0013902383 0.0018328746 0.0010962343 -19.277482 0 465100 -19.277482 -19.277482 -9.9985308e-06 -0.00013742276 -2.4617807e-05 0.00013204497 -19.277482 0 465120 -19.277482 -19.277482 6.3483445e-07 1.9025641e-06 7.611915e-07 -7.5925219e-07 -19.277482 0 Loop time of 6.74037 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2773447876 -19.2774820715 -19.2774820715 Force two-norm initial, final = 0.0587142 1.46234e-07 Force max component initial, final = 0.057596 4.03683e-08 Final line search alpha, max atom move = 0.5 2.01842e-08 Iterations, force evaluations = 1067 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5161 | 6.5161 | 6.5161 | 0.0 | 96.67 Neigh | 0.020114 | 0.020114 | 0.020114 | 0.0 | 0.30 Comm | 0.050971 | 0.050971 | 0.050971 | 0.0 | 0.76 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0012624 | 0.0012624 | 0.0012624 | 0.0 | 0.02 Other | | 0.1517 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465120 -19.276668 -19.276668 0.88841904 -1.96005 1.797813 2.827494 -19.276668 0 465200 -19.276673 -19.276673 -0.024673619 -0.032409283 -0.023763615 -0.01784796 -19.276673 0 465300 -19.276674 -19.276674 -0.010434534 -0.011029685 -0.014183121 -0.0060907978 -19.276674 0 465400 -19.276674 -19.276674 -0.0092087867 -0.015881808 -0.0090756736 -0.0026688788 -19.276674 0 465500 -19.276674 -19.276674 -0.0034142088 0.0001506414 -0.0072338709 -0.0031593969 -19.276674 0 465600 -19.276674 -19.276674 -2.9074768e-05 -0.000142328 -7.5619185e-05 0.00013072288 -19.276674 0 465604 -19.276674 -19.276674 -4.7921023e-05 -0.00021530377 -9.5489013e-05 0.00016702971 -19.276674 0 Loop time of 3.04538 on 1 procs for 484 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2766677514 -19.276673671 -19.276673671 Force two-norm initial, final = 0.0164706 1.23389e-06 Force max component initial, final = 0.0118831 9.0493e-07 Final line search alpha, max atom move = 1 9.0493e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9502 | 2.9502 | 2.9502 | 0.0 | 96.87 Neigh | 0.0038648 | 0.0038648 | 0.0038648 | 0.0 | 0.13 Comm | 0.022706 | 0.022706 | 0.022706 | 0.0 | 0.75 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.00 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.02 Other | | 0.06796 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465604 -19.27103 -19.27103 6.2936446 -3.4378144 3.2958218 19.022926 -19.27103 0 465700 -19.271272 -19.271272 -0.056521277 0.061814865 -0.018671484 -0.21270721 -19.271272 0 465800 -19.271274 -19.271274 -0.0010585834 0.0022009267 -0.022082688 0.016706012 -19.271274 0 465900 -19.271274 -19.271274 0.001773114 0.01157098 0.0002586777 -0.0065103153 -19.271274 0 466000 -19.271274 -19.271274 5.65607e-05 -0.00037394058 0.00045091443 9.2708246e-05 -19.271274 0 466005 -19.271274 -19.271274 -3.0002556e-05 -0.00015556936 7.1850117e-05 -6.2884201e-06 -19.271274 0 Loop time of 2.46493 on 1 procs for 401 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2710297529 -19.2712741511 -19.2712741511 Force two-norm initial, final = 0.0838599 9.83945e-07 Force max component initial, final = 0.07995 6.54035e-07 Final line search alpha, max atom move = 1 6.54035e-07 Iterations, force evaluations = 401 801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3655 | 2.3655 | 2.3655 | 0.0 | 95.96 Neigh | 0.023914 | 0.023914 | 0.023914 | 0.0 | 0.97 Comm | 0.020053 | 0.020053 | 0.020053 | 0.0 | 0.81 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.02 Other | | 0.05499 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466005 -19.2621 -19.2621 10.930998 -3.6822172 4.4589723 32.016238 -19.2621 0 466100 -19.262714 -19.262714 -0.31086736 -1.2112536 0.22687493 0.051776605 -19.262714 0 466200 -19.262733 -19.262733 -0.097966844 -0.16513192 -0.21604062 0.087272006 -19.262733 0 466300 -19.262735 -19.262735 -0.017464079 -0.077669917 -0.10146961 0.12674729 -19.262735 0 466400 -19.262736 -19.262736 -0.14418097 -0.25015107 -0.28679959 0.10440776 -19.262736 0 466500 -19.262736 -19.262736 -0.031926641 -0.034721405 -0.050285209 -0.010773309 -19.262736 0 466600 -19.262737 -19.262737 -0.038587194 -0.050907571 -0.0086276554 -0.056226354 -19.262737 0 466700 -19.262737 -19.262737 -0.010644432 -0.01792203 -0.0032146076 -0.010796659 -19.262737 0 466800 -19.262737 -19.262737 0.0010434974 0.0010659574 0.0014079231 0.00065661176 -19.262737 0 466900 -19.262737 -19.262737 4.9724948e-06 3.435104e-06 -8.632741e-06 2.0115121e-05 -19.262737 0 467000 -19.262737 -19.262737 -7.318905e-06 -1.3098541e-05 -7.3294657e-06 -1.5287082e-06 -19.262737 0 467100 -19.262737 -19.262737 1.2258252e-07 3.5854954e-08 5.994663e-08 2.7194598e-07 -19.262737 0 467200 -19.262737 -19.262737 1.4946915e-08 2.0813673e-08 1.0439595e-08 1.3587478e-08 -19.262737 0 467213 -19.262737 -19.262737 1.2769908e-09 1.0360386e-09 1.5162348e-09 1.2786991e-09 -19.262737 0 Loop time of 7.8401 on 1 procs for 1208 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2620996442 -19.2627367667 -19.2627367667 Force two-norm initial, final = 0.139096 1.11005e-11 Force max component initial, final = 0.134583 6.37513e-12 Final line search alpha, max atom move = 1 6.37513e-12 Iterations, force evaluations = 1208 2415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5472 | 7.5472 | 7.5472 | 0.0 | 96.26 Neigh | 0.054355 | 0.054355 | 0.054355 | 0.0 | 0.69 Comm | 0.061544 | 0.061544 | 0.061544 | 0.0 | 0.78 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.0014272 | 0.0014272 | 0.0014272 | 0.0 | 0.02 Other | | 0.1753 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467213 -19.251815 -19.251815 12.982724 -4.1453356 4.7141355 38.379371 -19.251815 0 467300 -19.2527 -19.2527 -0.12065497 0.29865264 -0.36109523 -0.29952233 -19.2527 0 467400 -19.252708 -19.252708 -0.027387467 0.022094291 -0.025167067 -0.079089625 -19.252708 0 467500 -19.252708 -19.252708 -0.0589258 -0.14653349 -0.03355982 0.0033159083 -19.252708 0 467600 -19.252708 -19.252708 0.036545595 0.051521182 0.012730634 0.04538497 -19.252708 0 467700 -19.252708 -19.252708 -0.0021704126 -0.0035746691 -0.0051927663 0.0022561976 -19.252708 0 467800 -19.252708 -19.252708 -0.0027469975 -0.0034363679 -0.00078762743 -0.0040169972 -19.252708 0 467900 -19.252708 -19.252708 0.0001368676 0.00073015497 1.7412899e-05 -0.00033696506 -19.252708 0 468000 -19.252708 -19.252708 -3.5843422e-05 -3.5005425e-05 -4.435589e-05 -2.816895e-05 -19.252708 0 468100 -19.252708 -19.252708 5.3706944e-06 -3.6112565e-06 1.1193069e-05 8.5302706e-06 -19.252708 0 468200 -19.252708 -19.252708 1.7362433e-07 -2.4587724e-07 9.4971705e-07 -1.8296682e-07 -19.252708 0 468300 -19.252708 -19.252708 -9.2671816e-09 -6.4746133e-08 1.2839092e-08 2.4105496e-08 -19.252708 0 468328 -19.252708 -19.252708 3.2586895e-08 4.3963259e-08 9.6790877e-09 4.4118338e-08 -19.252708 0 Loop time of 6.90788 on 1 procs for 1115 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2518150985 -19.2527083842 -19.2527083842 Force two-norm initial, final = 0.166322 2.72821e-10 Force max component initial, final = 0.161382 1.85502e-10 Final line search alpha, max atom move = 1 1.85502e-10 Iterations, force evaluations = 1115 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6659 | 6.6659 | 6.6659 | 0.0 | 96.50 Neigh | 0.030722 | 0.030722 | 0.030722 | 0.0 | 0.44 Comm | 0.054268 | 0.054268 | 0.054268 | 0.0 | 0.79 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.00 Modify | 0.0012376 | 0.0012376 | 0.0012376 | 0.0 | 0.02 Other | | 0.1556 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468328 -19.246167 -19.246167 7.8923376 1.7564737 -1.2479976 23.168537 -19.246167 0 468400 -19.246491 -19.246491 0.80385393 0.20937763 -1.076391 3.2785752 -19.246491 0 468500 -19.246502 -19.246502 -0.044590797 0.07125887 -0.13342745 -0.071603815 -19.246502 0 468600 -19.246502 -19.246502 0.049457232 0.026378612 0.051688212 0.070304871 -19.246502 0 468700 -19.246502 -19.246502 3.3819977e-05 -0.0033764111 5.9610465e-05 0.0034182606 -19.246502 0 468800 -19.246502 -19.246502 -0.002910674 -0.0015608568 -0.0060889132 -0.0010822519 -19.246502 0 468863 -19.246502 -19.246502 0.00011937696 0.00036340886 -0.00012089288 0.00011561492 -19.246502 0 Loop time of 3.45526 on 1 procs for 535 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2461672188 -19.2465022169 -19.2465022169 Force two-norm initial, final = 0.0995599 1.7079e-06 Force max component initial, final = 0.0974592 1.52906e-06 Final line search alpha, max atom move = 1 1.52906e-06 Iterations, force evaluations = 535 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3233 | 3.3233 | 3.3233 | 0.0 | 96.18 Neigh | 0.027237 | 0.027237 | 0.027237 | 0.0 | 0.79 Comm | 0.027275 | 0.027275 | 0.027275 | 0.0 | 0.79 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.02 Other | | 0.07674 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468863 -19.234977 -19.234977 13.735803 -4.1047562 3.7896106 41.522556 -19.234977 0 468900 -19.235938 -19.235938 -0.40515712 1.6451509 -3.1427358 0.28211352 -19.235938 0 469000 -19.235991 -19.235991 -0.10736383 -0.10327229 -0.075559515 -0.14325967 -19.235991 0 469100 -19.235993 -19.235993 0.019519441 0.024814076 0.023887457 0.0098567889 -19.235993 0 469200 -19.235993 -19.235993 -0.00018078994 -0.0022323445 -0.0021951516 0.0038851262 -19.235993 0 469300 -19.235993 -19.235993 -0.00036557431 0.0014248327 -0.0049037664 0.0023822108 -19.235993 0 469400 -19.235993 -19.235993 -0.0015299971 -0.0042367087 0.00034689073 -0.00070017329 -19.235993 0 469500 -19.235993 -19.235993 -0.0017592408 -0.00085391067 -0.0026624202 -0.0017613914 -19.235993 0 469600 -19.235993 -19.235993 0.0062143038 0.0049431723 0.012191756 0.0015079834 -19.235993 0 469700 -19.235993 -19.235993 -1.1184248e-06 -7.9583804e-07 -1.2400615e-05 9.8411785e-06 -19.235993 0 469800 -19.235993 -19.235993 -8.0667418e-06 -6.6328638e-06 -1.2234382e-05 -5.3329796e-06 -19.235993 0 469869 -19.235993 -19.235993 4.582327e-08 4.7769326e-08 9.1936044e-08 -2.2355597e-09 -19.235993 0 Loop time of 6.31415 on 1 procs for 1006 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2349766515 -19.2359929295 -19.2359929295 Force two-norm initial, final = 0.179239 6.7319e-10 Force max component initial, final = 0.174709 3.86967e-10 Final line search alpha, max atom move = 1 3.86967e-10 Iterations, force evaluations = 1006 2005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0857 | 6.0857 | 6.0857 | 0.0 | 96.38 Neigh | 0.036219 | 0.036219 | 0.036219 | 0.0 | 0.57 Comm | 0.049557 | 0.049557 | 0.049557 | 0.0 | 0.78 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 0.02 Other | | 0.1413 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469869 -19.225552 -19.225552 12.67199 -3.861835 3.4054032 38.472401 -19.225552 0 469900 -19.22633 -19.22633 -0.23540399 -3.5167687 6.5871329 -3.7765762 -19.22633 0 470000 -19.226415 -19.226415 -0.16708054 -0.16888777 0.016116366 -0.34847022 -19.226415 0 470100 -19.226416 -19.226416 -0.0054394779 0.0096785951 -0.050053757 0.024056728 -19.226416 0 470200 -19.226416 -19.226416 0.06387518 0.077954939 0.034353548 0.079317053 -19.226416 0 470300 -19.226416 -19.226416 0.0022762006 -0.0067539957 2.4987975e-05 0.01355761 -19.226416 0 470400 -19.226416 -19.226416 -0.0074064237 -0.03846525 0.0036216288 0.01262435 -19.226416 0 470483 -19.226416 -19.226416 -0.00039234162 -0.00046790238 -0.0017300962 0.0010209737 -19.226416 0 Loop time of 3.99055 on 1 procs for 614 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2255518514 -19.2264159813 -19.2264159813 Force two-norm initial, final = 0.166062 1.13266e-05 Force max component initial, final = 0.161944 7.28513e-06 Final line search alpha, max atom move = 1 7.28513e-06 Iterations, force evaluations = 614 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8259 | 3.8259 | 3.8259 | 0.0 | 95.87 Neigh | 0.044105 | 0.044105 | 0.044105 | 0.0 | 1.11 Comm | 0.031935 | 0.031935 | 0.031935 | 0.0 | 0.80 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.00 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.02 Other | | 0.08778 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470483 -19.217467 -19.217467 11.061717 -3.4097166 2.9356135 33.659254 -19.217467 0 470500 -19.218027 -19.218027 -1.3648863 -1.1668221 -1.1605393 -1.7672976 -19.218027 0 470600 -19.218127 -19.218127 0.1347032 0.15978945 0.24548766 -0.0011675063 -19.218127 0 470700 -19.218127 -19.218127 -0.048932521 -0.14728735 -0.059099802 0.059589595 -19.218127 0 470800 -19.218127 -19.218127 0.083060345 0.093074858 0.083406723 0.072699453 -19.218127 0 470900 -19.218128 -19.218128 -0.040765005 -0.058515936 0.0099941016 -0.073773181 -19.218128 0 471000 -19.218128 -19.218128 -0.0033333158 -0.0037687967 -0.001142927 -0.0050882237 -19.218128 0 471100 -19.218128 -19.218128 -0.015506876 -0.0054663367 -0.034121517 -0.0069327742 -19.218128 0 471198 -19.218128 -19.218128 -0.00014524133 -0.00076091597 -0.00035885158 0.00068404357 -19.218128 0 Loop time of 4.52437 on 1 procs for 715 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2174668571 -19.2181276112 -19.2181276112 Force two-norm initial, final = 0.145287 8.37609e-06 Force max component initial, final = 0.14174 3.2056e-06 Final line search alpha, max atom move = 1 3.2056e-06 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3439 | 4.3439 | 4.3439 | 0.0 | 96.01 Neigh | 0.04335 | 0.04335 | 0.04335 | 0.0 | 0.96 Comm | 0.036199 | 0.036199 | 0.036199 | 0.0 | 0.80 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.02 Other | | 0.09995 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471198 -19.210841 -19.210841 9.0421279 -3.0381703 2.3303925 27.834162 -19.210841 0 471200 -19.210867 -19.210867 -0.43270337 0.89867268 0.83591969 -3.0327025 -19.210867 0 471300 -19.211295 -19.211295 -0.92009758 -1.0872875 -0.62064535 -1.0523599 -19.211295 0 471400 -19.211297 -19.211297 -0.0019706104 0.047378592 -0.0076018967 -0.045688527 -19.211297 0 471500 -19.211297 -19.211297 0.011144222 -0.00067934833 0.023701965 0.01041005 -19.211297 0 471600 -19.211297 -19.211297 0.0040894393 0.0068556478 0.00060289685 0.0048097734 -19.211297 0 471615 -19.211297 -19.211297 0.00018859454 -0.00029891628 0.0012863642 -0.00042166431 -19.211297 0 Loop time of 2.60797 on 1 procs for 417 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2108405202 -19.2112969425 -19.2112969425 Force two-norm initial, final = 0.120216 6.58303e-06 Force max component initial, final = 0.117253 5.4204e-06 Final line search alpha, max atom move = 1 5.4204e-06 Iterations, force evaluations = 417 831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4959 | 2.4959 | 2.4959 | 0.0 | 95.70 Neigh | 0.032428 | 0.032428 | 0.032428 | 0.0 | 1.24 Comm | 0.021437 | 0.021437 | 0.021437 | 0.0 | 0.82 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.02 Other | | 0.05768 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 37 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471615 -19.205708 -19.205708 7.0029395 -2.4586538 1.8043652 21.663107 -19.205708 0 471700 -19.205986 -19.205986 0.055140256 0.10797559 0.037210091 0.020235084 -19.205986 0 471800 -19.205987 -19.205987 -0.03108984 -0.052775378 -0.029980182 -0.01051396 -19.205987 0 471900 -19.205987 -19.205987 -0.0039692721 0.024611874 -0.018294354 -0.018225336 -19.205987 0 472000 -19.205987 -19.205987 0.010948461 0.030492553 0.020433307 -0.018080478 -19.205987 0 472100 -19.205987 -19.205987 0.0029333655 0.00204874 0.00012962299 0.0066217335 -19.205987 0 472200 -19.205987 -19.205987 -0.010022305 -0.019256109 -0.0143152 0.0035043941 -19.205987 0 472300 -19.205987 -19.205987 -0.002651185 -0.0019545225 -0.0004056059 -0.0055934268 -19.205987 0 472325 -19.205987 -19.205987 -0.0007061166 -0.00034249535 -0.0010574433 -0.00071841113 -19.205987 0 Loop time of 4.35524 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.205708409 -19.2059872057 -19.2059872057 Force two-norm initial, final = 0.0936101 6.07732e-06 Force max component initial, final = 0.0912854 4.4569e-06 Final line search alpha, max atom move = 1 4.4569e-06 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1991 | 4.1991 | 4.1991 | 0.0 | 96.41 Neigh | 0.024254 | 0.024254 | 0.024254 | 0.0 | 0.56 Comm | 0.03393 | 0.03393 | 0.03393 | 0.0 | 0.78 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.02 Other | | 0.09706 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472325 -19.20205 -19.20205 5.0056594 -1.8343276 1.3173505 15.533955 -19.20205 0 472400 -19.202189 -19.202189 0.03528943 0.50383524 0.031539906 -0.42950686 -19.202189 0 472500 -19.202191 -19.202191 0.27357861 0.13635721 0.4062499 0.2781287 -19.202191 0 472600 -19.202192 -19.202192 0.13578 0.18590798 0.10815906 0.11327297 -19.202192 0 472700 -19.202193 -19.202193 -0.02669274 -0.032325464 -0.018280122 -0.029472632 -19.202193 0 472800 -19.202193 -19.202193 -0.003587465 -0.0031200085 0.0045477681 -0.012190155 -19.202193 0 472900 -19.202193 -19.202193 -0.00167328 -0.0013337934 -0.0021244981 -0.0015615485 -19.202193 0 473000 -19.202193 -19.202193 -9.2774355e-05 -8.2369384e-05 -0.00025695047 6.0996784e-05 -19.202193 0 473100 -19.202193 -19.202193 -3.009212e-07 1.453102e-05 -9.9904286e-06 -5.4433555e-06 -19.202193 0 473200 -19.202193 -19.202193 -6.3496776e-06 -7.1850257e-06 -4.4738124e-06 -7.3901947e-06 -19.202193 0 473300 -19.202193 -19.202193 -1.0708404e-06 -1.1491524e-06 -1.8612567e-06 -2.0211206e-07 -19.202193 0 473400 -19.202193 -19.202193 1.2839051e-06 1.6598204e-06 -1.2937186e-06 3.4856134e-06 -19.202193 0 473500 -19.202193 -19.202193 -6.0488155e-07 3.0114124e-07 -4.2029047e-07 -1.6954954e-06 -19.202193 0 473554 -19.202193 -19.202193 -4.6082036e-08 -1.5756519e-07 -6.401124e-08 8.3330321e-08 -19.202193 0 Loop time of 7.63954 on 1 procs for 1229 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2020496713 -19.2021933327 -19.2021933327 Force two-norm initial, final = 0.0671572 8.07491e-10 Force max component initial, final = 0.0654739 6.64251e-10 Final line search alpha, max atom move = 1 6.64251e-10 Iterations, force evaluations = 1229 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3937 | 7.3937 | 7.3937 | 0.0 | 96.78 Neigh | 0.013844 | 0.013844 | 0.013844 | 0.0 | 0.18 Comm | 0.058212 | 0.058212 | 0.058212 | 0.0 | 0.76 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.00 Modify | 0.0013311 | 0.0013311 | 0.0013311 | 0.0 | 0.02 Other | | 0.1722 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473554 -19.199864 -19.199864 3.0019996 -1.0238471 0.75958342 9.2702624 -19.199864 0 473600 -19.199914 -19.199914 -0.023240046 -0.026714336 -0.0099765527 -0.03302925 -19.199914 0 473700 -19.199916 -19.199916 -0.0038810022 -0.015136917 0.008310829 -0.0048169187 -19.199916 0 473800 -19.199916 -19.199916 -0.0019121582 -0.0047300463 -0.0045092783 0.0035028499 -19.199916 0 473900 -19.199916 -19.199916 -0.0045400058 0.0010759533 -0.0079103892 -0.0067855816 -19.199916 0 474000 -19.199916 -19.199916 -0.0041006405 -0.0056259018 -0.0017280434 -0.0049479764 -19.199916 0 474100 -19.199916 -19.199916 -0.00081465751 0.0010386252 -0.0025285035 -0.00095409424 -19.199916 0 474200 -19.199916 -19.199916 -0.0002058222 -0.00052999215 0.001430008 -0.0015174824 -19.199916 0 474276 -19.199916 -19.199916 -0.0001345939 -0.00011129975 -2.5573335e-05 -0.00026690862 -19.199916 0 Loop time of 4.54775 on 1 procs for 722 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1998637875 -19.1999160594 -19.1999160594 Force two-norm initial, final = 0.0400414 1.99937e-06 Force max component initial, final = 0.0390801 1.12519e-06 Final line search alpha, max atom move = 1 1.12519e-06 Iterations, force evaluations = 722 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3998 | 4.3998 | 4.3998 | 0.0 | 96.75 Neigh | 0.0094373 | 0.0094373 | 0.0094373 | 0.0 | 0.21 Comm | 0.034774 | 0.034774 | 0.034774 | 0.0 | 0.76 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.00 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.02 Other | | 0.1028 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474276 -19.199124 -19.199124 1.0908984 -0.28543084 0.34267367 3.2154524 -19.199124 0 474300 -19.199129 -19.199129 0.030577481 -0.058408177 0.12289666 0.027243956 -19.199129 0 474400 -19.19913 -19.19913 -0.00085584148 0.00033223291 -0.0022904285 -0.00060932888 -19.19913 0 474500 -19.19913 -19.19913 -0.0022248495 -0.0085869369 0.0050100447 -0.0030976562 -19.19913 0 474600 -19.19913 -19.19913 -3.8207946e-05 5.9994419e-05 -0.00010950565 -6.5112603e-05 -19.19913 0 474640 -19.19913 -19.19913 3.099298e-06 4.3676059e-06 3.257908e-06 1.67238e-06 -19.19913 0 Loop time of 2.24484 on 1 procs for 364 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1991235802 -19.1991299317 -19.1991299317 Force two-norm initial, final = 0.0138889 2.06782e-07 Force max component initial, final = 0.0135567 4.73167e-08 Final line search alpha, max atom move = 0.5 2.36583e-08 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1714 | 2.1714 | 2.1714 | 0.0 | 96.73 Neigh | 0.0047786 | 0.0047786 | 0.0047786 | 0.0 | 0.21 Comm | 0.017412 | 0.017412 | 0.017412 | 0.0 | 0.78 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.02 Other | | 0.05071 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474640 -19.199832 -19.199832 -0.9213167 0.3562736 -0.25855712 -2.8616666 -19.199832 0 474700 -19.199836 -19.199836 -0.026339416 -0.010796416 0.033734131 -0.10195596 -19.199836 0 474800 -19.199837 -19.199837 -0.004212149 0.0097322923 0.0032338871 -0.025602627 -19.199837 0 474900 -19.199837 -19.199837 -0.0088020941 -0.008422156 0.0041070091 -0.022091135 -19.199837 0 475000 -19.199837 -19.199837 -0.00027314481 0.00038962028 -0.00070479834 -0.00050425638 -19.199837 0 475100 -19.199837 -19.199837 -0.00014460532 -0.00018432661 -6.3382923e-05 -0.00018610643 -19.199837 0 475200 -19.199837 -19.199837 -0.00020992994 -0.00065891806 0.00024941483 -0.0002202866 -19.199837 0 475202 -19.199837 -19.199837 7.8649504e-05 0.00014953877 -3.3562831e-05 0.00011997257 -19.199837 0 Loop time of 3.44145 on 1 procs for 562 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1998316395 -19.1998365046 -19.1998365046 Force two-norm initial, final = 0.0123754 8.78252e-07 Force max component initial, final = 0.0120655 6.30471e-07 Final line search alpha, max atom move = 1 6.30471e-07 Iterations, force evaluations = 562 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3355 | 3.3355 | 3.3355 | 0.0 | 96.92 Neigh | 0.0016022 | 0.0016022 | 0.0016022 | 0.0 | 0.05 Comm | 0.026086 | 0.026086 | 0.026086 | 0.0 | 0.76 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.00 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.02 Other | | 0.07748 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475202 -19.201991 -19.201991 -2.6976154 1.0815715 -0.68204741 -8.4923702 -19.201991 0 475300 -19.202035 -19.202035 -0.21778726 0.0096579654 -0.22065964 -0.44236011 -19.202035 0 475400 -19.202037 -19.202037 -0.13714279 -0.30896921 0.0096376808 -0.11209684 -19.202037 0 475500 -19.202037 -19.202037 -0.074935139 -0.029890736 -0.033683846 -0.16123084 -19.202037 0 475600 -19.202038 -19.202038 -0.042924813 -0.13636942 -0.031091793 0.038686779 -19.202038 0 475700 -19.202038 -19.202038 0.0010708351 -0.00058431696 0.0081433233 -0.0043465011 -19.202038 0 475800 -19.202038 -19.202038 0.0051583795 -0.0022165409 0.0035664718 0.014125208 -19.202038 0 475900 -19.202038 -19.202038 -0.0047928132 -0.002553432 -0.0057608995 -0.0060641082 -19.202038 0 475946 -19.202038 -19.202038 -7.4648663e-06 0.00033124573 -0.00064351936 0.00028987903 -19.202038 0 Loop time of 4.73306 on 1 procs for 744 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2019912931 -19.2020376558 -19.2020376558 Force two-norm initial, final = 0.0367497 3.3392e-06 Force max component initial, final = 0.0358048 2.7129e-06 Final line search alpha, max atom move = 1 2.7129e-06 Iterations, force evaluations = 744 1485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5794 | 4.5794 | 4.5794 | 0.0 | 96.75 Neigh | 0.0093951 | 0.0093951 | 0.0093951 | 0.0 | 0.20 Comm | 0.036088 | 0.036088 | 0.036088 | 0.0 | 0.76 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.02 Other | | 0.1071 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475946 -19.20561 -19.20561 -4.6099397 1.6544639 -1.2629297 -14.221353 -19.20561 0 476000 -19.205737 -19.205737 -0.071927968 -0.059364877 -0.22995983 0.073540807 -19.205737 0 476100 -19.205741 -19.205741 0.014805038 -0.031448856 0.079599872 -0.0037359041 -19.205741 0 476200 -19.205741 -19.205741 -0.020965821 -0.023903158 -0.076100591 0.037106286 -19.205741 0 476300 -19.205741 -19.205741 -0.0019997938 -0.0030610219 -0.0026000008 -0.00033835861 -19.205741 0 476400 -19.205741 -19.205741 0.00037944793 0.00039517149 -7.807429e-05 0.0008212466 -19.205741 0 476500 -19.205741 -19.205741 -1.6830177e-05 3.2149753e-05 -6.3431361e-05 -1.9208923e-05 -19.205741 0 476600 -19.205741 -19.205741 -9.1732554e-06 -1.8818977e-05 -1.4187132e-07 -8.5589177e-06 -19.205741 0 476669 -19.205741 -19.205741 -2.9625146e-10 8.8836772e-08 -5.8936658e-08 -3.0788869e-08 -19.205741 0 Loop time of 4.45975 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2056103865 -19.2057410861 -19.2057410861 Force two-norm initial, final = 0.0614863 5.64591e-09 Force max component initial, final = 0.0599527 1.32082e-09 Final line search alpha, max atom move = 0.5 6.60411e-10 Iterations, force evaluations = 723 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3008 | 4.3008 | 4.3008 | 0.0 | 96.44 Neigh | 0.023203 | 0.023203 | 0.023203 | 0.0 | 0.52 Comm | 0.03474 | 0.03474 | 0.03474 | 0.0 | 0.78 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.02 Other | | 0.1001 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476669 -19.210708 -19.210708 -6.2820935 2.1555319 -1.5875277 -19.414285 -19.210708 0 476700 -19.210937 -19.210937 -0.79412731 -0.56250286 -0.91647677 -0.90340231 -19.210937 0 476800 -19.21096 -19.21096 0.16328788 0.091216572 0.16428006 0.23436701 -19.21096 0 476900 -19.21096 -19.21096 -0.0048139728 0.032681471 -0.028126732 -0.018996658 -19.21096 0 477000 -19.210961 -19.210961 -0.018152636 -0.029746994 -0.0086695077 -0.016041405 -19.210961 0 477100 -19.210961 -19.210961 -0.00031490737 -0.00033928635 -0.00045775059 -0.00014768516 -19.210961 0 477200 -19.210961 -19.210961 0.00013498738 -9.9438918e-05 0.00017095381 0.00033344724 -19.210961 0 477300 -19.210961 -19.210961 5.8182986e-08 2.4362038e-07 1.3642153e-07 -2.0549295e-07 -19.210961 0 477323 -19.210961 -19.210961 2.9688669e-06 5.3856747e-06 2.1513279e-06 1.3695982e-06 -19.210961 0 Loop time of 4.0893 on 1 procs for 654 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2107082782 -19.2109605793 -19.2109605793 Force two-norm initial, final = 0.0838637 2.51782e-08 Force max component initial, final = 0.0818302 2.26943e-08 Final line search alpha, max atom move = 1 2.26943e-08 Iterations, force evaluations = 654 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9353 | 3.9353 | 3.9353 | 0.0 | 96.23 Neigh | 0.030113 | 0.030113 | 0.030113 | 0.0 | 0.74 Comm | 0.03213 | 0.03213 | 0.03213 | 0.0 | 0.79 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.02 Other | | 0.09091 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477323 -19.217289 -19.217289 -8.1739473 2.4570951 -2.1037617 -24.875175 -19.217289 0 477400 -19.217692 -19.217692 0.067605907 0.27565182 0.26484537 -0.33767947 -19.217692 0 477500 -19.217702 -19.217702 -0.010605311 -0.021240005 0.041185947 -0.051761875 -19.217702 0 477600 -19.217702 -19.217702 0.01035356 0.084216606 -0.076901014 0.023745088 -19.217702 0 477700 -19.217702 -19.217702 0.019211216 0.015106969 0.016550915 0.025975764 -19.217702 0 477800 -19.217702 -19.217702 -0.0020229654 -0.0017861583 -0.0026582107 -0.0016245272 -19.217702 0 477900 -19.217702 -19.217702 0.00020326165 0.00012710964 0.00025023576 0.00023243956 -19.217702 0 478000 -19.217702 -19.217702 -6.281565e-06 1.4370927e-06 -4.2250434e-06 -1.6056744e-05 -19.217702 0 478100 -19.217702 -19.217702 3.1506053e-08 2.1741159e-07 -2.7383109e-07 1.5093766e-07 -19.217702 0 478200 -19.217702 -19.217702 1.0928179e-09 -1.9937869e-08 6.2256812e-09 1.6990642e-08 -19.217702 0 478300 -19.217702 -19.217702 5.7644419e-09 1.3647495e-08 -4.96964e-10 4.1427951e-09 -19.217702 0 478334 -19.217702 -19.217702 2.2038552e-09 8.0922241e-09 3.9541788e-09 -5.4348374e-09 -19.217702 0 Loop time of 6.42032 on 1 procs for 1011 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.217288901 -19.2177020231 -19.2177020231 Force two-norm initial, final = 0.107289 4.49929e-11 Force max component initial, final = 0.104823 3.40883e-11 Final line search alpha, max atom move = 1 3.40883e-11 Iterations, force evaluations = 1011 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1931 | 6.1931 | 6.1931 | 0.0 | 96.46 Neigh | 0.033044 | 0.033044 | 0.033044 | 0.0 | 0.51 Comm | 0.049624 | 0.049624 | 0.049624 | 0.0 | 0.77 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 0.02 Other | | 0.1432 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478334 -19.225324 -19.225324 -9.3772294 3.0358293 -2.3288372 -28.83868 -19.225324 0 478400 -19.225897 -19.225897 0.38738622 -1.5631625 0.68533048 2.0399907 -19.225897 0 478500 -19.22591 -19.22591 -0.021947877 0.3043327 0.038334559 -0.40851089 -19.22591 0 478600 -19.22591 -19.22591 0.079400528 -0.076938835 0.17716927 0.13797115 -19.22591 0 478700 -19.22591 -19.22591 -0.00049327736 0.00021134635 -0.00047499332 -0.0012161851 -19.22591 0 478800 -19.22591 -19.22591 -0.00090792789 -0.00074326719 -0.00039263449 -0.001587882 -19.22591 0 478900 -19.22591 -19.22591 -0.0014959108 -0.0015454697 -0.0019673133 -0.00097494947 -19.22591 0 479000 -19.22591 -19.22591 -0.00049432459 -0.00091804903 -0.00095676498 0.00039184023 -19.22591 0 479100 -19.22591 -19.22591 1.7477597e-05 7.4354174e-05 -3.3255576e-06 -1.8595827e-05 -19.22591 0 479200 -19.22591 -19.22591 8.5696828e-07 7.2776436e-07 1.4253719e-06 4.1776862e-07 -19.22591 0 479300 -19.22591 -19.22591 3.5739075e-07 1.7227363e-07 5.7140888e-07 3.2848975e-07 -19.22591 0 479305 -19.22591 -19.22591 -1.10589e-06 -4.7177011e-07 -1.4861289e-06 -1.3597709e-06 -19.22591 0 Loop time of 6.09768 on 1 procs for 971 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2253237275 -19.2259104876 -19.2259104876 Force two-norm initial, final = 0.124495 8.79461e-09 Force max component initial, final = 0.121487 6.25856e-09 Final line search alpha, max atom move = 1 6.25856e-09 Iterations, force evaluations = 971 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8637 | 5.8637 | 5.8637 | 0.0 | 96.16 Neigh | 0.046983 | 0.046983 | 0.046983 | 0.0 | 0.77 Comm | 0.048727 | 0.048727 | 0.048727 | 0.0 | 0.80 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0010931 | 0.0010931 | 0.0010931 | 0.0 | 0.02 Other | | 0.137 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479305 -19.234655 -19.234655 -10.667473 3.2640726 -2.7081193 -32.558371 -19.234655 0 479400 -19.2354 -19.2354 -0.10818953 -1.0588441 0.26795869 0.46631681 -19.2354 0 479500 -19.235417 -19.235417 -0.022385383 0.0032207331 -0.073794662 0.003417781 -19.235417 0 479600 -19.235417 -19.235417 -0.017071797 -0.041609334 0.013817568 -0.023423625 -19.235417 0 479700 -19.235417 -19.235417 0.044342862 0.030804338 0.014743945 0.087480303 -19.235417 0 479800 -19.235417 -19.235417 0.0033818397 0.0042604717 0.0071087721 -0.0012237247 -19.235417 0 479900 -19.235417 -19.235417 0.010130179 0.0055457159 0.0021491464 0.022695673 -19.235417 0 480000 -19.235417 -19.235417 0.0013559875 0.00072533603 0.0029240649 0.00041856163 -19.235417 0 480100 -19.235417 -19.235417 0.00011190949 0.00023750872 0.00024644808 -0.00014822833 -19.235417 0 480200 -19.235417 -19.235417 0.00093755658 0.0010822381 0.00069421131 0.0010362203 -19.235417 0 480300 -19.235417 -19.235417 0.00032890684 0.00010373446 0.00029525504 0.00058773103 -19.235417 0 480372 -19.235417 -19.235417 1.3410799e-05 2.8492783e-05 2.1970687e-05 -1.0231072e-05 -19.235417 0 Loop time of 6.69094 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2346548369 -19.2354171015 -19.2354171015 Force two-norm initial, final = 0.140499 4.80821e-07 Force max component initial, final = 0.137108 1.1993e-07 Final line search alpha, max atom move = 0.5 5.99649e-08 Iterations, force evaluations = 1067 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4403 | 6.4403 | 6.4403 | 0.0 | 96.25 Neigh | 0.045836 | 0.045836 | 0.045836 | 0.0 | 0.69 Comm | 0.053097 | 0.053097 | 0.053097 | 0.0 | 0.79 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0011663 | 0.0011663 | 0.0011663 | 0.0 | 0.02 Other | | 0.1502 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 50 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480372 -19.244971 -19.244971 -11.718465 3.2431707 -3.0005623 -35.398004 -19.244971 0 480400 -19.245751 -19.245751 -0.95447418 -0.68768384 -1.7882265 -0.38751217 -19.245751 0 480500 -19.245864 -19.245864 -0.33284887 -0.56885722 -0.49503509 0.065345709 -19.245864 0 480600 -19.245871 -19.245871 -0.10467038 -0.19611837 -0.0045855532 -0.11330721 -19.245871 0 480700 -19.245872 -19.245872 -0.089198203 0.027584145 -0.22845147 -0.066727286 -19.245872 0 480800 -19.245873 -19.245873 0.0036592017 -0.0013085461 0.0059198254 0.0063663258 -19.245873 0 480900 -19.245873 -19.245873 0.00038250699 0.00036123269 0.00029519742 0.00049109088 -19.245873 0 481000 -19.245873 -19.245873 0.00073933552 -0.0030489259 0.0033473646 0.0019195679 -19.245873 0 481100 -19.245873 -19.245873 8.9082247e-07 6.2968212e-05 0.00041423316 -0.00047452891 -19.245873 0 481200 -19.245873 -19.245873 6.1197339e-06 5.0792173e-06 1.1932163e-05 1.3478217e-06 -19.245873 0 481300 -19.245873 -19.245873 -1.2720007e-05 1.8938047e-06 -1.4935147e-05 -2.5118677e-05 -19.245873 0 481400 -19.245873 -19.245873 -1.0943581e-08 6.3945484e-08 -1.8122699e-08 -7.8653527e-08 -19.245873 0 481443 -19.245873 -19.245873 -7.8806527e-09 -1.7764786e-08 -1.5430764e-08 9.5535919e-09 -19.245873 0 Loop time of 6.81069 on 1 procs for 1071 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2449714829 -19.2458728081 -19.2458728081 Force two-norm initial, final = 0.15258 1.54334e-10 Force max component initial, final = 0.149007 7.47406e-11 Final line search alpha, max atom move = 0.5 3.73703e-11 Iterations, force evaluations = 1071 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.524 | 6.524 | 6.524 | 0.0 | 95.79 Neigh | 0.077991 | 0.077991 | 0.077991 | 0.0 | 1.15 Comm | 0.055947 | 0.055947 | 0.055947 | 0.0 | 0.82 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.001209 | 0.001209 | 0.001209 | 0.0 | 0.02 Other | | 0.1513 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 86 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481443 -19.255666 -19.255666 -12.016136 2.9354781 -3.5380799 -35.445805 -19.255666 0 481500 -19.256552 -19.256552 -0.31390754 -0.9667694 -0.59350845 0.61855522 -19.256552 0 481600 -19.25659 -19.25659 0.18894443 0.65985917 -0.42181497 0.32878909 -19.25659 0 481700 -19.256593 -19.256593 -0.0096330005 0.032581899 -0.10754126 0.046060358 -19.256593 0 481800 -19.256593 -19.256593 -0.034302106 -0.024860555 -0.024559106 -0.053486659 -19.256593 0 481900 -19.256593 -19.256593 -0.0019780364 -0.0024785545 -0.0037869674 0.0003314126 -19.256593 0 482000 -19.256593 -19.256593 0.0001092134 0.00027885495 0.00020239705 -0.00015361179 -19.256593 0 482100 -19.256593 -19.256593 -6.7513765e-07 -1.1170655e-06 -8.3911463e-07 -6.9232798e-08 -19.256593 0 482154 -19.256593 -19.256593 6.3054883e-09 -1.0354253e-07 3.5302856e-07 -2.3056957e-07 -19.256593 0 Loop time of 4.47677 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2556662759 -19.2565929235 -19.2565929235 Force two-norm initial, final = 0.152889 2.94255e-09 Force max component initial, final = 0.149145 1.48492e-09 Final line search alpha, max atom move = 0.5 7.4246e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.296 | 4.296 | 4.296 | 0.0 | 95.96 Neigh | 0.04402 | 0.04402 | 0.04402 | 0.0 | 0.98 Comm | 0.036393 | 0.036393 | 0.036393 | 0.0 | 0.81 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.02 Other | | 0.09935 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43514 ave 43514 max 43514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43514 Ave neighs/atom = 375.121 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482154 -19.265666 -19.265666 -10.72128 2.7852656 -3.0985045 -31.850601 -19.265666 0 482200 -19.266399 -19.266399 -2.5879634 -1.8985841 -4.4033347 -1.4619716 -19.266399 0 482300 -19.26643 -19.26643 -0.058015707 0.049825625 -0.1481677 -0.075705045 -19.26643 0 482400 -19.26643 -19.26643 0.0047366854 0.0354751 -0.030696446 0.0094314022 -19.26643 0 482500 -19.26643 -19.26643 0.023753547 -0.040452583 0.017492894 0.094220331 -19.26643 0 482600 -19.266431 -19.266431 0.011677807 0.031003999 -0.015502559 0.01953198 -19.266431 0 482700 -19.266431 -19.266431 0.0099327693 0.0040858634 0.017212978 0.0084994668 -19.266431 0 482800 -19.266431 -19.266431 -1.6918377e-06 5.6687742e-05 -0.00016791715 0.0001061539 -19.266431 0 482900 -19.266431 -19.266431 -4.0131061e-05 -8.3389405e-06 2.408729e-05 -0.00013614153 -19.266431 0 483000 -19.266431 -19.266431 9.5262848e-05 9.9228849e-05 0.0001130363 7.3523391e-05 -19.266431 0 483100 -19.266431 -19.266431 -4.0588995e-06 -4.6567333e-05 2.5579733e-05 8.8109014e-06 -19.266431 0 483117 -19.266431 -19.266431 -4.0021595e-06 -3.0142676e-05 3.8490129e-05 -2.0353932e-05 -19.266431 0 Loop time of 6.1229 on 1 procs for 963 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2656663732 -19.2664305234 -19.2664305234 Force two-norm initial, final = 0.13744 2.24821e-07 Force max component initial, final = 0.133961 1.61839e-07 Final line search alpha, max atom move = 1 1.61839e-07 Iterations, force evaluations = 963 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9033 | 5.9033 | 5.9033 | 0.0 | 96.41 Neigh | 0.03424 | 0.03424 | 0.03424 | 0.0 | 0.56 Comm | 0.047665 | 0.047665 | 0.047665 | 0.0 | 0.78 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.02 Other | | 0.1363 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43506 ave 43506 max 43506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43506 Ave neighs/atom = 375.052 Neighbor list builds = 37 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483117 -19.273386 -19.273386 -8.2986418 1.9534742 -2.47519 -24.374209 -19.273386 0 483200 -19.273815 -19.273815 -0.44945743 -0.48609359 0.55618446 -1.4184631 -19.273815 0 483300 -19.273821 -19.273821 -0.038751972 0.0075114417 0.0041962171 -0.12796357 -19.273821 0 483400 -19.273821 -19.273821 -0.18867904 -0.16838088 -0.15949647 -0.23815976 -19.273821 0 483500 -19.273821 -19.273821 7.1549741e-05 -0.0017825235 -0.0027361577 0.0047333304 -19.273821 0 483600 -19.273821 -19.273821 -0.002279962 -0.0030333629 -0.0061767257 0.0023702026 -19.273821 0 483700 -19.273821 -19.273821 -0.00031529094 -0.0036250529 0.0025134979 0.00016568227 -19.273821 0 483800 -19.273821 -19.273821 -0.00027006745 -0.00098839363 -5.1907298e-05 0.00023009858 -19.273821 0 483826 -19.273821 -19.273821 5.5359351e-07 2.5435434e-05 -2.5534898e-05 1.7602447e-06 -19.273821 0 Loop time of 4.43155 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2733861466 -19.2738210033 -19.2738210033 Force two-norm initial, final = 0.105107 8.22242e-07 Force max component initial, final = 0.102478 1.7024e-07 Final line search alpha, max atom move = 0.5 8.51199e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2588 | 4.2588 | 4.2588 | 0.0 | 96.10 Neigh | 0.038418 | 0.038418 | 0.038418 | 0.0 | 0.87 Comm | 0.035227 | 0.035227 | 0.035227 | 0.0 | 0.79 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.00 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.02 Other | | 0.0982 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 41 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483826 -19.277033 -19.277033 -3.7537668 1.0805844 -1.3142605 -11.027624 -19.277033 0 483900 -19.27712 -19.27712 0.0058271688 -0.08010175 -0.090689527 0.18827278 -19.27712 0 484000 -19.27712 -19.27712 0.00038036986 -0.066481684 0.065731233 0.0018915604 -19.27712 0 484100 -19.27712 -19.27712 -0.061400251 -0.076755935 0.025509577 -0.13295439 -19.27712 0 484200 -19.277121 -19.277121 0.023468127 0.035702001 0.11520774 -0.080505364 -19.277121 0 484300 -19.277121 -19.277121 -0.00024673227 0.0043656482 -0.0024518757 -0.0026539693 -19.277121 0 484400 -19.277121 -19.277121 0.0011147124 0.00061411513 0.00093491674 0.0017951055 -19.277121 0 484500 -19.277121 -19.277121 -0.0015672283 -0.0014007496 -0.0027606856 -0.0005402496 -19.277121 0 484600 -19.277121 -19.277121 0.0013001295 1.9616143e-05 -0.00078653948 0.0046673118 -19.277121 0 484700 -19.277121 -19.277121 0.0001276532 -2.4537351e-05 -0.000110292 0.00051778897 -19.277121 0 484800 -19.277121 -19.277121 -2.7928148e-07 -9.8697166e-07 -8.6043395e-07 1.0095612e-06 -19.277121 0 484893 -19.277121 -19.277121 -7.4036421e-08 -1.3283255e-08 -9.9180509e-09 -1.9890796e-07 -19.277121 0 Loop time of 6.61721 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2770325222 -19.2771209193 -19.2771209193 Force two-norm initial, final = 0.0477328 1.3247e-09 Force max component initial, final = 0.0463518 8.36086e-10 Final line search alpha, max atom move = 0.5 4.18043e-10 Iterations, force evaluations = 1067 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4064 | 6.4064 | 6.4064 | 0.0 | 96.81 Neigh | 0.011821 | 0.011821 | 0.011821 | 0.0 | 0.18 Comm | 0.049887 | 0.049887 | 0.049887 | 0.0 | 0.75 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.00 Modify | 0.0012763 | 0.0012763 | 0.0012763 | 0.0 | 0.02 Other | | 0.1476 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 13 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484893 -19.275415 -19.275415 2.0554101 0.10502103 0.27285074 5.7883586 -19.275415 0 484900 -19.275431 -19.275431 0.26480262 0.39624093 0.57720816 -0.17904123 -19.275431 0 485000 -19.275438 -19.275438 0.015638841 -0.073887258 -0.0046761961 0.12547998 -19.275438 0 485100 -19.275438 -19.275438 0.0062032808 0.010763302 0.00057022043 0.0072763195 -19.275438 0 485200 -19.275438 -19.275438 0.00011055129 -0.0011133016 0.00257351 -0.0011285546 -19.275438 0 485300 -19.275438 -19.275438 -2.0951413e-05 5.6873936e-05 -7.4009905e-05 -4.5718269e-05 -19.275438 0 485344 -19.275438 -19.275438 -2.1249052e-06 -1.4893638e-05 -1.8018677e-06 1.032079e-05 -19.275438 0 Loop time of 2.79601 on 1 procs for 451 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2754151627 -19.2754380253 -19.2754380253 Force two-norm initial, final = 0.0247934 1.16234e-07 Force max component initial, final = 0.024327 6.25994e-08 Final line search alpha, max atom move = 1 6.25994e-08 Iterations, force evaluations = 451 901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7074 | 2.7074 | 2.7074 | 0.0 | 96.83 Neigh | 0.0051298 | 0.0051298 | 0.0051298 | 0.0 | 0.18 Comm | 0.020938 | 0.020938 | 0.020938 | 0.0 | 0.75 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.00 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.02 Other | | 0.06191 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485344 -19.268856 -19.268856 7.6607448 -1.1960912 1.7666138 22.411712 -19.268856 0 485400 -19.269172 -19.269172 0.036666549 0.14366118 0.063307403 -0.096968938 -19.269172 0 485500 -19.269185 -19.269185 0.0039811929 -0.092097742 0.02688572 0.077155601 -19.269185 0 485600 -19.269185 -19.269185 -0.0019091015 0.0029594462 0.016818471 -0.025505222 -19.269185 0 485700 -19.269185 -19.269185 -0.0018283174 0.062214126 -0.062803374 -0.0048957041 -19.269185 0 485800 -19.269185 -19.269185 -1.4489888e-05 -0.00013017918 3.440871e-05 5.230081e-05 -19.269185 0 485805 -19.269185 -19.269185 3.613367e-05 -3.7098298e-05 0.00018993097 -4.4431658e-05 -19.269185 0 Loop time of 2.90258 on 1 procs for 461 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2688558969 -19.2691848136 -19.2691848136 Force two-norm initial, final = 0.0963246 1.56548e-06 Force max component initial, final = 0.0941966 7.98424e-07 Final line search alpha, max atom move = 1 7.98424e-07 Iterations, force evaluations = 461 921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7909 | 2.7909 | 2.7909 | 0.0 | 96.15 Neigh | 0.02316 | 0.02316 | 0.02316 | 0.0 | 0.80 Comm | 0.023117 | 0.023117 | 0.023117 | 0.0 | 0.80 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.00 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.02 Other | | 0.06473 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485805 -19.259055 -19.259055 11.863222 -2.5029347 2.9496324 35.142969 -19.259055 0 485900 -19.259785 -19.259785 -0.40778041 -1.0487134 -0.31686252 0.14223469 -19.259785 0 486000 -19.259816 -19.259816 0.26295899 0.17830693 0.33951343 0.27105662 -19.259816 0 486100 -19.259818 -19.259818 -0.10731059 -0.018139383 -0.15504549 -0.1487469 -19.259818 0 486200 -19.25982 -19.25982 -0.17684181 0.06982269 -0.27686206 -0.32348606 -19.25982 0 486300 -19.25982 -19.25982 -0.0098064333 0.0045343801 -0.0067379474 -0.027215733 -19.25982 0 486400 -19.25982 -19.25982 -0.029452672 -0.032413702 -0.060294719 0.0043504052 -19.25982 0 486500 -19.25982 -19.25982 -0.0010282041 -0.0024120682 -0.00014631489 -0.00052622936 -19.25982 0 486600 -19.25982 -19.25982 4.2445393e-05 -0.00013027574 -2.5502435e-05 0.00028311436 -19.25982 0 486700 -19.25982 -19.25982 0.00021796547 0.00019666254 0.00017658849 0.00028064539 -19.25982 0 486800 -19.25982 -19.25982 2.0012462e-06 2.3247075e-06 1.9626563e-06 1.7163749e-06 -19.25982 0 486900 -19.25982 -19.25982 1.9406618e-06 3.4348595e-06 2.6156135e-06 -2.2848756e-07 -19.25982 0 487000 -19.25982 -19.25982 5.7664507e-08 8.1638775e-08 8.6565053e-08 4.7896946e-09 -19.25982 0 487069 -19.25982 -19.25982 -6.9375563e-09 -7.2352973e-11 7.7024913e-09 -2.8442807e-08 -19.25982 0 Loop time of 7.88809 on 1 procs for 1264 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2590553436 -19.259819793 -19.259819793 Force two-norm initial, final = 0.151238 1.2453e-10 Force max component initial, final = 0.147739 1.19563e-10 Final line search alpha, max atom move = 1 1.19563e-10 Iterations, force evaluations = 1264 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6105 | 7.6105 | 7.6105 | 0.0 | 96.48 Neigh | 0.037956 | 0.037956 | 0.037956 | 0.0 | 0.48 Comm | 0.06153 | 0.06153 | 0.06153 | 0.0 | 0.78 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0013738 | 0.0013738 | 0.0013738 | 0.0 | 0.02 Other | | 0.1765 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487069 -19.247973 -19.247973 14.078535 -3.0115125 3.4607795 41.786339 -19.247973 0 487100 -19.24891 -19.24891 0.8539148 -0.40494554 0.57761421 2.3890757 -19.24891 0 487200 -19.249014 -19.249014 -0.14767034 -0.76187954 0.45484708 -0.13597855 -19.249014 0 487300 -19.249018 -19.249018 0.12503612 0.12355486 -0.015133063 0.26668655 -19.249018 0 487400 -19.249019 -19.249019 0.019483618 -0.071393283 0.31542795 -0.18558381 -19.249019 0 487500 -19.249019 -19.249019 0.00098760802 -0.0022179669 0.0018924849 0.0032883061 -19.249019 0 487600 -19.249019 -19.249019 0.00060245477 0.00077495172 -0.00092953427 0.0019619469 -19.249019 0 487700 -19.249019 -19.249019 0.00071016846 0.00070411773 0.0011819199 0.00024446777 -19.249019 0 487800 -19.249019 -19.249019 -0.0038046607 0.00029548824 -0.0048285842 -0.0068808862 -19.249019 0 487900 -19.249019 -19.249019 -2.7570507e-05 -1.911416e-05 -2.6769404e-05 -3.6827957e-05 -19.249019 0 487980 -19.249019 -19.249019 8.218198e-05 0.00014437753 0.00010677971 -4.6113004e-06 -19.249019 0 Loop time of 5.79222 on 1 procs for 911 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2479730471 -19.2490189513 -19.2490189513 Force two-norm initial, final = 0.179836 7.57189e-07 Force max component initial, final = 0.175728 6.075e-07 Final line search alpha, max atom move = 1 6.075e-07 Iterations, force evaluations = 911 1821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5721 | 5.5721 | 5.5721 | 0.0 | 96.20 Neigh | 0.042777 | 0.042777 | 0.042777 | 0.0 | 0.74 Comm | 0.04593 | 0.04593 | 0.04593 | 0.0 | 0.79 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.02 Other | | 0.1302 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 45 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487980 -19.237004 -19.237004 14.316869 -3.7590754 3.6207052 43.088978 -19.237004 0 488000 -19.237935 -19.237935 -1.1840316 0.77973491 -0.44069612 -3.8911335 -19.237935 0 488100 -19.238093 -19.238093 0.034808172 0.27327991 -0.21806801 0.049212617 -19.238093 0 488200 -19.238096 -19.238096 -0.043440511 -0.085387512 0.1713551 -0.21628912 -19.238096 0 488300 -19.238096 -19.238096 -0.13173402 -0.20989577 -0.14599005 -0.039316232 -19.238096 0 488400 -19.238097 -19.238097 -0.054190058 -0.074528592 -0.12140085 0.033359264 -19.238097 0 488500 -19.238097 -19.238097 -0.0011808297 -0.0038099132 0.00063969401 -0.00037226978 -19.238097 0 488600 -19.238097 -19.238097 8.2063692e-05 -1.7874858e-05 0.00015499772 0.00010906821 -19.238097 0 488659 -19.238097 -19.238097 -8.9052686e-06 -3.9633486e-05 2.4884045e-05 -1.1966365e-05 -19.238097 0 Loop time of 4.24054 on 1 procs for 679 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2370044645 -19.2380974536 -19.2380974536 Force two-norm initial, final = 0.185696 2.10013e-07 Force max component initial, final = 0.181282 1.66836e-07 Final line search alpha, max atom move = 1 1.66836e-07 Iterations, force evaluations = 679 1357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0776 | 4.0776 | 4.0776 | 0.0 | 96.16 Neigh | 0.03295 | 0.03295 | 0.03295 | 0.0 | 0.78 Comm | 0.033783 | 0.033783 | 0.033783 | 0.0 | 0.80 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.02 Other | | 0.09536 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488659 -19.226946 -19.226946 13.560449 -3.8267027 3.2769465 41.231104 -19.226946 0 488700 -19.227854 -19.227854 -0.12123562 0.21393985 -0.23724316 -0.34040354 -19.227854 0 488800 -19.227923 -19.227923 -0.055104784 -0.23393722 -0.13399814 0.20262101 -19.227923 0 488900 -19.227923 -19.227923 0.030404757 -0.0047462549 -0.010111209 0.10607174 -19.227923 0 489000 -19.227924 -19.227924 0.070427068 0.043977083 0.30008962 -0.1327855 -19.227924 0 489100 -19.227925 -19.227925 -0.028728554 0.005352532 -0.043315757 -0.048222436 -19.227925 0 489200 -19.227925 -19.227925 -0.0061253514 -0.01439491 0.0051306478 -0.0091117923 -19.227925 0 489300 -19.227925 -19.227925 -0.0078677671 0.0015705952 -0.002624037 -0.02254986 -19.227925 0 489400 -19.227925 -19.227925 -0.00025505643 -0.00034262404 0.00037069689 -0.00079324213 -19.227925 0 489500 -19.227925 -19.227925 -0.00034306917 -0.00065185971 -0.00038195038 4.6025879e-06 -19.227925 0 489554 -19.227925 -19.227925 0.0001018913 -4.4141879e-05 0.00018963937 0.00016017641 -19.227925 0 Loop time of 5.59862 on 1 procs for 895 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2269460751 -19.2279247899 -19.2279247899 Force two-norm initial, final = 0.177671 1.06254e-06 Force max component initial, final = 0.173541 7.98487e-07 Final line search alpha, max atom move = 1 7.98487e-07 Iterations, force evaluations = 895 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3816 | 5.3816 | 5.3816 | 0.0 | 96.12 Neigh | 0.045447 | 0.045447 | 0.045447 | 0.0 | 0.81 Comm | 0.044918 | 0.044918 | 0.044918 | 0.0 | 0.80 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.02 Other | | 0.1255 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489554 -19.218192 -19.218192 11.804796 -3.747577 2.8679222 36.294043 -19.218192 0 489600 -19.218928 -19.218928 -0.18913782 -0.39727315 3.8119061 -3.9820464 -19.218928 0 489700 -19.21896 -19.21896 -0.088509498 -0.1607738 -0.08935013 -0.015404566 -19.21896 0 489800 -19.218961 -19.218961 0.074749746 0.09587678 0.056493649 0.07187881 -19.218961 0 489900 -19.218962 -19.218962 -0.0020303931 0.049078698 -0.017781256 -0.037388622 -19.218962 0 490000 -19.218962 -19.218962 4.873124e-05 -4.388038e-05 -9.0076527e-06 0.00019908175 -19.218962 0 490100 -19.218962 -19.218962 -0.00036004392 0.00048168048 -0.0010297008 -0.00053211145 -19.218962 0 490146 -19.218962 -19.218962 3.3571068e-06 1.563492e-06 1.9570109e-06 6.5508175e-06 -19.218962 0 Loop time of 3.64256 on 1 procs for 592 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2181917301 -19.2189621856 -19.2189621856 Force two-norm initial, final = 0.156612 4.49743e-08 Force max component initial, final = 0.152826 2.75834e-08 Final line search alpha, max atom move = 0.5 1.37917e-08 Iterations, force evaluations = 592 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5021 | 3.5021 | 3.5021 | 0.0 | 96.14 Neigh | 0.029503 | 0.029503 | 0.029503 | 0.0 | 0.81 Comm | 0.028989 | 0.028989 | 0.028989 | 0.0 | 0.80 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.02 Other | | 0.08119 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490146 -19.21087 -19.21087 10.021373 -3.2120679 2.39584 30.880346 -19.21087 0 490200 -19.211408 -19.211408 0.83546255 0.25007503 0.99301792 1.2632947 -19.211408 0 490300 -19.211427 -19.211427 0.0022348348 -0.0053730583 -0.0010816226 0.013159185 -19.211427 0 490400 -19.211427 -19.211427 0.038154046 0.095517791 0.037565322 -0.018620975 -19.211427 0 490500 -19.211427 -19.211427 -1.1081852e-05 -2.1452882e-05 1.0957736e-05 -2.2750412e-05 -19.211427 0 490600 -19.211427 -19.211427 -0.0005147747 -0.0005858602 -0.0010820428 0.00012357891 -19.211427 0 490700 -19.211427 -19.211427 -6.8160276e-05 -0.0006301808 -0.0010405944 0.0014662944 -19.211427 0 490800 -19.211427 -19.211427 -9.6751526e-05 4.042731e-05 -0.00022741182 -0.00010327006 -19.211427 0 490852 -19.211427 -19.211427 2.9930531e-08 2.4457264e-07 -1.0795008e-07 -4.6830969e-08 -19.211427 0 Loop time of 4.47629 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2108698229 -19.2114271165 -19.2114271165 Force two-norm initial, final = 0.13324 1.56397e-07 Force max component initial, final = 0.130081 2.52292e-08 Final line search alpha, max atom move = 0.5 1.26146e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3083 | 4.3083 | 4.3083 | 0.0 | 96.25 Neigh | 0.032696 | 0.032696 | 0.032696 | 0.0 | 0.73 Comm | 0.035032 | 0.035032 | 0.035032 | 0.0 | 0.78 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.00 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.02 Other | | 0.0993 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490852 -19.20504 -19.20504 7.9907563 -2.6520339 1.8600845 24.764218 -19.20504 0 490900 -19.205376 -19.205376 -0.2337508 -0.18663085 -0.3184869 -0.19613466 -19.205376 0 491000 -19.205401 -19.205401 0.01367387 0.16314393 -0.16657293 0.044450601 -19.205401 0 491100 -19.205401 -19.205401 -0.012327033 -0.012052989 -0.015854247 -0.0090738638 -19.205401 0 491200 -19.205401 -19.205401 0.022048351 0.015015141 0.018665429 0.032464482 -19.205401 0 491300 -19.205401 -19.205401 0.00015144639 -0.00022364906 0.0022781227 -0.0016001344 -19.205401 0 491338 -19.205401 -19.205401 1.2689028e-05 8.6323563e-06 2.9182652e-05 2.5207442e-07 -19.205401 0 Loop time of 3.11218 on 1 procs for 486 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2050399239 -19.2054010869 -19.2054010869 Force two-norm initial, final = 0.106872 2.87585e-07 Force max component initial, final = 0.104353 1.23002e-07 Final line search alpha, max atom move = 1 1.23002e-07 Iterations, force evaluations = 486 969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9888 | 2.9888 | 2.9888 | 0.0 | 96.04 Neigh | 0.028789 | 0.028789 | 0.028789 | 0.0 | 0.93 Comm | 0.024873 | 0.024873 | 0.024873 | 0.0 | 0.80 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.00 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.02 Other | | 0.06906 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491338 -19.200687 -19.200687 5.9459624 -2.0607123 1.3930583 18.505541 -19.200687 0 491400 -19.200887 -19.200887 -0.010088088 0.0066691456 -0.00095643311 -0.035976976 -19.200887 0 491500 -19.200891 -19.200891 -0.043993329 -0.068194813 -0.069267148 0.0054819755 -19.200891 0 491600 -19.200891 -19.200891 -0.03727105 -0.02751802 -0.027030783 -0.057264348 -19.200891 0 491700 -19.200891 -19.200891 -0.013245216 -0.0076594965 -0.017794717 -0.014281436 -19.200891 0 491785 -19.200891 -19.200891 0.00039821499 0.00034990506 0.00036200702 0.00048273291 -19.200891 0 Loop time of 2.86692 on 1 procs for 447 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2006873517 -19.2008914221 -19.2008914221 Force two-norm initial, final = 0.0799039 3.90182e-06 Force max component initial, final = 0.0780009 2.03471e-06 Final line search alpha, max atom move = 1 2.03471e-06 Iterations, force evaluations = 447 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.757 | 2.757 | 2.757 | 0.0 | 96.16 Neigh | 0.02343 | 0.02343 | 0.02343 | 0.0 | 0.82 Comm | 0.022615 | 0.022615 | 0.022615 | 0.0 | 0.79 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.02 Other | | 0.06327 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491785 -19.1978 -19.1978 3.92944 -1.5484055 0.96406887 12.372657 -19.1978 0 491800 -19.197877 -19.197877 0.48715475 2.248514 -1.5936504 0.80660064 -19.197877 0 491900 -19.197889 -19.197889 0.1347335 0.12742845 0.26533698 0.011435076 -19.197889 0 492000 -19.19789 -19.19789 0.025459714 0.036942451 0.073165458 -0.033728766 -19.19789 0 492100 -19.19789 -19.19789 0.042535531 -0.026336507 0.12906294 0.024880159 -19.19789 0 492200 -19.197891 -19.197891 0.011244086 -0.043584574 0.0048326705 0.072484161 -19.197891 0 492300 -19.197891 -19.197891 -0.014559592 -0.0021019888 -0.028023021 -0.013553766 -19.197891 0 492400 -19.197891 -19.197891 0.0013402502 0.00067445606 0.0023930993 0.00095319512 -19.197891 0 492500 -19.197891 -19.197891 0.00036870478 0.00040892546 0.00060396068 9.322818e-05 -19.197891 0 492537 -19.197891 -19.197891 -8.7095437e-05 -0.00010501803 -0.00012177785 -3.449043e-05 -19.197891 0 Loop time of 4.6854 on 1 procs for 752 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1978000608 -19.1978914566 -19.1978914566 Force two-norm initial, final = 0.0535061 8.14635e-07 Force max component initial, final = 0.0521618 5.13468e-07 Final line search alpha, max atom move = 1 5.13468e-07 Iterations, force evaluations = 752 1503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5289 | 4.5289 | 4.5289 | 0.0 | 96.66 Neigh | 0.014025 | 0.014025 | 0.014025 | 0.0 | 0.30 Comm | 0.036237 | 0.036237 | 0.036237 | 0.0 | 0.77 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.02 Other | | 0.1053 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492537 -19.196359 -19.196359 2.0366501 -0.54263804 0.46439515 6.1881932 -19.196359 0 492600 -19.196382 -19.196382 0.06126593 0.037686685 0.10031517 0.045795935 -19.196382 0 492700 -19.196383 -19.196383 0.015092004 0.016844045 0.019258358 0.0091736085 -19.196383 0 492800 -19.196383 -19.196383 0.00077050453 0.00020038875 0.00080941156 0.0013017133 -19.196383 0 492900 -19.196383 -19.196383 0.00085107377 0.0022706601 0.002724585 -0.0024420238 -19.196383 0 493000 -19.196383 -19.196383 -0.00038217995 -0.00049544839 -0.0010450457 0.00039395424 -19.196383 0 493100 -19.196383 -19.196383 5.5133221e-05 0.00025327869 -0.00035261216 0.00026473313 -19.196383 0 493145 -19.196383 -19.196383 -0.0010967372 -0.001222005 -0.0028696298 0.00080142329 -19.196383 0 Loop time of 3.73268 on 1 procs for 608 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1963592959 -19.1963826636 -19.1963826636 Force two-norm initial, final = 0.0266577 1.36555e-05 Force max component initial, final = 0.0260924 1.21006e-05 Final line search alpha, max atom move = 1 1.21006e-05 Iterations, force evaluations = 608 1215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6123 | 3.6123 | 3.6123 | 0.0 | 96.77 Neigh | 0.0061243 | 0.0061243 | 0.0061243 | 0.0 | 0.16 Comm | 0.029016 | 0.029016 | 0.029016 | 0.0 | 0.78 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.02 Other | | 0.08441 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493145 -19.196348 -19.196348 0.050016538 -0.021932601 0.068954639 0.10302758 -19.196348 0 493200 -19.196348 -19.196348 0.0014307741 -4.8469683e-05 0.00069817222 0.0036426199 -19.196348 0 493300 -19.196348 -19.196348 0.0015440269 0.0036738563 0.0023847537 -0.0014265294 -19.196348 0 493400 -19.196348 -19.196348 -4.7895917e-05 -5.7661323e-05 -5.5209876e-05 -3.0816553e-05 -19.196348 0 493412 -19.196348 -19.196348 -4.0462727e-05 -0.00023079656 -0.00012773053 0.00023713891 -19.196348 0 Loop time of 1.62061 on 1 procs for 267 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1963484723 -19.1963484878 -19.1963484878 Force two-norm initial, final = 0.000544614 1.50119e-06 Force max component initial, final = 0.000434447 9.99969e-07 Final line search alpha, max atom move = 1 9.99969e-07 Iterations, force evaluations = 267 533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5709 | 1.5709 | 1.5709 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012344 | 0.012344 | 0.012344 | 0.0 | 0.76 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.00 Modify | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.02 Other | | 0.03699 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493412 -19.197778 -19.197778 -1.7773913 0.76319731 -0.42709684 -5.6682744 -19.197778 0 493500 -19.197798 -19.197798 -0.019134538 -0.040744289 0.037197949 -0.053857274 -19.197798 0 493600 -19.197798 -19.197798 0.0063976735 -0.010038286 0.016619637 0.012611669 -19.197798 0 493700 -19.197798 -19.197798 0.018750712 0.0043181009 0.018456965 0.03347707 -19.197798 0 493800 -19.197798 -19.197798 -0.005942947 0.011843104 -0.019940342 -0.0097316035 -19.197798 0 493900 -19.197798 -19.197798 0.0061876574 0.0067524391 0.0062469844 0.0055635488 -19.197798 0 494000 -19.197798 -19.197798 0.00063238111 0.002661629 -0.00039251216 -0.00037197356 -19.197798 0 494100 -19.197798 -19.197798 -0.00025271083 -0.00025245828 -0.00022976038 -0.00027591384 -19.197798 0 494118 -19.197798 -19.197798 -1.2321788e-06 -1.0807909e-06 -1.7061273e-06 -9.0961821e-07 -19.197798 0 Loop time of 4.28415 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1977776423 -19.1977979378 -19.1977979378 Force two-norm initial, final = 0.0245403 3.0813e-07 Force max component initial, final = 0.023902 5.49237e-08 Final line search alpha, max atom move = 0.5 2.74619e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1468 | 4.1468 | 4.1468 | 0.0 | 96.79 Neigh | 0.0069668 | 0.0069668 | 0.0069668 | 0.0 | 0.16 Comm | 0.032875 | 0.032875 | 0.032875 | 0.0 | 0.77 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.02 Other | | 0.09655 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494118 -19.200646 -19.200646 -3.5916648 1.363963 -0.83048632 -11.308471 -19.200646 0 494200 -19.200724 -19.200724 -0.61160801 -0.39511189 -1.0706641 -0.36904803 -19.200724 0 494300 -19.200727 -19.200727 0.028041768 0.27592452 -0.31888444 0.12708522 -19.200727 0 494400 -19.200728 -19.200728 0.063773101 0.19680809 0.1326484 -0.13813719 -19.200728 0 494500 -19.200729 -19.200729 -0.043088856 -0.11720892 -0.15934676 0.14728912 -19.200729 0 494600 -19.200729 -19.200729 0.0022947143 0.00022246127 0.0012147763 0.0054469053 -19.200729 0 494700 -19.200729 -19.200729 0.0045801669 0.0070517803 0.0039785287 0.0027101917 -19.200729 0 494800 -19.200729 -19.200729 -0.00070315133 0.0015032573 0.0033642596 -0.0069769709 -19.200729 0 494900 -19.200729 -19.200729 7.9671375e-05 0.00022660616 0.00096786474 -0.00095545678 -19.200729 0 495000 -19.200729 -19.200729 -0.00031973227 -0.00037235593 -5.882763e-05 -0.00052801326 -19.200729 0 495100 -19.200729 -19.200729 -7.6011847e-05 -0.00015566095 -0.00011122935 3.8854755e-05 -19.200729 0 495143 -19.200729 -19.200729 0.00014336928 0.00016588204 0.00021774384 4.6481944e-05 -19.200729 0 Loop time of 6.50945 on 1 procs for 1025 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2006460043 -19.200728812 -19.200728812 Force two-norm initial, final = 0.0488748 1.17233e-06 Force max component initial, final = 0.0476825 9.18008e-07 Final line search alpha, max atom move = 1 9.18008e-07 Iterations, force evaluations = 1025 2049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3016 | 6.3016 | 6.3016 | 0.0 | 96.81 Neigh | 0.011956 | 0.011956 | 0.011956 | 0.0 | 0.18 Comm | 0.048823 | 0.048823 | 0.048823 | 0.0 | 0.75 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0011232 | 0.0011232 | 0.0011232 | 0.0 | 0.02 Other | | 0.1457 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495143 -19.204971 -19.204971 -5.4712233 1.8010265 -1.3254668 -16.889229 -19.204971 0 495200 -19.205153 -19.205153 -0.035745712 -0.1040559 0.018212327 -0.021393562 -19.205153 0 495300 -19.205159 -19.205159 -0.025323562 -0.1812307 -0.00028700895 0.10554702 -19.205159 0 495400 -19.205159 -19.205159 0.013206588 0.053488483 0.010623953 -0.024492672 -19.205159 0 495500 -19.205159 -19.205159 0.015774685 0.0015827504 -0.007665488 0.053406793 -19.205159 0 495600 -19.205159 -19.205159 0.00061210296 -0.00029948569 0.0009863429 0.0011494517 -19.205159 0 495659 -19.205159 -19.205159 0.00065951464 0.0010643085 0.0015504715 -0.00063623608 -19.205159 0 Loop time of 3.28471 on 1 procs for 516 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2049714198 -19.2051588904 -19.2051588904 Force two-norm initial, final = 0.0728979 8.47248e-06 Force max component initial, final = 0.0712041 6.53547e-06 Final line search alpha, max atom move = 1 6.53547e-06 Iterations, force evaluations = 516 1031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1644 | 3.1644 | 3.1644 | 0.0 | 96.34 Neigh | 0.021293 | 0.021293 | 0.021293 | 0.0 | 0.65 Comm | 0.025639 | 0.025639 | 0.025639 | 0.0 | 0.78 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.02 Other | | 0.07266 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495659 -19.210781 -19.210781 -7.1116169 2.2975673 -1.6182223 -22.014196 -19.210781 0 495700 -19.211089 -19.211089 0.81498064 0.6873524 1.2964237 0.46116584 -19.211089 0 495800 -19.211101 -19.211101 -0.73129896 -1.0941299 -0.76190686 -0.33786013 -19.211101 0 495900 -19.211106 -19.211106 -0.060132667 -0.22877931 -0.0075053252 0.055886637 -19.211106 0 496000 -19.211108 -19.211108 -0.13544742 -0.041676946 -0.26374323 -0.10092208 -19.211108 0 496100 -19.211109 -19.211109 -0.018141723 -0.023728412 -0.010383901 -0.020312855 -19.211109 0 496200 -19.211109 -19.211109 -0.00032791255 -0.00011641195 -0.00031074062 -0.00055658507 -19.211109 0 496300 -19.211109 -19.211109 -0.00091757746 -0.0006751156 0.00066629309 -0.0027439099 -19.211109 0 496368 -19.211109 -19.211109 2.6946213e-07 3.3522529e-06 6.672663e-06 -9.2165295e-06 -19.211109 0 Loop time of 4.39125 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.21078149 -19.2111085764 -19.2111085764 Force two-norm initial, final = 0.0949725 2.4109e-07 Force max component initial, final = 0.0927912 5.24654e-08 Final line search alpha, max atom move = 0.5 2.62327e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.214 | 4.214 | 4.214 | 0.0 | 95.96 Neigh | 0.042647 | 0.042647 | 0.042647 | 0.0 | 0.97 Comm | 0.035645 | 0.035645 | 0.035645 | 0.0 | 0.81 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.00 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.02 Other | | 0.09797 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496368 -19.218069 -19.218069 -8.9603898 2.5807594 -2.1470706 -27.314858 -19.218069 0 496400 -19.218532 -19.218532 -0.54506807 -0.52790152 -0.43053903 -0.67676367 -19.218532 0 496500 -19.21857 -19.21857 0.012546138 -0.16199062 0.014209177 0.18541986 -19.21857 0 496600 -19.218571 -19.218571 0.050164816 0.011794342 0.00054814628 0.13815196 -19.218571 0 496700 -19.218571 -19.218571 0.0048309631 -0.056162396 -0.05563901 0.1262943 -19.218571 0 496800 -19.218572 -19.218572 -0.0022332815 -0.002688025 -0.0019488654 -0.0020629542 -19.218572 0 496900 -19.218572 -19.218572 0.0015281164 0.00064805933 -0.0075871882 0.011523478 -19.218572 0 497000 -19.218572 -19.218572 -4.6077832e-05 5.9220223e-06 -1.4445004e-05 -0.00012971052 -19.218572 0 497079 -19.218572 -19.218572 1.3704631e-08 5.8331757e-06 -3.0295034e-06 -2.7625584e-06 -19.218572 0 Loop time of 4.46189 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2180686757 -19.2185722179 -19.2185722179 Force two-norm initial, final = 0.117716 6.62254e-08 Force max component initial, final = 0.115103 2.4571e-08 Final line search alpha, max atom move = 0.5 1.22855e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2933 | 4.2933 | 4.2933 | 0.0 | 96.22 Neigh | 0.033999 | 0.033999 | 0.033999 | 0.0 | 0.76 Comm | 0.035096 | 0.035096 | 0.035096 | 0.0 | 0.79 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.02 Other | | 0.0985 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 40 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497079 -19.226781 -19.226781 -10.094265 3.0358976 -2.2837982 -31.034895 -19.226781 0 497100 -19.227373 -19.227373 1.4740899 1.8643258 2.0518514 0.50609253 -19.227373 0 497200 -19.227463 -19.227463 0.29268052 0.49323102 0.21466024 0.1701503 -19.227463 0 497300 -19.227465 -19.227465 -0.0734905 -0.094797722 -0.097275769 -0.02839801 -19.227465 0 497400 -19.227466 -19.227466 -0.16453896 -0.084241103 -0.18085216 -0.22852361 -19.227466 0 497500 -19.227466 -19.227466 -0.011682008 -0.0054435591 0.010738215 -0.040340681 -19.227466 0 497600 -19.227466 -19.227466 0.0075214724 0.012422983 0.0087865137 0.0013549205 -19.227466 0 497700 -19.227466 -19.227466 0.0037823203 0.0014178149 0.00071724437 0.0092119017 -19.227466 0 497800 -19.227466 -19.227466 0.0074895902 0.0050245716 0.010532362 0.0069118366 -19.227466 0 497900 -19.227466 -19.227466 0.0012197773 0.0014176359 0.0010227933 0.0012189026 -19.227466 0 498000 -19.227466 -19.227466 0.002523777 0.0024137694 0.0024228068 0.002734755 -19.227466 0 498024 -19.227466 -19.227466 -0.0011135604 -0.00046799309 -0.00095972191 -0.0019129661 -19.227466 0 Loop time of 5.93462 on 1 procs for 945 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.226780862 -19.2274661311 -19.2274661311 Force two-norm initial, final = 0.133807 9.52761e-06 Force max component initial, final = 0.130734 8.05854e-06 Final line search alpha, max atom move = 1 8.05854e-06 Iterations, force evaluations = 945 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7063 | 5.7063 | 5.7063 | 0.0 | 96.15 Neigh | 0.045762 | 0.045762 | 0.045762 | 0.0 | 0.77 Comm | 0.04767 | 0.04767 | 0.04767 | 0.0 | 0.80 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.02 Other | | 0.1337 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 51 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498024 -19.236717 -19.236717 -11.270246 3.1419321 -2.5894451 -34.363225 -19.236717 0 498100 -19.237553 -19.237553 1.1837325 1.6740349 0.72643083 1.1507316 -19.237553 0 498200 -19.237569 -19.237569 -0.094945227 -0.11273599 -0.037129105 -0.13497058 -19.237569 0 498300 -19.237572 -19.237572 -0.02686854 -0.040400675 -0.056466953 0.016262008 -19.237572 0 498400 -19.237574 -19.237574 -0.0059342867 -0.42865854 0.18183309 0.22902259 -19.237574 0 498500 -19.237575 -19.237575 0.018615201 0.031968612 0.0065253908 0.0173516 -19.237575 0 498600 -19.237575 -19.237575 -0.0052108506 -0.02042144 -0.001772415 0.0065613037 -19.237575 0 498700 -19.237575 -19.237575 -0.0026480439 -0.0038057481 5.3825539e-05 -0.004192209 -19.237575 0 498800 -19.237575 -19.237575 -0.00089405132 -0.00082549934 -0.00063802093 -0.0012186337 -19.237575 0 498900 -19.237575 -19.237575 -0.0015461592 0.00096854944 -0.00066426613 -0.0049427609 -19.237575 0 499000 -19.237575 -19.237575 -8.4315228e-06 7.1770079e-06 3.473072e-05 -6.7202296e-05 -19.237575 0 499095 -19.237575 -19.237575 -3.2513321e-06 -3.371522e-06 -3.2991579e-06 -3.0833162e-06 -19.237575 0 Loop time of 6.75972 on 1 procs for 1071 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2367169777 -19.237575415 -19.237575415 Force two-norm initial, final = 0.148079 1.10808e-07 Force max component initial, final = 0.144699 2.14563e-08 Final line search alpha, max atom move = 0.5 1.07281e-08 Iterations, force evaluations = 1071 2139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.52 | 6.52 | 6.52 | 0.0 | 96.45 Neigh | 0.033397 | 0.033397 | 0.033397 | 0.0 | 0.49 Comm | 0.052904 | 0.052904 | 0.052904 | 0.0 | 0.78 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.00 Modify | 0.0012059 | 0.0012059 | 0.0012059 | 0.0 | 0.02 Other | | 0.152 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 38 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499095 -19.247494 -19.247494 -12.018425 3.0279063 -2.8665539 -36.216627 -19.247494 0 499100 -19.248104 -19.248104 9.4194582 18.135761 22.651145 -12.528531 -19.248104 0 499200 -19.248413 -19.248413 -0.55796469 -0.9275799 -0.88835037 0.14203622 -19.248413 0 499300 -19.248452 -19.248452 0.58392929 0.15158006 0.84945327 0.75075453 -19.248452 0 499400 -19.248458 -19.248458 0.017994669 0.35901148 0.0059244529 -0.31095193 -19.248458 0 499500 -19.24846 -19.24846 -2.447676e-05 0.00040973172 -0.0012396983 0.00075653627 -19.24846 0 499600 -19.24846 -19.24846 -0.031810555 -0.083076188 -0.026168002 0.013812525 -19.24846 0 499700 -19.24846 -19.24846 -0.0051404616 -0.010602791 -0.0015777254 -0.0032408679 -19.24846 0 499800 -19.24846 -19.24846 -6.1547845e-07 -2.749806e-05 2.553589e-05 1.1573396e-07 -19.24846 0 499900 -19.24846 -19.24846 -9.0134306e-08 -2.5314331e-05 1.3450867e-05 1.1593062e-05 -19.24846 0 500000 -19.24846 -19.24846 2.7535036e-09 -2.3684046e-08 5.4637027e-09 2.6480854e-08 -19.24846 0 500100 -19.24846 -19.24846 3.3683173e-11 1.0828183e-10 5.2145098e-11 -5.9377413e-11 -19.24846 0 500131 -19.24846 -19.24846 -5.7007331e-11 -1.0910301e-10 1.6893886e-11 -7.8812867e-11 -19.24846 0 Loop time of 6.382 on 1 procs for 1036 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2474937495 -19.2484601989 -19.2484601989 Force two-norm initial, final = 0.155983 1.03905e-12 Force max component initial, final = 0.152439 4.5897e-13 Final line search alpha, max atom move = 1 4.5897e-13 Iterations, force evaluations = 1036 2069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1223 | 6.1223 | 6.1223 | 0.0 | 95.93 Neigh | 0.063188 | 0.063188 | 0.063188 | 0.0 | 0.99 Comm | 0.052325 | 0.052325 | 0.052325 | 0.0 | 0.82 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0011458 | 0.0011458 | 0.0011458 | 0.0 | 0.02 Other | | 0.1428 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43490 ave 43490 max 43490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43490 Ave neighs/atom = 374.914 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500131 -19.258356 -19.258356 -11.881162 2.6878401 -2.9226937 -35.408632 -19.258356 0 500200 -19.259265 -19.259265 -0.086898639 0.24771333 0.89108939 -1.3994986 -19.259265 0 500300 -19.259291 -19.259291 0.11697796 0.56462924 0.22232789 -0.43602324 -19.259291 0 500400 -19.259292 -19.259292 0.008604524 -0.052979949 0.056954311 0.021839209 -19.259292 0 500500 -19.259292 -19.259292 0.039654279 0.064854087 0.0035393312 0.050569419 -19.259292 0 500600 -19.259292 -19.259292 -0.014754922 -0.027302753 -0.015132393 -0.0018296193 -19.259292 0 500700 -19.259293 -19.259293 0.011344727 -0.0055236489 0.059445375 -0.019887546 -19.259293 0 500800 -19.259293 -19.259293 -0.0021086252 0.01579461 -0.013520908 -0.0085995778 -19.259293 0 500900 -19.259293 -19.259293 0.0031544452 0.0047407945 0.0053784064 -0.00065586526 -19.259293 0 501000 -19.259293 -19.259293 2.4145912e-05 0.0012466636 -0.00047282427 -0.00070140161 -19.259293 0 501100 -19.259293 -19.259293 -1.2572689e-05 -7.6405731e-06 -1.4818733e-05 -1.5258761e-05 -19.259293 0 501193 -19.259293 -19.259293 1.0202533e-08 5.4421506e-07 -2.0975791e-07 -3.0384955e-07 -19.259293 0 Loop time of 6.69361 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2583560947 -19.2592925173 -19.2592925173 Force two-norm initial, final = 0.152443 1.05665e-08 Force max component initial, final = 0.148973 2.28838e-09 Final line search alpha, max atom move = 0.5 1.14419e-09 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4292 | 6.4292 | 6.4292 | 0.0 | 96.05 Neigh | 0.059393 | 0.059393 | 0.059393 | 0.0 | 0.89 Comm | 0.053834 | 0.053834 | 0.053834 | 0.0 | 0.80 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.01 Modify | 0.001246 | 0.001246 | 0.001246 | 0.0 | 0.02 Other | | 0.1495 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43514 ave 43514 max 43514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43514 Ave neighs/atom = 375.121 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501193 -19.268055 -19.268055 -10.328418 2.1303001 -2.5354481 -30.580105 -19.268055 0 501200 -19.268524 -19.268524 -1.6771183 -2.5241985 -2.5339676 0.026811248 -19.268524 0 501300 -19.268758 -19.268758 -0.6515737 0.026585125 -2.3845397 0.40323353 -19.268758 0 501400 -19.268762 -19.268762 -0.086385326 -0.10958577 -0.077647057 -0.071923149 -19.268762 0 501500 -19.268763 -19.268763 -0.0069337669 -0.0082611266 0.061550692 -0.074090867 -19.268763 0 501600 -19.268763 -19.268763 -0.097862089 -0.11774528 -0.15929384 -0.016547139 -19.268763 0 501700 -19.268763 -19.268763 0.043415886 0.053176097 0.058036232 0.019035328 -19.268763 0 501800 -19.268763 -19.268763 -0.020355102 -0.022550757 -0.031093614 -0.0074209361 -19.268763 0 501900 -19.268763 -19.268763 0.0003209327 -0.0072837046 -0.0033328636 0.011579366 -19.268763 0 502000 -19.268763 -19.268763 0.0019764729 -0.00021865619 0.0026877942 0.0034602805 -19.268763 0 502077 -19.268763 -19.268763 -0.00038720625 0.0007163277 -0.00071396976 -0.0011639767 -19.268763 0 Loop time of 5.58354 on 1 procs for 884 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2680549808 -19.268763199 -19.268763199 Force two-norm initial, final = 0.131621 6.67234e-06 Force max component initial, final = 0.128604 4.89544e-06 Final line search alpha, max atom move = 1 4.89544e-06 Iterations, force evaluations = 884 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3685 | 5.3685 | 5.3685 | 0.0 | 96.15 Neigh | 0.04547 | 0.04547 | 0.04547 | 0.0 | 0.81 Comm | 0.044039 | 0.044039 | 0.044039 | 0.0 | 0.79 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.02 Other | | 0.1243 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 48 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502077 -19.274881 -19.274881 -7.1234901 1.1598645 -1.4811804 -21.049154 -19.274881 0 502100 -19.27517 -19.27517 0.2715704 0.53022175 0.042243685 0.24224577 -19.27517 0 502200 -19.275209 -19.275209 -0.47469058 -0.46817708 -0.81699657 -0.13889808 -19.275209 0 502300 -19.27521 -19.27521 0.013593149 -0.020584505 0.068327162 -0.0069632089 -19.27521 0 502400 -19.27521 -19.27521 0.0037643713 0.0058324486 -0.031964894 0.03742556 -19.27521 0 502500 -19.27521 -19.27521 -0.0014343357 -0.0016000469 -0.0013479252 -0.001355035 -19.27521 0 502600 -19.27521 -19.27521 -0.0021590237 -0.0013251487 -0.0024085272 -0.0027433951 -19.27521 0 502700 -19.27521 -19.27521 -2.3615226e-05 -1.5653651e-05 -2.6697798e-05 -2.849423e-05 -19.27521 0 502795 -19.27521 -19.27521 6.1537729e-09 3.8372593e-08 -5.6602394e-08 3.669112e-08 -19.27521 0 Loop time of 4.59808 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2748806773 -19.2752100004 -19.2752100004 Force two-norm initial, final = 0.0904294 1.12736e-08 Force max component initial, final = 0.0884907 2.80922e-09 Final line search alpha, max atom move = 0.5 1.40461e-09 Iterations, force evaluations = 718 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4347 | 4.4347 | 4.4347 | 0.0 | 96.45 Neigh | 0.024078 | 0.024078 | 0.024078 | 0.0 | 0.52 Comm | 0.035403 | 0.035403 | 0.035403 | 0.0 | 0.77 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.00 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.02 Other | | 0.1029 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502795 -19.277112 -19.277112 -2.1663516 0.21832136 -0.25670614 -6.46067 -19.277112 0 502800 -19.277132 -19.277132 0.4551175 0.080303427 4.0840603 -2.7990112 -19.277132 0 502900 -19.277142 -19.277142 -0.10617012 -0.013834459 -0.0018253489 -0.30285056 -19.277142 0 503000 -19.277143 -19.277143 -0.03428237 -0.012613115 -0.091733403 0.0014994086 -19.277143 0 503100 -19.277143 -19.277143 -0.02973472 0.0075196883 -0.024417836 -0.072306013 -19.277143 0 503200 -19.277143 -19.277143 -9.2032749e-05 -0.00061947839 -2.3111893e-05 0.00036649203 -19.277143 0 503300 -19.277143 -19.277143 0.0042157067 0.0059513557 0.0033791283 0.0033166361 -19.277143 0 503400 -19.277143 -19.277143 2.3430238e-05 5.1247105e-06 0.0002217733 -0.0001566073 -19.277143 0 503500 -19.277143 -19.277143 -2.5407922e-06 5.6510706e-07 -5.2267227e-06 -2.9607609e-06 -19.277143 0 503501 -19.277143 -19.277143 -2.5407922e-06 5.6510706e-07 -5.2267227e-06 -2.9607609e-06 -19.277143 0 Loop time of 4.41101 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2771124743 -19.2771426545 -19.2771426545 Force two-norm initial, final = 0.0276923 6.65295e-07 Force max component initial, final = 0.0271544 1.40588e-07 Final line search alpha, max atom move = 0.5 7.02941e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2719 | 4.2719 | 4.2719 | 0.0 | 96.85 Neigh | 0.0068974 | 0.0068974 | 0.0068974 | 0.0 | 0.16 Comm | 0.033012 | 0.033012 | 0.033012 | 0.0 | 0.75 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.02 Other | | 0.09826 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503501 -19.274005 -19.274005 3.6277924 -1.0653054 1.2940517 10.654631 -19.274005 0 503600 -19.274081 -19.274081 0.20667786 0.14272897 0.2136984 0.26360621 -19.274081 0 503700 -19.274083 -19.274083 0.090602421 -0.092203534 0.096008949 0.26800185 -19.274083 0 503800 -19.274083 -19.274083 0.031089089 -0.0027958565 -0.0029278532 0.098990978 -19.274083 0 503900 -19.274083 -19.274083 -0.010354884 -0.010847616 -0.0088020109 -0.011415025 -19.274083 0 504000 -19.274083 -19.274083 0.00052460451 0.0018931444 -2.1754235e-05 -0.00029757666 -19.274083 0 504100 -19.274083 -19.274083 1.3578443e-05 5.0605117e-05 -4.667978e-05 3.6809992e-05 -19.274083 0 504200 -19.274083 -19.274083 2.589041e-05 5.2889408e-05 -0.00022877308 0.0002535549 -19.274083 0 504300 -19.274083 -19.274083 -6.9675015e-05 8.8823835e-05 -0.00022678935 -7.1059531e-05 -19.274083 0 504400 -19.274083 -19.274083 -9.9787202e-06 -3.379872e-06 -1.644049e-05 -1.0115799e-05 -19.274083 0 504500 -19.274083 -19.274083 -1.8348024e-07 2.1661315e-07 -5.8286831e-07 -1.8418555e-07 -19.274083 0 504600 -19.274083 -19.274083 6.3654746e-09 -4.5998882e-08 3.456782e-08 3.0527486e-08 -19.274083 0 504700 -19.274083 -19.274083 3.0475074e-09 2.6502356e-08 -3.6535513e-08 1.917568e-08 -19.274083 0 504738 -19.274083 -19.274083 7.2348382e-09 1.4958867e-08 9.7803565e-09 -3.0347087e-09 -19.274083 0 Loop time of 7.97171 on 1 procs for 1237 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2740054571 -19.2740830335 -19.2740830335 Force two-norm initial, final = 0.0461341 9.17068e-11 Force max component initial, final = 0.0447788 6.28792e-11 Final line search alpha, max atom move = 1 6.28792e-11 Iterations, force evaluations = 1237 2467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7263 | 7.7263 | 7.7263 | 0.0 | 96.92 Neigh | 0.0066276 | 0.0066276 | 0.0066276 | 0.0 | 0.08 Comm | 0.059144 | 0.059144 | 0.059144 | 0.0 | 0.74 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.00 Modify | 0.0015182 | 0.0015182 | 0.0015182 | 0.0 | 0.02 Other | | 0.1778 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504738 -19.266417 -19.266417 8.7705432 -2.4501185 2.7385051 26.023243 -19.266417 0 504800 -19.266845 -19.266845 -0.80523071 1.1934974 -0.58354991 -3.0256396 -19.266845 0 504900 -19.266858 -19.266858 -0.080844659 -0.035020246 -0.047824754 -0.15968898 -19.266858 0 505000 -19.266858 -19.266858 -0.0084663177 0.061206197 -0.019231702 -0.067373449 -19.266858 0 505100 -19.266859 -19.266859 -0.031924503 -0.10248424 -0.04116669 0.047877419 -19.266859 0 505200 -19.266859 -19.266859 -0.0010025089 0.0024400972 -0.011159318 0.0057116938 -19.266859 0 505300 -19.266859 -19.266859 -1.6895126e-05 -3.5361309e-05 -0.00019477093 0.00017944686 -19.266859 0 505400 -19.266859 -19.266859 -2.8067439e-07 -5.376783e-07 -1.0229565e-06 7.1861158e-07 -19.266859 0 505415 -19.266859 -19.266859 7.827467e-06 1.3052131e-05 -9.944117e-06 2.0374386e-05 -19.266859 0 Loop time of 4.24703 on 1 procs for 677 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2664165595 -19.2668589086 -19.2668589086 Force two-norm initial, final = 0.112453 1.10397e-07 Force max component initial, final = 0.109381 8.56322e-08 Final line search alpha, max atom move = 1 8.56322e-08 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0929 | 4.0929 | 4.0929 | 0.0 | 96.37 Neigh | 0.024546 | 0.024546 | 0.024546 | 0.0 | 0.58 Comm | 0.033197 | 0.033197 | 0.033197 | 0.0 | 0.78 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.02 Other | | 0.09543 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505415 -19.256268 -19.256268 12.391167 -3.1454503 3.5864271 36.732524 -19.256268 0 505500 -19.25708 -19.25708 -0.81735755 -0.38579798 -1.20457 -0.86170469 -19.25708 0 505600 -19.257103 -19.257103 0.014613613 0.011432759 0.0809498 -0.048541719 -19.257103 0 505700 -19.257103 -19.257103 -0.022009571 -0.055323615 -0.055301373 0.044596273 -19.257103 0 505800 -19.257103 -19.257103 0.0013690795 -5.9664112e-05 0.0055662918 -0.0013993891 -19.257103 0 505900 -19.257103 -19.257103 0.008965534 0.0086388063 0.035177924 -0.016920128 -19.257103 0 506000 -19.257103 -19.257103 0.0045760457 0.003683579 0.010814889 -0.00077033081 -19.257103 0 506100 -19.257103 -19.257103 0.0041908417 0.0037065963 0.0061378514 0.0027280772 -19.257103 0 506200 -19.257103 -19.257103 0.0032977728 0.0056887315 0.0035396674 0.00066491947 -19.257103 0 506245 -19.257103 -19.257103 0.00023157042 0.00032878756 0.00058551591 -0.00021959223 -19.257103 0 Loop time of 5.20395 on 1 procs for 830 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2562681634 -19.2571033315 -19.2571033315 Force two-norm initial, final = 0.158468 4.56147e-06 Force max component initial, final = 0.154435 2.46241e-06 Final line search alpha, max atom move = 1 2.46241e-06 Iterations, force evaluations = 830 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0081 | 5.0081 | 5.0081 | 0.0 | 96.24 Neigh | 0.035935 | 0.035935 | 0.035935 | 0.0 | 0.69 Comm | 0.041401 | 0.041401 | 0.041401 | 0.0 | 0.80 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.00 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.02 Other | | 0.1173 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 41 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506245 -19.245363 -19.245363 13.95267 -3.675481 4.008557 41.524936 -19.245363 0 506300 -19.246334 -19.246334 -0.18167227 -0.36451641 -0.12692151 -0.053578891 -19.246334 0 506400 -19.246393 -19.246393 0.010483856 0.029243316 0.45218098 -0.44997273 -19.246393 0 506500 -19.246394 -19.246394 0.011613572 -0.1183708 0.048822983 0.10438854 -19.246394 0 506600 -19.246395 -19.246395 0.014334813 0.016432886 0.009048199 0.017523355 -19.246395 0 506700 -19.246395 -19.246395 0.032460934 0.022216761 -0.0037542739 0.078920314 -19.246395 0 506800 -19.246395 -19.246395 0.0045449371 0.0080857433 0.0081848204 -0.0026357524 -19.246395 0 506900 -19.246395 -19.246395 0.0018161337 -0.0004004172 0.0012721053 0.0045767129 -19.246395 0 506932 -19.246395 -19.246395 0.00047614085 0.00013499789 -0.00032679614 0.0016202208 -19.246395 0 Loop time of 4.3142 on 1 procs for 687 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2453628672 -19.2463948873 -19.2463948873 Force two-norm initial, final = 0.179161 7.75407e-06 Force max component initial, final = 0.174647 6.81395e-06 Final line search alpha, max atom move = 1 6.81395e-06 Iterations, force evaluations = 687 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1366 | 4.1366 | 4.1366 | 0.0 | 95.88 Neigh | 0.045238 | 0.045238 | 0.045238 | 0.0 | 1.05 Comm | 0.035072 | 0.035072 | 0.035072 | 0.0 | 0.81 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.02 Other | | 0.0963 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506932 -19.240292 -19.240292 7.355695 1.6508693 -1.4892301 21.905446 -19.240292 0 507000 -19.24058 -19.24058 -0.39987889 -0.84769807 -0.67469351 0.3227549 -19.24058 0 507100 -19.240586 -19.240586 -0.034229571 0.061864991 -0.15845265 -0.0061010506 -19.240586 0 507200 -19.24059 -19.24059 -0.022957348 -0.14280209 0.08302235 -0.0090923086 -19.24059 0 507300 -19.24059 -19.24059 3.4010367e-05 -0.00031158967 0.00030060821 0.00011301256 -19.24059 0 507400 -19.24059 -19.24059 -3.3977979e-06 -8.7620336e-06 -4.0002147e-07 -1.0313387e-06 -19.24059 0 507500 -19.24059 -19.24059 -5.4938193e-07 6.4527556e-06 -5.2513729e-06 -2.8495285e-06 -19.24059 0 507600 -19.24059 -19.24059 3.9015764e-07 3.3758158e-07 4.8556604e-07 3.4732531e-07 -19.24059 0 507700 -19.24059 -19.24059 3.1048331e-09 1.5385168e-08 -9.818687e-09 3.7480182e-09 -19.24059 0 507782 -19.24059 -19.24059 4.6898493e-11 -8.4935406e-11 2.6865071e-10 -4.3019824e-11 -19.24059 0 Loop time of 5.398 on 1 procs for 850 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2402922577 -19.2405899235 -19.2405899235 Force two-norm initial, final = 0.0942076 1.26382e-12 Force max component initial, final = 0.0921689 1.13067e-12 Final line search alpha, max atom move = 1 1.13067e-12 Iterations, force evaluations = 850 1697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2128 | 5.2128 | 5.2128 | 0.0 | 96.57 Neigh | 0.020986 | 0.020986 | 0.020986 | 0.0 | 0.39 Comm | 0.041693 | 0.041693 | 0.041693 | 0.0 | 0.77 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.02 Other | | 0.1214 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507782 -19.228771 -19.228771 14.204528 -3.6627561 3.1934734 43.082868 -19.228771 0 507800 -19.229691 -19.229691 -0.18579834 0.27973918 -0.83236866 -0.0047655332 -19.229691 0 507900 -19.229843 -19.229843 -0.12545337 0.23702591 -0.31683324 -0.29655277 -19.229843 0 508000 -19.229848 -19.229848 0.026280661 0.28518113 -0.079229497 -0.12710965 -19.229848 0 508100 -19.22985 -19.22985 -0.011057046 -0.11797668 0.131694 -0.046888458 -19.22985 0 508200 -19.229854 -19.229854 -0.019934764 0.01255889 -0.056831624 -0.015531558 -19.229854 0 508300 -19.229855 -19.229855 -0.039236029 -0.051227923 -0.082775615 0.016295452 -19.229855 0 508400 -19.229855 -19.229855 0.013687004 -0.0020898997 0.023344871 0.019806041 -19.229855 0 508500 -19.229855 -19.229855 -0.0027397655 -0.01074124 -0.0057361212 0.0082580651 -19.229855 0 508600 -19.229855 -19.229855 -0.0017443318 -0.0039029625 -0.0035796944 0.0022496614 -19.229855 0 508700 -19.229855 -19.229855 -0.0005538599 0.0012585075 -0.00059595915 -0.002324128 -19.229855 0 508800 -19.229855 -19.229855 0.00031441242 0.00049470752 0.0003785261 7.0003644e-05 -19.229855 0 508839 -19.229855 -19.229855 -4.8334661e-09 -2.8893632e-07 5.9228548e-07 -3.1784956e-07 -19.229855 0 Loop time of 6.6376 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2287713101 -19.2298547261 -19.2298547261 Force two-norm initial, final = 0.185502 2.17411e-07 Force max component initial, final = 0.181317 4.82974e-08 Final line search alpha, max atom move = 0.5 2.41487e-08 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4007 | 6.4007 | 6.4007 | 0.0 | 96.43 Neigh | 0.033459 | 0.033459 | 0.033459 | 0.0 | 0.50 Comm | 0.052148 | 0.052148 | 0.052148 | 0.0 | 0.79 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0011859 | 0.0011859 | 0.0011859 | 0.0 | 0.02 Other | | 0.1499 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508839 -19.219345 -19.219345 12.71744 -3.6980718 2.7904412 39.05995 -19.219345 0 508900 -19.2202 -19.2202 -0.12805061 -0.16393634 -0.21426855 -0.0059469257 -19.2202 0 509000 -19.220229 -19.220229 0.10462063 0.062327316 0.10091519 0.15061939 -19.220229 0 509100 -19.220231 -19.220231 -0.011111275 -0.051602503 0.012256261 0.0060124176 -19.220231 0 509200 -19.220232 -19.220232 0.00014398228 -0.029530543 0.034180102 -0.0042176124 -19.220232 0 509300 -19.220232 -19.220232 -0.0013790247 -0.0032406941 -0.0022886167 0.0013922366 -19.220232 0 509400 -19.220232 -19.220232 0.0012105195 0.001300831 0.0014098678 0.00092085959 -19.220232 0 509500 -19.220232 -19.220232 -0.0011653288 -0.0028478751 -0.0012680239 0.00061991253 -19.220232 0 509600 -19.220232 -19.220232 0.00023548973 0.00048107836 0.00033120327 -0.00010581243 -19.220232 0 509700 -19.220232 -19.220232 -0.00025196011 -0.00041128729 -0.00030972826 -3.4864789e-05 -19.220232 0 509800 -19.220232 -19.220232 8.6206641e-05 0.00011037038 9.3594423e-05 5.4655121e-05 -19.220232 0 509900 -19.220232 -19.220232 4.7734252e-08 -4.3648835e-07 6.1231647e-07 -3.262537e-08 -19.220232 0 509904 -19.220232 -19.220232 -6.4727379e-09 3.7632807e-08 1.9079747e-08 -7.6130767e-08 -19.220232 0 Loop time of 6.71178 on 1 procs for 1065 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2193449772 -19.2202317219 -19.2202317219 Force two-norm initial, final = 0.168315 4.6343e-09 Force max component initial, final = 0.16446 9.53563e-10 Final line search alpha, max atom move = 0.5 4.76781e-10 Iterations, force evaluations = 1065 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4627 | 6.4627 | 6.4627 | 0.0 | 96.29 Neigh | 0.044931 | 0.044931 | 0.044931 | 0.0 | 0.67 Comm | 0.053305 | 0.053305 | 0.053305 | 0.0 | 0.79 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.00 Modify | 0.0012119 | 0.0012119 | 0.0012119 | 0.0 | 0.02 Other | | 0.1494 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509904 -19.211328 -19.211328 11.03699 -3.2033508 2.4141339 33.900188 -19.211328 0 510000 -19.211992 -19.211992 0.25458785 0.17251299 0.49875009 0.092500467 -19.211992 0 510100 -19.211995 -19.211995 0.039062322 0.074855938 0.05827988 -0.015948851 -19.211995 0 510200 -19.211995 -19.211995 -0.0064894234 0.063781387 -0.078287649 -0.004962008 -19.211995 0 510300 -19.211995 -19.211995 0.01976832 0.015964945 0.013845162 0.029494851 -19.211995 0 510400 -19.211995 -19.211995 -0.00014159153 -0.00065322652 3.822016e-05 0.00019023177 -19.211995 0 510500 -19.211995 -19.211995 7.2332126e-05 -0.00017577611 7.8991799e-06 0.00038487331 -19.211995 0 510600 -19.211995 -19.211995 0.0026102471 0.002345713 -0.0010411754 0.0065262037 -19.211995 0 510700 -19.211995 -19.211995 -0.00062408444 -0.0007366013 -0.00047569943 -0.00065995259 -19.211995 0 510705 -19.211995 -19.211995 0.00015983596 5.4561137e-05 0.00017021542 0.00025473132 -19.211995 0 Loop time of 5.03791 on 1 procs for 801 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2113280235 -19.2119951538 -19.2119951538 Force two-norm initial, final = 0.146072 1.34772e-06 Force max component initial, final = 0.142793 1.07296e-06 Final line search alpha, max atom move = 1 1.07296e-06 Iterations, force evaluations = 801 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8515 | 4.8515 | 4.8515 | 0.0 | 96.30 Neigh | 0.033715 | 0.033715 | 0.033715 | 0.0 | 0.67 Comm | 0.03962 | 0.03962 | 0.03962 | 0.0 | 0.79 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.02 Other | | 0.112 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510705 -19.204801 -19.204801 8.9840529 -2.8616291 1.940286 27.873502 -19.204801 0 510800 -19.205251 -19.205251 0.52168497 1.3399161 -0.083499406 0.30863821 -19.205251 0 510900 -19.205254 -19.205254 -0.082907323 -0.0174322 -0.17033233 -0.060957443 -19.205254 0 511000 -19.205254 -19.205254 0.01439568 0.11486048 -0.050271404 -0.021402037 -19.205254 0 511100 -19.205254 -19.205254 -0.0086634841 -0.0021388948 0.0027431033 -0.026594661 -19.205254 0 511200 -19.205254 -19.205254 0.0034140424 0.0044858351 0.0080952561 -0.0023389639 -19.205254 0 511300 -19.205254 -19.205254 0.0027643619 0.0037085932 0.0025832214 0.002001271 -19.205254 0 511400 -19.205254 -19.205254 0.0017523334 0.0020691414 0.00073338546 0.0024544734 -19.205254 0 511486 -19.205254 -19.205254 -2.8829866e-06 -7.6475782e-05 2.0039982e-05 4.7786841e-05 -19.205254 0 Loop time of 4.8537 on 1 procs for 781 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2048005425 -19.2052544143 -19.2052544143 Force two-norm initial, final = 0.120191 5.90462e-07 Force max component initial, final = 0.117452 3.22361e-07 Final line search alpha, max atom move = 1 3.22361e-07 Iterations, force evaluations = 781 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6798 | 4.6798 | 4.6798 | 0.0 | 96.42 Neigh | 0.027154 | 0.027154 | 0.027154 | 0.0 | 0.56 Comm | 0.037757 | 0.037757 | 0.037757 | 0.0 | 0.78 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.00 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.02 Other | | 0.108 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511486 -19.199757 -19.199757 6.8915059 -2.371138 1.4422819 21.603374 -19.199757 0 511500 -19.199977 -19.199977 0.95479074 0.84400419 0.90255182 1.1178162 -19.199977 0 511600 -19.200032 -19.200032 0.061407727 0.03494229 0.10357815 0.045702745 -19.200032 0 511700 -19.200033 -19.200033 -0.011413239 -0.0052398637 0.0031793175 -0.032179172 -19.200033 0 511800 -19.200033 -19.200033 -0.020672356 -0.037909087 -0.030336244 0.0062282618 -19.200033 0 511900 -19.200033 -19.200033 -0.00075823238 0.00047143408 -0.0020143214 -0.00073180987 -19.200033 0 512000 -19.200033 -19.200033 0.00040514133 0.00061967354 0.00017882837 0.00041692209 -19.200033 0 512100 -19.200033 -19.200033 -0.00058663733 -0.0012096968 -0.00059975503 4.9539789e-05 -19.200033 0 512179 -19.200033 -19.200033 9.5077016e-06 6.6547779e-07 1.7590072e-05 1.0267556e-05 -19.200033 0 Loop time of 4.4449 on 1 procs for 693 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1997570007 -19.2000326112 -19.2000326112 Force two-norm initial, final = 0.0932106 1.05533e-07 Force max component initial, final = 0.091059 7.41591e-08 Final line search alpha, max atom move = 1 7.41591e-08 Iterations, force evaluations = 693 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2889 | 4.2889 | 4.2889 | 0.0 | 96.49 Neigh | 0.021815 | 0.021815 | 0.021815 | 0.0 | 0.49 Comm | 0.034187 | 0.034187 | 0.034187 | 0.0 | 0.77 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.00 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.02 Other | | 0.0991 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512179 -19.196175 -19.196175 4.8233887 -1.8272395 1.0178903 15.279515 -19.196175 0 512200 -19.196297 -19.196297 -0.10146602 0.063077318 -0.17374886 -0.19372651 -19.196297 0 512300 -19.196313 -19.196313 -0.018620817 0.36949833 -0.29357236 -0.13178842 -19.196313 0 512400 -19.196314 -19.196314 0.092715874 0.36335408 -0.092151867 0.0069454034 -19.196314 0 512500 -19.196314 -19.196314 0.063834316 -0.053982599 0.022515216 0.22297033 -19.196314 0 512600 -19.196315 -19.196315 0.0073513881 0.01548982 0.0051184153 0.0014459291 -19.196315 0 512700 -19.196315 -19.196315 -0.00075882455 0.00012297342 -0.0026529279 0.00025348086 -19.196315 0 512800 -19.196315 -19.196315 -0.00048208879 -0.0032625943 -0.0018041704 0.0036204983 -19.196315 0 512900 -19.196315 -19.196315 -0.0011013004 -0.00096884748 -0.0010636155 -0.0012714381 -19.196315 0 513000 -19.196315 -19.196315 -6.5606788e-05 -7.0559761e-05 -6.8865491e-05 -5.7395113e-05 -19.196315 0 513100 -19.196315 -19.196315 -6.7892976e-05 -8.0409694e-05 -7.5348326e-05 -4.7920907e-05 -19.196315 0 513200 -19.196315 -19.196315 -0.00017876739 -0.00018436643 -0.00020206288 -0.00014987286 -19.196315 0 513236 -19.196315 -19.196315 -2.3056667e-08 3.7476747e-08 -8.041803e-08 -2.6228719e-08 -19.196315 0 Loop time of 6.62326 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1961745752 -19.1963147666 -19.1963147666 Force two-norm initial, final = 0.0660045 1.28771e-08 Force max component initial, final = 0.0644193 2.73663e-09 Final line search alpha, max atom move = 0.5 1.36831e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4094 | 6.4094 | 6.4094 | 0.0 | 96.77 Neigh | 0.012214 | 0.012214 | 0.012214 | 0.0 | 0.18 Comm | 0.050321 | 0.050321 | 0.050321 | 0.0 | 0.76 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0011227 | 0.0011227 | 0.0011227 | 0.0 | 0.02 Other | | 0.1499 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513236 -19.19404 -19.19404 3.0232799 -0.89788582 0.67547451 9.2922511 -19.19404 0 513300 -19.194089 -19.194089 -0.31969512 0.14919616 -0.37661731 -0.73166419 -19.194089 0 513400 -19.194092 -19.194092 -0.1634506 0.038052375 -0.014762077 -0.51364209 -19.194092 0 513500 -19.194092 -19.194092 -0.038398375 0.039390206 -0.10041085 -0.054174478 -19.194092 0 513600 -19.194092 -19.194092 -0.0019536582 0.014895325 0.024000348 -0.044756648 -19.194092 0 513700 -19.194092 -19.194092 0.00044304545 0.00058757026 0.00076375712 -2.219102e-05 -19.194092 0 513712 -19.194092 -19.194092 0.00011226149 -1.5873164e-05 -8.5562685e-07 0.00035351327 -19.194092 0 Loop time of 2.95089 on 1 procs for 476 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1940403693 -19.1940918319 -19.1940918319 Force two-norm initial, final = 0.0400456 2.43052e-06 Force max component initial, final = 0.0391836 1.4907e-06 Final line search alpha, max atom move = 1 1.4907e-06 Iterations, force evaluations = 476 949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8542 | 2.8542 | 2.8542 | 0.0 | 96.72 Neigh | 0.0071919 | 0.0071919 | 0.0071919 | 0.0 | 0.24 Comm | 0.022635 | 0.022635 | 0.022635 | 0.0 | 0.77 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.02 Other | | 0.06619 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513712 -19.193327 -19.193327 1.0232169 -0.24887345 0.215309 3.1032152 -19.193327 0 513800 -19.193332 -19.193332 0.049968206 0.053759115 0.0070827426 0.08906276 -19.193332 0 513900 -19.193333 -19.193333 -0.050078672 -0.06424742 -0.037082773 -0.048905823 -19.193333 0 514000 -19.193333 -19.193333 0.045666952 0.051143939 0.0183209 0.067536016 -19.193333 0 514100 -19.193333 -19.193333 -0.001450568 -0.0086998767 0.012670489 -0.0083223165 -19.193333 0 514200 -19.193333 -19.193333 0.00014199531 4.1036785e-05 0.00028399161 0.00010095752 -19.193333 0 514236 -19.193333 -19.193333 3.4394733e-05 -0.00023063971 0.00018210178 0.00015172213 -19.193333 0 Loop time of 3.21356 on 1 procs for 524 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.193326906 -19.1933328697 -19.1933328697 Force two-norm initial, final = 0.0133583 1.39677e-06 Force max component initial, final = 0.0130871 9.72707e-07 Final line search alpha, max atom move = 1 9.72707e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1101 | 3.1101 | 3.1101 | 0.0 | 96.78 Neigh | 0.0047579 | 0.0047579 | 0.0047579 | 0.0 | 0.15 Comm | 0.024561 | 0.024561 | 0.024561 | 0.0 | 0.76 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.02 Other | | 0.07346 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514236 -19.194037 -19.194037 -0.89149811 0.33344454 -0.14477141 -2.8631674 -19.194037 0 514300 -19.194042 -19.194042 0.010084801 0.0098880206 -0.00027317002 0.020639552 -19.194042 0 514400 -19.194042 -19.194042 0.015636745 0.019268056 0.0083129946 0.019329185 -19.194042 0 514500 -19.194042 -19.194042 0.0018046782 0.0091377187 0.002177024 -0.005900708 -19.194042 0 514600 -19.194042 -19.194042 0.0038147312 0.0045404212 0.0039297258 0.0029740465 -19.194042 0 514700 -19.194042 -19.194042 0.00042305048 0.00039338144 0.00048449156 0.00039127843 -19.194042 0 514800 -19.194042 -19.194042 0.00042860196 0.00047594637 0.0003567176 0.0004531419 -19.194042 0 514900 -19.194042 -19.194042 0.00032087055 0.0001873458 0.00030560216 0.0004696637 -19.194042 0 515000 -19.194042 -19.194042 -9.8552818e-05 -3.3966423e-06 -0.00019414398 -9.8117831e-05 -19.194042 0 515100 -19.194042 -19.194042 -4.991164e-06 -5.5528004e-06 -5.4861807e-06 -3.9345109e-06 -19.194042 0 515200 -19.194042 -19.194042 -1.6210694e-05 -3.2438062e-05 -2.2486889e-06 -1.3945331e-05 -19.194042 0 515300 -19.194042 -19.194042 6.2640345e-06 -1.1554341e-05 3.0214497e-05 1.3194782e-07 -19.194042 0 515397 -19.194042 -19.194042 2.6791442e-08 -3.2159526e-08 7.9153559e-08 3.3380293e-08 -19.194042 0 Loop time of 7.25821 on 1 procs for 1161 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1940367596 -19.1940416876 -19.1940416876 Force two-norm initial, final = 0.0123431 4.51447e-10 Force max component initial, final = 0.0120752 3.33814e-10 Final line search alpha, max atom move = 0.5 1.66907e-10 Iterations, force evaluations = 1161 2319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0357 | 7.0357 | 7.0357 | 0.0 | 96.93 Neigh | 0.0015979 | 0.0015979 | 0.0015979 | 0.0 | 0.02 Comm | 0.054463 | 0.054463 | 0.054463 | 0.0 | 0.75 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.0013499 | 0.0013499 | 0.0013499 | 0.0 | 0.02 Other | | 0.1649 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515397 -19.196171 -19.196171 -2.6824269 1.0353042 -0.5682252 -8.5143598 -19.196171 0 515400 -19.196174 -19.196174 0.78906597 -1.6695053 0.077393368 3.9593098 -19.196174 0 515500 -19.196217 -19.196217 0.0028641952 -0.0072810905 -0.029632869 0.045506545 -19.196217 0 515600 -19.196217 -19.196217 -0.094546893 -0.032592626 -0.25242945 0.0013813941 -19.196217 0 515700 -19.196218 -19.196218 0.0031610539 0.01290909 0.0060995383 -0.0095254671 -19.196218 0 515800 -19.196218 -19.196218 -0.019686722 -0.014021698 -0.024293637 -0.020744832 -19.196218 0 515900 -19.196218 -19.196218 0.00057003937 0.0013377888 -4.6703605e-05 0.00041903293 -19.196218 0 516000 -19.196218 -19.196218 4.6285049e-05 -0.00024555338 0.00028199991 0.00010240861 -19.196218 0 516100 -19.196218 -19.196218 7.4092601e-08 7.2151329e-07 -7.9308934e-07 2.9385385e-07 -19.196218 0 516103 -19.196218 -19.196218 -2.142278e-09 -1.9567406e-08 -7.523482e-09 2.0664054e-08 -19.196218 0 Loop time of 4.40337 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1961712078 -19.1962175622 -19.1962175622 Force two-norm initial, final = 0.0367877 2.21726e-09 Force max component initial, final = 0.0359075 4.68828e-10 Final line search alpha, max atom move = 0.5 2.34414e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.258 | 4.258 | 4.258 | 0.0 | 96.70 Neigh | 0.011415 | 0.011415 | 0.011415 | 0.0 | 0.26 Comm | 0.033692 | 0.033692 | 0.033692 | 0.0 | 0.77 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.02 Other | | 0.09921 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516103 -19.199743 -19.199743 -4.5033271 1.5113809 -0.9427181 -14.078644 -19.199743 0 516200 -19.199871 -19.199871 0.0054566724 0.0074206911 -0.057197197 0.066146523 -19.199871 0 516300 -19.199872 -19.199872 0.051346818 0.1726893 0.1392964 -0.15794525 -19.199872 0 516400 -19.199872 -19.199872 0.0334932 -0.027774295 0.036392751 0.091861145 -19.199872 0 516500 -19.199872 -19.199872 0.00021606132 -0.0060055527 0.0038118063 0.0028419304 -19.199872 0 516600 -19.199872 -19.199872 -0.00054065301 -4.5397715e-05 -0.0001103872 -0.0014661741 -19.199872 0 516700 -19.199872 -19.199872 0.00039943389 0.0005792953 0.00064643907 -2.7432694e-05 -19.199872 0 516762 -19.199872 -19.199872 -0.00035570544 -0.00025798641 -0.00016211199 -0.00064701793 -19.199872 0 Loop time of 4.10868 on 1 procs for 659 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1997425586 -19.1998719447 -19.1998719447 Force two-norm initial, final = 0.0607353 3.0271e-06 Force max component initial, final = 0.0593675 2.72838e-06 Final line search alpha, max atom move = 1 2.72838e-06 Iterations, force evaluations = 659 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9668 | 3.9668 | 3.9668 | 0.0 | 96.55 Neigh | 0.017659 | 0.017659 | 0.017659 | 0.0 | 0.43 Comm | 0.031801 | 0.031801 | 0.031801 | 0.0 | 0.77 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.02 Other | | 0.09152 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 20 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516762 -19.204774 -19.204774 -6.2796743 2.0615744 -1.3550252 -19.545572 -19.204774 0 516800 -19.205011 -19.205011 -3.9981277 -1.9803359 -5.1437342 -4.8703129 -19.205011 0 516900 -19.205027 -19.205027 0.012009911 0.010367587 -0.013935348 0.039597494 -19.205027 0 517000 -19.205027 -19.205027 -0.0059817487 -0.020023975 -0.010763626 0.012842355 -19.205027 0 517071 -19.205027 -19.205027 -0.00065930091 -0.0016761285 -0.001788608 0.0014868337 -19.205027 0 Loop time of 1.95512 on 1 procs for 309 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2047738983 -19.2050272072 -19.2050272072 Force two-norm initial, final = 0.084302 1.27911e-05 Force max component initial, final = 0.0824064 7.53933e-06 Final line search alpha, max atom move = 1 7.53933e-06 Iterations, force evaluations = 309 617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8627 | 1.8627 | 1.8627 | 0.0 | 95.27 Neigh | 0.031936 | 0.031936 | 0.031936 | 0.0 | 1.63 Comm | 0.016578 | 0.016578 | 0.016578 | 0.0 | 0.85 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.02 Other | | 0.0435 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517071 -19.211295 -19.211295 -7.9636609 2.3586603 -1.6918386 -24.557804 -19.211295 0 517100 -19.211667 -19.211667 -2.4147366 2.789372 -1.4742817 -8.5593001 -19.211667 0 517200 -19.211705 -19.211705 -0.074921187 -0.072426301 -0.080729023 -0.071608238 -19.211705 0 517300 -19.211705 -19.211705 -0.019547804 0.018115189 -0.04336156 -0.033397042 -19.211705 0 517400 -19.211705 -19.211705 0.010112535 -0.0049526386 0.040451803 -0.0051615582 -19.211705 0 517500 -19.211705 -19.211705 -0.013454903 -0.0080304477 -0.082916359 0.050582098 -19.211705 0 517600 -19.211705 -19.211705 0.004803055 0.0023949727 0.010094297 0.0019198956 -19.211705 0 517700 -19.211705 -19.211705 -9.3360205e-05 -9.4843895e-05 -0.00011763995 -6.7596774e-05 -19.211705 0 517751 -19.211705 -19.211705 0.00039573265 0.00058754861 0.00056590632 3.3743022e-05 -19.211705 0 Loop time of 4.3839 on 1 procs for 680 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.211294842 -19.2117054768 -19.2117054768 Force two-norm initial, final = 0.105829 3.4449e-06 Force max component initial, final = 0.103513 2.47572e-06 Final line search alpha, max atom move = 1 2.47572e-06 Iterations, force evaluations = 680 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2122 | 4.2122 | 4.2122 | 0.0 | 96.08 Neigh | 0.038559 | 0.038559 | 0.038559 | 0.0 | 0.88 Comm | 0.034698 | 0.034698 | 0.034698 | 0.0 | 0.79 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.02 Other | | 0.09753 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 40 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517751 -19.219284 -19.219284 -9.7260031 2.6246321 -2.125985 -29.676656 -19.219284 0 517800 -19.219841 -19.219841 -0.5539091 0.30569375 -0.64409821 -1.3233228 -19.219841 0 517900 -19.219884 -19.219884 0.10231796 0.25657156 0.035665453 0.014716873 -19.219884 0 518000 -19.219885 -19.219885 -0.072401761 -0.10042648 -0.02260449 -0.094174308 -19.219885 0 518100 -19.219885 -19.219885 0.0021820657 0.1186151 -0.007400106 -0.1046688 -19.219885 0 518200 -19.219885 -19.219885 0.00032658763 0.0020447699 0.00058777183 -0.0016527789 -19.219885 0 518300 -19.219885 -19.219885 -0.0011437484 -0.0018603881 -0.00090359649 -0.00066726062 -19.219885 0 518343 -19.219885 -19.219885 -5.4692675e-05 0.00016039948 -6.9374957e-06 -0.00031754001 -19.219885 0 Loop time of 3.79778 on 1 procs for 592 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2192843404 -19.2198851008 -19.2198851008 Force two-norm initial, final = 0.127766 1.59846e-06 Force max component initial, final = 0.125052 1.33807e-06 Final line search alpha, max atom move = 1 1.33807e-06 Iterations, force evaluations = 592 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6408 | 3.6408 | 3.6408 | 0.0 | 95.87 Neigh | 0.040416 | 0.040416 | 0.040416 | 0.0 | 1.06 Comm | 0.030896 | 0.030896 | 0.030896 | 0.0 | 0.81 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.02 Other | | 0.0848 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518343 -19.228662 -19.228662 -10.781977 2.97128 -2.2001148 -33.117096 -19.228662 0 518400 -19.229408 -19.229408 -1.5497136 -0.91934184 0.87651339 -4.6063122 -19.229408 0 518500 -19.229448 -19.229448 0.059488305 0.70701187 -0.43572702 -0.09281993 -19.229448 0 518600 -19.229449 -19.229449 -0.11863864 0.033908003 -0.12152827 -0.26829565 -19.229449 0 518700 -19.229449 -19.229449 0.039486946 0.033392775 0.043486684 0.041581378 -19.229449 0 518800 -19.229449 -19.229449 1.0013639e-05 -9.6594282e-05 3.3517368e-05 9.311783e-05 -19.229449 0 518900 -19.229449 -19.229449 4.8923291e-07 2.8026833e-08 1.0281069e-05 -8.8413972e-06 -19.229449 0 519000 -19.229449 -19.229449 2.0370922e-08 7.8562973e-08 -1.4955269e-07 1.3210249e-07 -19.229449 0 519059 -19.229449 -19.229449 -5.0109628e-08 -2.9348177e-08 -7.1933048e-08 -4.9047659e-08 -19.229449 0 Loop time of 4.47962 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2286615582 -19.2294487277 -19.2294487277 Force two-norm initial, final = 0.14261 4.82792e-10 Force max component initial, final = 0.139497 3.0289e-10 Final line search alpha, max atom move = 0.5 1.51445e-10 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3036 | 4.3036 | 4.3036 | 0.0 | 96.07 Neigh | 0.037869 | 0.037869 | 0.037869 | 0.0 | 0.85 Comm | 0.036478 | 0.036478 | 0.036478 | 0.0 | 0.81 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.02 Other | | 0.1007 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519059 -19.239173 -19.239173 -12.010402 2.8522546 -2.5123077 -36.371153 -19.239173 0 519100 -19.240047 -19.240047 1.5005268 2.9531107 1.6919 -0.14343031 -19.240047 0 519200 -19.240124 -19.240124 0.02404143 0.076399224 -0.041804958 0.037530023 -19.240124 0 519300 -19.240126 -19.240126 -0.012591706 -0.066800659 0.10820838 -0.079182837 -19.240126 0 519400 -19.240126 -19.240126 0.071107723 0.15465151 0.043573543 0.015098113 -19.240126 0 519500 -19.240126 -19.240126 -0.011492191 -0.0081615291 -0.016837143 -0.0094778999 -19.240126 0 519600 -19.240126 -19.240126 0.001429818 0.01098689 -0.0031717188 -0.0035257171 -19.240126 0 519700 -19.240126 -19.240126 0.00065831585 -0.0021097667 -0.00089721368 0.0049819279 -19.240126 0 519800 -19.240126 -19.240126 -5.8986202e-05 -0.00035363961 -0.00081479598 0.00099147698 -19.240126 0 519900 -19.240126 -19.240126 -0.0054610524 -0.0091183049 -0.0027914686 -0.0044733837 -19.240126 0 520000 -19.240126 -19.240126 -4.6608697e-05 0.00018393659 0.00072854318 -0.0010523059 -19.240126 0 520100 -19.240126 -19.240126 0.00038179598 0.00013482632 -1.8259512e-05 0.0010288211 -19.240126 0 520200 -19.240126 -19.240126 -5.052835e-05 -3.515887e-05 4.2439166e-06 -0.0001206701 -19.240126 0 520300 -19.240126 -19.240126 -1.0193276e-07 -1.2263006e-06 -3.2097643e-07 1.2414788e-06 -19.240126 0 520400 -19.240126 -19.240126 2.4829249e-08 2.3113296e-08 3.6624004e-08 1.4750448e-08 -19.240126 0 520423 -19.240126 -19.240126 -2.2192482e-08 -2.338288e-08 -1.4093781e-08 -2.9100785e-08 -19.240126 0 Loop time of 8.50515 on 1 procs for 1364 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2391734583 -19.2401261469 -19.2401261469 Force two-norm initial, final = 0.156448 1.86168e-10 Force max component initial, final = 0.153141 1.22534e-10 Final line search alpha, max atom move = 1 1.22534e-10 Iterations, force evaluations = 1364 2723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1812 | 8.1812 | 8.1812 | 0.0 | 96.19 Neigh | 0.063429 | 0.063429 | 0.063429 | 0.0 | 0.75 Comm | 0.068139 | 0.068139 | 0.068139 | 0.0 | 0.80 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.00 Modify | 0.0014925 | 0.0014925 | 0.0014925 | 0.0 | 0.02 Other | | 0.1906 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 73 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520423 -19.250343 -19.250343 -12.197174 2.8144508 -2.4624772 -36.943496 -19.250343 0 520500 -19.251342 -19.251342 -0.15701977 0.027200809 -0.11843334 -0.37982678 -19.251342 0 520600 -19.251364 -19.251364 -0.027071774 -0.016745377 -0.032944656 -0.031525288 -19.251364 0 520700 -19.251364 -19.251364 0.0072937762 0.042662048 0.036714721 -0.05749544 -19.251364 0 520800 -19.251364 -19.251364 7.8635106e-05 0.0012112542 -0.0021962563 0.0012209075 -19.251364 0 520883 -19.251364 -19.251364 0.00092448107 0.0020694198 0.0026621581 -0.0019581347 -19.251364 0 Loop time of 2.84765 on 1 procs for 460 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2503432309 -19.2513639099 -19.2513639099 Force two-norm initial, final = 0.158903 1.73635e-05 Force max component initial, final = 0.155482 1.11998e-05 Final line search alpha, max atom move = 1 1.11998e-05 Iterations, force evaluations = 460 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7106 | 2.7106 | 2.7106 | 0.0 | 95.19 Neigh | 0.05027 | 0.05027 | 0.05027 | 0.0 | 1.77 Comm | 0.024441 | 0.024441 | 0.024441 | 0.0 | 0.86 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.02 Other | | 0.06179 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47231 ave 47231 max 47231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47231 Ave neighs/atom = 407.164 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520883 -19.261255 -19.261255 -11.7673 2.1834428 -2.4626449 -35.022699 -19.261255 0 520900 -19.262043 -19.262043 -2.1978659 -2.9876505 -3.7337559 0.12780881 -19.262043 0 521000 -19.262174 -19.262174 0.066102646 0.34088706 0.20940735 -0.35198648 -19.262174 0 521100 -19.262176 -19.262176 0.10839893 0.11254006 0.24718091 -0.03452418 -19.262176 0 521200 -19.262179 -19.262179 0.0043795016 0.025563317 -0.03914366 0.026718848 -19.262179 0 521300 -19.262179 -19.262179 -0.048801801 -0.047524782 -0.07750033 -0.021380292 -19.262179 0 521400 -19.262179 -19.262179 -0.017255694 -0.022774031 -0.027371848 -0.0016212037 -19.262179 0 521500 -19.262179 -19.262179 -0.011363061 -0.020751112 -0.013492142 0.00015406991 -19.262179 0 521600 -19.262179 -19.262179 -0.00011872208 0.0006539106 -0.00064377644 -0.00036630041 -19.262179 0 521700 -19.262179 -19.262179 -0.00014206651 -0.0001901536 -0.00016032944 -7.571649e-05 -19.262179 0 521790 -19.262179 -19.262179 -2.178316e-07 -7.8626917e-06 8.3972747e-07 6.3694694e-06 -19.262179 0 Loop time of 5.63224 on 1 procs for 907 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2612547496 -19.2621790429 -19.2621790429 Force two-norm initial, final = 0.15053 5.29461e-08 Force max component initial, final = 0.147332 3.30584e-08 Final line search alpha, max atom move = 1 3.30584e-08 Iterations, force evaluations = 907 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4232 | 5.4232 | 5.4232 | 0.0 | 96.29 Neigh | 0.03655 | 0.03655 | 0.03655 | 0.0 | 0.65 Comm | 0.044685 | 0.044685 | 0.044685 | 0.0 | 0.79 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.00 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.02 Other | | 0.1266 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43490 ave 43490 max 43490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43490 Ave neighs/atom = 374.914 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521790 -19.270473 -19.270473 -10.020242 1.1273125 -1.8974961 -29.290542 -19.270473 0 521800 -19.270908 -19.270908 5.1896671 13.372068 13.232108 -11.035175 -19.270908 0 521900 -19.27108 -19.27108 -0.47250754 -0.6350315 0.17868502 -0.96117616 -19.27108 0 522000 -19.271094 -19.271094 -0.18652522 0.39893289 -0.20292049 -0.75558805 -19.271094 0 522100 -19.271098 -19.271098 0.20798002 0.36401281 -0.065586194 0.32551344 -19.271098 0 522200 -19.271104 -19.271104 0.037208166 0.16161385 0.063175721 -0.11316508 -19.271104 0 522300 -19.271104 -19.271104 -0.00093828365 -0.0042312591 -0.00031460512 0.0017310133 -19.271104 0 522312 -19.271104 -19.271104 -0.00028636563 0.00042826749 -0.00040890948 -0.0008784549 -19.271104 0 Loop time of 3.3613 on 1 procs for 522 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2704734002 -19.2711044401 -19.2711044401 Force two-norm initial, final = 0.125638 6.54148e-06 Force max component initial, final = 0.123168 3.69421e-06 Final line search alpha, max atom move = 1 3.69421e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2219 | 3.2219 | 3.2219 | 0.0 | 95.85 Neigh | 0.036811 | 0.036811 | 0.036811 | 0.0 | 1.10 Comm | 0.027169 | 0.027169 | 0.027169 | 0.0 | 0.81 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.02 Other | | 0.07468 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43490 ave 43490 max 43490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43490 Ave neighs/atom = 374.914 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522312 -19.276221 -19.276221 -6.0293186 0.22354559 -0.76407727 -17.547424 -19.276221 0 522400 -19.276446 -19.276446 -0.01007769 -0.0007361256 -0.019316076 -0.010180869 -19.276446 0 522500 -19.276447 -19.276447 -0.01099039 -0.0058083919 -0.006815661 -0.020347116 -19.276447 0 522600 -19.276447 -19.276447 -0.00027463906 0.0065007643 -0.0043565273 -0.0029681541 -19.276447 0 522700 -19.276447 -19.276447 -0.0051847645 -0.0031374052 -0.0034155637 -0.0090013246 -19.276447 0 522800 -19.276447 -19.276447 -0.00040860985 -0.00015483509 -0.0001224798 -0.00094851466 -19.276447 0 522831 -19.276447 -19.276447 5.5579173e-05 5.4617271e-05 8.629716e-05 2.5823089e-05 -19.276447 0 Loop time of 3.20023 on 1 procs for 519 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2762207823 -19.2764469902 -19.2764469902 Force two-norm initial, final = 0.0751683 5.38397e-07 Force max component initial, final = 0.0737634 3.62704e-07 Final line search alpha, max atom move = 1 3.62704e-07 Iterations, force evaluations = 519 1037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0761 | 3.0761 | 3.0761 | 0.0 | 96.12 Neigh | 0.026978 | 0.026978 | 0.026978 | 0.0 | 0.84 Comm | 0.025513 | 0.025513 | 0.025513 | 0.0 | 0.80 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.02 Other | | 0.07091 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522831 -19.276971 -19.276971 -0.57598017 -0.81815443 0.80048505 -1.7102711 -19.276971 0 522900 -19.276973 -19.276973 0.025877491 0.093257779 0.02096231 -0.036587616 -19.276973 0 523000 -19.276973 -19.276973 -0.0096976811 0.029649765 -0.025446511 -0.033296297 -19.276973 0 523100 -19.276973 -19.276973 0.0021385314 0.011395163 0.0040589481 -0.0090385165 -19.276973 0 523200 -19.276973 -19.276973 0.00077005044 -0.00079862819 0.00044317728 0.0026656022 -19.276973 0 523300 -19.276973 -19.276973 0.0069436006 0.0049431891 0.0080429909 0.0078446219 -19.276973 0 523400 -19.276973 -19.276973 0.0010761446 0.0011220473 0.0022638248 -0.00015743823 -19.276973 0 523500 -19.276973 -19.276973 -9.9398336e-05 0.00012392852 0.00089555596 -0.0013176795 -19.276973 0 523600 -19.276973 -19.276973 -1.9230534e-05 -6.2095626e-06 -2.9685425e-05 -2.1796613e-05 -19.276973 0 523700 -19.276973 -19.276973 6.7184778e-06 -1.9793148e-05 4.4353302e-05 -4.4047209e-06 -19.276973 0 523800 -19.276973 -19.276973 1.1461557e-06 3.3631586e-06 -1.0032034e-06 1.0785119e-06 -19.276973 0 523886 -19.276973 -19.276973 6.7025842e-09 -4.5313707e-08 5.8430017e-08 6.9914422e-09 -19.276973 0 Loop time of 6.62354 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2769711973 -19.2769733809 -19.2769733809 Force two-norm initial, final = 0.00876549 5.15885e-10 Force max component initial, final = 0.00718803 2.45565e-10 Final line search alpha, max atom move = 0.5 1.22783e-10 Iterations, force evaluations = 1055 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4222 | 6.4222 | 6.4222 | 0.0 | 96.96 Neigh | 0.0038409 | 0.0038409 | 0.0038409 | 0.0 | 0.06 Comm | 0.049212 | 0.049212 | 0.049212 | 0.0 | 0.74 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.02 Other | | 0.1469 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523886 -19.272486 -19.272486 5.1805952 -2.0852049 2.3458215 15.281169 -19.272486 0 523900 -19.272612 -19.272612 0.27087598 0.20561997 0.45545756 0.15155041 -19.272612 0 524000 -19.272643 -19.272643 0.034574426 -0.019274406 0.0095801918 0.11341749 -19.272643 0 524100 -19.272643 -19.272643 -0.0012037366 -0.063575845 -0.058641205 0.11860584 -19.272643 0 524200 -19.272643 -19.272643 -0.0098886514 -0.045067911 -0.025618776 0.041020733 -19.272643 0 524300 -19.272643 -19.272643 -0.00010578578 3.1698183e-05 0.00011165732 -0.00046071285 -19.272643 0 524400 -19.272643 -19.272643 -4.2197427e-05 -8.6149304e-05 -7.3237652e-05 3.2794677e-05 -19.272643 0 524500 -19.272643 -19.272643 9.1785275e-06 7.3090189e-06 7.8062907e-06 1.2420273e-05 -19.272643 0 524600 -19.272643 -19.272643 3.2434235e-07 -1.3652599e-06 2.2052623e-06 1.3302473e-07 -19.272643 0 524602 -19.272643 -19.272643 -3.6170824e-09 4.208025e-08 -5.3074428e-08 1.4293042e-10 -19.272643 0 Loop time of 4.55318 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2724863145 -19.2726434296 -19.2726434296 Force two-norm initial, final = 0.0667092 1.82217e-09 Force max component initial, final = 0.0642235 3.99549e-10 Final line search alpha, max atom move = 0.5 1.99775e-10 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3978 | 4.3978 | 4.3978 | 0.0 | 96.59 Neigh | 0.016818 | 0.016818 | 0.016818 | 0.0 | 0.37 Comm | 0.035002 | 0.035002 | 0.035002 | 0.0 | 0.77 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.00 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.02 Other | | 0.1026 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524602 -19.264102 -19.264102 9.9123846 -3.3352875 3.6001397 29.472302 -19.264102 0 524700 -19.264642 -19.264642 -0.044533914 -0.22901896 0.25332159 -0.15790437 -19.264642 0 524800 -19.26465 -19.26465 0.0011733898 -0.1977506 0.13359305 0.067677719 -19.26465 0 524900 -19.264652 -19.264652 0.034676652 -0.11727076 0.18786388 0.033436833 -19.264652 0 525000 -19.264652 -19.264652 0.075026716 0.071196345 0.082807889 0.071075913 -19.264652 0 525100 -19.264652 -19.264652 -0.002383083 -0.00063440537 -0.0020926383 -0.0044222052 -19.264652 0 525200 -19.264652 -19.264652 8.0751104e-05 0.00012301449 -4.8840615e-05 0.00016807943 -19.264652 0 525300 -19.264652 -19.264652 6.7067135e-06 2.3745405e-05 1.8271645e-06 -5.4524294e-06 -19.264652 0 525308 -19.264652 -19.264652 -9.2788655e-09 -3.0078313e-08 4.1064739e-09 -1.864757e-09 -19.264652 0 Loop time of 4.44892 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2641020015 -19.2646520923 -19.2646520923 Force two-norm initial, final = 0.127777 1.15004e-08 Force max component initial, final = 0.123885 2.50378e-09 Final line search alpha, max atom move = 0.5 1.25189e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2706 | 4.2706 | 4.2706 | 0.0 | 95.99 Neigh | 0.041705 | 0.041705 | 0.041705 | 0.0 | 0.94 Comm | 0.036036 | 0.036036 | 0.036036 | 0.0 | 0.81 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.02 Other | | 0.09963 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525308 -19.253799 -19.253799 12.912311 -3.5910016 4.3111713 38.016765 -19.253799 0 525400 -19.254672 -19.254672 0.81960273 1.3658727 0.80096134 0.29197412 -19.254672 0 525500 -19.25468 -19.25468 -0.049936502 -0.019856025 -0.091447981 -0.038505499 -19.25468 0 525600 -19.25468 -19.25468 0.014076718 -0.0017704092 0.046555894 -0.0025553309 -19.25468 0 525700 -19.25468 -19.25468 0.0010314667 -0.0013972279 0.0079430952 -0.0034514672 -19.25468 0 525800 -19.25468 -19.25468 -0.0049181035 -0.012233018 -0.0022963768 -0.00022491556 -19.25468 0 525900 -19.25468 -19.25468 0.00075878663 0.0013300295 0.00059925729 0.00034707308 -19.25468 0 526000 -19.25468 -19.25468 -4.8625057e-05 -4.5749138e-05 -3.6498334e-05 -6.36277e-05 -19.25468 0 526012 -19.25468 -19.25468 5.2463142e-08 6.2853812e-07 7.4593674e-07 -1.2170854e-06 -19.25468 0 Loop time of 4.36921 on 1 procs for 704 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2537986821 -19.2546797461 -19.2546797461 Force two-norm initial, final = 0.164365 1.16366e-08 Force max component initial, final = 0.159846 5.11705e-09 Final line search alpha, max atom move = 0.5 2.55852e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2014 | 4.2014 | 4.2014 | 0.0 | 96.16 Neigh | 0.034181 | 0.034181 | 0.034181 | 0.0 | 0.78 Comm | 0.035003 | 0.035003 | 0.035003 | 0.0 | 0.80 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.02 Other | | 0.09775 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526012 -19.243189 -19.243189 13.580424 -4.2976545 4.2743234 40.764604 -19.243189 0 526100 -19.244162 -19.244162 0.46133994 -1.0786404 0.48082964 1.9818306 -19.244162 0 526200 -19.244181 -19.244181 0.10192588 0.14323176 0.053376214 0.10916967 -19.244181 0 526300 -19.244181 -19.244181 0.033666184 -0.016135706 0.1117817 0.0053525624 -19.244181 0 526400 -19.244181 -19.244181 0.016435564 0.077734619 -0.055047011 0.026619085 -19.244181 0 526500 -19.244182 -19.244182 0.0066708897 0.0065532053 0.0070094756 0.0064499881 -19.244182 0 526600 -19.244182 -19.244182 -9.5462455e-05 -0.0013880749 0.00091317002 0.00018851756 -19.244182 0 526631 -19.244182 -19.244182 -0.00069653389 0.0014875286 -0.00096416873 -0.0026129615 -19.244182 0 Loop time of 3.87346 on 1 procs for 619 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2431887403 -19.2441815213 -19.2441815213 Force two-norm initial, final = 0.176299 1.33024e-05 Force max component initial, final = 0.171465 1.099e-05 Final line search alpha, max atom move = 1 1.099e-05 Iterations, force evaluations = 619 1237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7159 | 3.7159 | 3.7159 | 0.0 | 95.93 Neigh | 0.038385 | 0.038385 | 0.038385 | 0.0 | 0.99 Comm | 0.031714 | 0.031714 | 0.031714 | 0.0 | 0.82 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.00 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.02 Other | | 0.08666 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526631 -19.233246 -19.233246 13.299063 -4.0697678 3.9739677 39.992989 -19.233246 0 526700 -19.234153 -19.234153 0.23270824 -0.40960671 0.48723027 0.62050118 -19.234153 0 526800 -19.234174 -19.234174 0.072295886 0.058835772 0.16213021 -0.0040783268 -19.234174 0 526900 -19.234174 -19.234174 0.033886957 0.2186795 -0.022278867 -0.094739759 -19.234174 0 527000 -19.234174 -19.234174 0.010975541 -0.023691977 0.04329121 0.013327389 -19.234174 0 527100 -19.234174 -19.234174 0.02813591 0.039902884 0.025482042 0.019022805 -19.234174 0 527200 -19.234174 -19.234174 2.5502404e-05 3.1316189e-05 2.9849611e-05 1.5341413e-05 -19.234174 0 527247 -19.234174 -19.234174 5.2090388e-07 -1.5046687e-05 -1.217061e-05 2.8780009e-05 -19.234174 0 Loop time of 3.83512 on 1 procs for 616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2332457258 -19.2341743975 -19.2341743975 Force two-norm initial, final = 0.17276 1.78066e-07 Force max component initial, final = 0.168288 1.21099e-07 Final line search alpha, max atom move = 1 1.21099e-07 Iterations, force evaluations = 616 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6756 | 3.6756 | 3.6756 | 0.0 | 95.84 Neigh | 0.041192 | 0.041192 | 0.041192 | 0.0 | 1.07 Comm | 0.031445 | 0.031445 | 0.031445 | 0.0 | 0.82 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.02 Other | | 0.08601 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 45 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527247 -19.224488 -19.224488 11.791568 -3.904756 3.4792078 35.800251 -19.224488 0 527300 -19.225194 -19.225194 -0.47703768 -1.6727807 -0.97609753 1.2177652 -19.225194 0 527400 -19.225224 -19.225224 0.85068342 0.29761235 0.45649576 1.7979421 -19.225224 0 527500 -19.225236 -19.225236 -0.0037868229 0.20292702 0.29377562 -0.50806312 -19.225236 0 527600 -19.225238 -19.225238 0.14797109 -0.08165984 0.83833426 -0.31276116 -19.225238 0 527700 -19.22524 -19.22524 0.0015872478 0.0025784972 0.015129668 -0.012946422 -19.22524 0 527800 -19.22524 -19.22524 0.011400406 -0.013960533 0.002163325 0.045998426 -19.22524 0 527900 -19.22524 -19.22524 0.0027760909 0.0022918972 0.003283791 0.0027525847 -19.22524 0 528000 -19.22524 -19.22524 0.00016227351 0.00068270965 -0.0001233818 -7.2507326e-05 -19.22524 0 528100 -19.22524 -19.22524 -0.00025027299 -0.0012332124 -0.00053819792 0.0010205914 -19.22524 0 528200 -19.22524 -19.22524 -2.1949354e-05 -7.8659752e-05 6.5879602e-05 -5.3067912e-05 -19.22524 0 528300 -19.22524 -19.22524 -1.2359954e-06 -1.4892024e-06 -2.3168708e-06 9.8086791e-08 -19.22524 0 528308 -19.22524 -19.22524 -2.7374914e-09 7.484007e-08 1.2458072e-07 -2.0763326e-07 -19.22524 0 Loop time of 6.50867 on 1 procs for 1061 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2244884041 -19.2252401061 -19.2252401061 Force two-norm initial, final = 0.154782 6.39019e-09 Force max component initial, final = 0.150707 1.45735e-09 Final line search alpha, max atom move = 0.5 7.28676e-10 Iterations, force evaluations = 1061 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2377 | 6.2377 | 6.2377 | 0.0 | 95.84 Neigh | 0.071731 | 0.071731 | 0.071731 | 0.0 | 1.10 Comm | 0.053372 | 0.053372 | 0.053372 | 0.0 | 0.82 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.00 Modify | 0.0010805 | 0.0010805 | 0.0010805 | 0.0 | 0.02 Other | | 0.1445 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 78 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528308 -19.217114 -19.217114 10.07806 -3.3018534 2.914193 30.62184 -19.217114 0 528400 -19.217657 -19.217657 -0.030241739 -0.36413621 0.014324991 0.259086 -19.217657 0 528500 -19.217664 -19.217664 -0.04671719 -0.048744634 -0.057701259 -0.033705676 -19.217664 0 528600 -19.217664 -19.217664 -0.041218603 -0.087271517 -0.078260078 0.041875786 -19.217664 0 528700 -19.217664 -19.217664 0.002842407 0.01921844 0.0079121587 -0.018603378 -19.217664 0 528800 -19.217664 -19.217664 0.0021119 0.0040647855 0.0052486008 -0.0029776863 -19.217664 0 528900 -19.217664 -19.217664 0.00072927027 0.00099249102 0.0012756563 -8.0336535e-05 -19.217664 0 528991 -19.217664 -19.217664 -1.0998563e-05 -1.486508e-05 -1.1452831e-05 -6.6777773e-06 -19.217664 0 Loop time of 4.23433 on 1 procs for 683 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2171137334 -19.2176643799 -19.2176643799 Force two-norm initial, final = 0.132354 9.70873e-08 Force max component initial, final = 0.128956 6.26246e-08 Final line search alpha, max atom move = 1 6.26246e-08 Iterations, force evaluations = 683 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0731 | 4.0731 | 4.0731 | 0.0 | 96.19 Neigh | 0.033513 | 0.033513 | 0.033513 | 0.0 | 0.79 Comm | 0.033364 | 0.033364 | 0.033364 | 0.0 | 0.79 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.02 Other | | 0.09345 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528991 -19.211215 -19.211215 8.0204878 -2.833884 2.246794 24.648553 -19.211215 0 529000 -19.211461 -19.211461 0.5830995 1.6170867 1.5775391 -1.4453272 -19.211461 0 529100 -19.211573 -19.211573 -0.073999643 0.11672076 0.45965631 -0.798376 -19.211573 0 529200 -19.211576 -19.211576 -0.035281945 -0.027770425 -0.025363283 -0.052712126 -19.211576 0 529300 -19.211576 -19.211576 -0.002709122 -0.0029778137 -0.003980621 -0.0011689314 -19.211576 0 529400 -19.211576 -19.211576 0.00086099002 0.00047405924 0.0010548426 0.0010540683 -19.211576 0 529500 -19.211576 -19.211576 -3.1100329e-05 -6.2661841e-05 -0.00011179879 8.1159644e-05 -19.211576 0 529600 -19.211576 -19.211576 -1.7454056e-06 1.4995936e-08 -2.7526417e-06 -2.4985711e-06 -19.211576 0 529697 -19.211576 -19.211576 -1.1388677e-10 -2.2354867e-10 2.935926e-10 -4.1170426e-10 -19.211576 0 Loop time of 4.49907 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2112147094 -19.211575728 -19.211575728 Force two-norm initial, final = 0.10659 1.12607e-10 Force max component initial, final = 0.103836 2.60625e-11 Final line search alpha, max atom move = 0.5 1.30312e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3283 | 4.3283 | 4.3283 | 0.0 | 96.20 Neigh | 0.034387 | 0.034387 | 0.034387 | 0.0 | 0.76 Comm | 0.035316 | 0.035316 | 0.035316 | 0.0 | 0.78 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.02 Other | | 0.1001 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529697 -19.206806 -19.206806 5.9811842 -2.1820528 1.6741929 18.451413 -19.206806 0 529700 -19.20682 -19.20682 3.2339923 1.9717589 1.5320328 6.1981852 -19.20682 0 529800 -19.207009 -19.207009 0.13621328 0.29908364 0.091943095 0.017613103 -19.207009 0 529900 -19.20701 -19.20701 0.024328675 -0.015284217 0.074821463 0.013448779 -19.20701 0 530000 -19.20701 -19.20701 0.024259012 0.032668635 0.041695436 -0.0015870355 -19.20701 0 530100 -19.20701 -19.20701 -0.005153195 -0.010619959 -0.0053996661 0.0005600404 -19.20701 0 530200 -19.20701 -19.20701 0.0016084314 0.010699469 -0.0095037191 0.0036295448 -19.20701 0 530300 -19.20701 -19.20701 0.00036700837 0.00054442571 0.00016607261 0.0003905268 -19.20701 0 530400 -19.20701 -19.20701 -0.00023649279 -7.4151751e-05 -0.00044620005 -0.00018912656 -19.20701 0 530408 -19.20701 -19.20701 7.361392e-07 2.241039e-05 -1.4792975e-05 -5.4089979e-06 -19.20701 0 Loop time of 4.4015 on 1 procs for 711 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2068062219 -19.2070104173 -19.2070104173 Force two-norm initial, final = 0.0798225 2.93883e-07 Force max component initial, final = 0.0777508 9.44552e-08 Final line search alpha, max atom move = 0.5 4.72276e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2459 | 4.2459 | 4.2459 | 0.0 | 96.46 Neigh | 0.020558 | 0.020558 | 0.020558 | 0.0 | 0.47 Comm | 0.034645 | 0.034645 | 0.034645 | 0.0 | 0.79 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.02 Other | | 0.09947 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530408 -19.203882 -19.203882 3.9539038 -1.6230514 1.1460816 12.338681 -19.203882 0 530500 -19.203973 -19.203973 0.25718352 0.39348285 0.35166912 0.026398594 -19.203973 0 530600 -19.203973 -19.203973 0.00087409235 -0.088485292 0.055832889 0.03527468 -19.203973 0 530700 -19.203973 -19.203973 0.0018140648 0.057638919 -0.052606668 0.00040994372 -19.203973 0 530800 -19.203973 -19.203973 0.0035248719 -0.0078948469 -0.017916617 0.036386079 -19.203973 0 530900 -19.203973 -19.203973 0.0034473601 0.0011493944 0.0088614781 0.00033120764 -19.203973 0 531000 -19.203973 -19.203973 1.3592846e-05 4.3223554e-05 -5.0565706e-05 4.8120691e-05 -19.203973 0 531100 -19.203973 -19.203973 2.5403602e-07 6.8875757e-06 -5.6486127e-06 -4.7685491e-07 -19.203973 0 531114 -19.203973 -19.203973 -5.0508215e-10 -8.9627531e-09 7.6336615e-09 -1.861548e-10 -19.203973 0 Loop time of 4.48847 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2038819695 -19.2039734058 -19.2039734058 Force two-norm initial, final = 0.0534618 2.54512e-09 Force max component initial, final = 0.0520037 5.86002e-10 Final line search alpha, max atom move = 0.5 2.93001e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3361 | 4.3361 | 4.3361 | 0.0 | 96.60 Neigh | 0.015254 | 0.015254 | 0.015254 | 0.0 | 0.34 Comm | 0.03485 | 0.03485 | 0.03485 | 0.0 | 0.78 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.00 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.02 Other | | 0.1014 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531114 -19.202428 -19.202428 2.1168658 -0.48775277 0.63872345 6.1996267 -19.202428 0 531200 -19.202451 -19.202451 0.13806699 0.2203073 0.1072607 0.086632984 -19.202451 0 531300 -19.202452 -19.202452 0.085228431 0.10400703 0.10422903 0.047449233 -19.202452 0 531400 -19.202452 -19.202452 0.023766578 0.023761366 0.041377457 0.0061609105 -19.202452 0 531500 -19.202452 -19.202452 -0.0026476265 -0.0031697119 -0.0010842545 -0.003688913 -19.202452 0 531600 -19.202452 -19.202452 0.0016278611 0.0013926628 0.0019478837 0.0015430369 -19.202452 0 531601 -19.202452 -19.202452 -8.6371479e-05 -0.00011002834 0.0003513732 -0.0005004593 -19.202452 0 Loop time of 3.0356 on 1 procs for 487 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2024283509 -19.2024517694 -19.2024517694 Force two-norm initial, final = 0.026745 3.34691e-06 Force max component initial, final = 0.0261332 2.10958e-06 Final line search alpha, max atom move = 1 2.10958e-06 Iterations, force evaluations = 487 973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9381 | 2.9381 | 2.9381 | 0.0 | 96.79 Neigh | 0.0047395 | 0.0047395 | 0.0047395 | 0.0 | 0.16 Comm | 0.023327 | 0.023327 | 0.023327 | 0.0 | 0.77 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.02 Other | | 0.06872 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531601 -19.202433 -19.202433 0.032254494 -0.015508832 0.01065183 0.10162048 -19.202433 0 531700 -19.202433 -19.202433 -2.9444095e-05 -0.0013119156 -0.00047698066 0.001700564 -19.202433 0 531800 -19.202433 -19.202433 0.0002086461 0.00013708634 0.00034895897 0.00013989301 -19.202433 0 531900 -19.202433 -19.202433 -0.00044442464 -0.00013364271 -0.00047559483 -0.00072403637 -19.202433 0 531956 -19.202433 -19.202433 8.2389838e-08 1.7768452e-07 5.1775147e-07 -4.4826648e-07 -19.202433 0 Loop time of 2.20979 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2024333633 -19.2024333706 -19.2024333706 Force two-norm initial, final = 0.000443493 1.84008e-07 Force max component initial, final = 0.000428392 4.07569e-08 Final line search alpha, max atom move = 0.5 2.03784e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1431 | 2.1431 | 2.1431 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016626 | 0.016626 | 0.016626 | 0.0 | 0.75 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.02 Other | | 0.04957 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531956 -19.203902 -19.203902 -1.8923008 0.72147427 -0.54332125 -5.8550553 -19.203902 0 532000 -19.203923 -19.203923 0.28689402 0.1755844 0.74012936 -0.055031687 -19.203923 0 532100 -19.203923 -19.203923 -0.031153121 -0.0094165071 -0.061229716 -0.02281314 -19.203923 0 532200 -19.203923 -19.203923 0.008361629 0.011916463 0.0061755557 0.0069928683 -19.203923 0 532300 -19.203923 -19.203923 -0.0055899311 -0.021475453 0.0028450341 0.0018606257 -19.203923 0 532362 -19.203923 -19.203923 -3.9266421e-05 6.4128893e-05 -9.7253407e-05 -8.467475e-05 -19.203923 0 Loop time of 2.58156 on 1 procs for 406 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2039021242 -19.2039233877 -19.2039233877 Force two-norm initial, final = 0.0253357 1.37033e-06 Force max component initial, final = 0.0246826 4.09956e-07 Final line search alpha, max atom move = 0.5 2.04978e-07 Iterations, force evaluations = 406 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4946 | 2.4946 | 2.4946 | 0.0 | 96.63 Neigh | 0.0087368 | 0.0087368 | 0.0087368 | 0.0 | 0.34 Comm | 0.019876 | 0.019876 | 0.019876 | 0.0 | 0.77 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.00 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.02 Other | | 0.05778 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532362 -19.206838 -19.206838 -3.7646844 1.3999635 -1.1315953 -11.562421 -19.206838 0 532400 -19.206916 -19.206916 0.22365232 0.0046202661 0.85767505 -0.19133837 -19.206916 0 532500 -19.20692 -19.20692 0.21061676 0.00030342354 0.45500963 0.17653722 -19.20692 0 532600 -19.206922 -19.206922 0.055737886 0.016496926 0.21658627 -0.065869533 -19.206922 0 532700 -19.206922 -19.206922 0.053313303 -0.12457571 0.13444946 0.15006616 -19.206922 0 532800 -19.206924 -19.206924 0.038446385 -0.098242433 0.16093211 0.05264948 -19.206924 0 532900 -19.206924 -19.206924 0.0037082396 0.0085196877 -0.0042454395 0.0068504706 -19.206924 0 533000 -19.206924 -19.206924 0.016654728 0.021749249 0.032515595 -0.0043006614 -19.206924 0 533100 -19.206924 -19.206924 0.00029830017 -0.0037209253 0.0010471032 0.0035687226 -19.206924 0 533200 -19.206924 -19.206924 0.000344728 0.00047297426 0.00064467421 -8.3464469e-05 -19.206924 0 533300 -19.206924 -19.206924 3.3408871e-06 5.728063e-06 -8.0756994e-06 1.2370298e-05 -19.206924 0 533400 -19.206924 -19.206924 4.8178223e-08 -4.8307976e-07 5.8299544e-09 6.2178447e-07 -19.206924 0 533456 -19.206924 -19.206924 2.0621201e-08 -1.5233481e-08 1.8417245e-08 5.867984e-08 -19.206924 0 Loop time of 6.85386 on 1 procs for 1094 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2068382322 -19.2069237029 -19.2069237029 Force two-norm initial, final = 0.050052 9.47417e-10 Force max component initial, final = 0.0487392 2.47354e-10 Final line search alpha, max atom move = 0.5 1.23677e-10 Iterations, force evaluations = 1094 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6352 | 6.6352 | 6.6352 | 0.0 | 96.81 Neigh | 0.012738 | 0.012738 | 0.012738 | 0.0 | 0.19 Comm | 0.051614 | 0.051614 | 0.051614 | 0.0 | 0.75 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.0012228 | 0.0012228 | 0.0012228 | 0.0 | 0.02 Other | | 0.1528 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533456 -19.211255 -19.211255 -5.4708351 1.9551798 -1.5050356 -16.86265 -19.211255 0 533500 -19.211435 -19.211435 -0.030302426 -3.0300033 0.80019423 2.1389018 -19.211435 0 533600 -19.211442 -19.211442 0.087076261 0.34684993 0.04829976 -0.13392091 -19.211442 0 533700 -19.211442 -19.211442 0.10673987 0.17843181 0.042705425 0.099082388 -19.211442 0 533800 -19.211443 -19.211443 0.081281862 -0.12850997 0.030176031 0.34217952 -19.211443 0 533900 -19.211444 -19.211444 -0.019220732 -0.03695947 -0.026193528 0.0054908025 -19.211444 0 534000 -19.211444 -19.211444 0.011040509 0.0027600573 0.0094732334 0.020888236 -19.211444 0 534100 -19.211444 -19.211444 -0.0005637404 0.00019183851 -0.0012581239 -0.00062493583 -19.211444 0 534178 -19.211444 -19.211444 0.00069681593 0.0004240649 0.00092293686 0.00074344603 -19.211444 0 Loop time of 4.48335 on 1 procs for 722 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2112553721 -19.211444262 -19.211444262 Force two-norm initial, final = 0.0729231 5.34333e-06 Force max component initial, final = 0.0710713 3.88919e-06 Final line search alpha, max atom move = 1 3.88919e-06 Iterations, force evaluations = 722 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3283 | 4.3283 | 4.3283 | 0.0 | 96.54 Neigh | 0.019198 | 0.019198 | 0.019198 | 0.0 | 0.43 Comm | 0.034659 | 0.034659 | 0.034659 | 0.0 | 0.77 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.00 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.02 Other | | 0.1002 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534178 -19.217155 -19.217155 -7.3250725 2.4523166 -2.0163785 -22.411156 -19.217155 0 534200 -19.217446 -19.217446 0.7266472 0.51099574 6.903545 -5.2345991 -19.217446 0 534300 -19.217475 -19.217475 0.38256211 0.72884118 0.14640538 0.27243976 -19.217475 0 534400 -19.21748 -19.21748 0.14445066 0.1708103 -0.153297 0.41583869 -19.21748 0 534500 -19.217482 -19.217482 -0.18984968 -0.43943759 0.0471084 -0.17721985 -19.217482 0 534600 -19.217488 -19.217488 -0.014114409 -0.010978631 -0.012098001 -0.019266593 -19.217488 0 534700 -19.217488 -19.217488 0.00063857396 0.00058857957 0.00037705485 0.00095008745 -19.217488 0 534768 -19.217488 -19.217488 -5.3197806e-05 -0.00022241756 -1.6535279e-05 7.9359423e-05 -19.217488 0 Loop time of 3.75468 on 1 procs for 590 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2171550378 -19.2174876121 -19.2174876121 Force two-norm initial, final = 0.0968064 1.29769e-06 Force max component initial, final = 0.0944373 9.36943e-07 Final line search alpha, max atom move = 1 9.36943e-07 Iterations, force evaluations = 590 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6155 | 3.6155 | 3.6155 | 0.0 | 96.29 Neigh | 0.025372 | 0.025372 | 0.025372 | 0.0 | 0.68 Comm | 0.029232 | 0.029232 | 0.029232 | 0.0 | 0.78 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.00 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.02 Other | | 0.0838 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534768 -19.224529 -19.224529 -8.7363356 2.8635014 -2.3999717 -26.672536 -19.224529 0 534800 -19.22498 -19.22498 0.32732485 0.15099229 0.43142045 0.39956182 -19.22498 0 534900 -19.225022 -19.225022 0.43132304 0.46513898 0.77226812 0.056562012 -19.225022 0 535000 -19.225025 -19.225025 0.084962811 0.018014155 -0.017587583 0.25446186 -19.225025 0 535100 -19.225026 -19.225026 0.037500474 0.11407708 -0.068337682 0.066762018 -19.225026 0 535200 -19.225026 -19.225026 0.094117777 0.083925965 0.091967145 0.10646022 -19.225026 0 535300 -19.225026 -19.225026 -0.0067537885 -0.0041787947 -0.0014622495 -0.014620321 -19.225026 0 535400 -19.225026 -19.225026 0.0012375852 0.001646122 0.0012822819 0.00078435159 -19.225026 0 535474 -19.225026 -19.225026 2.5046987e-07 -6.3421149e-07 -8.9742999e-08 1.4753641e-06 -19.225026 0 Loop time of 4.4265 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2245287378 -19.2250259919 -19.2250259919 Force two-norm initial, final = 0.115251 3.32025e-07 Force max component initial, final = 0.112363 8.17548e-08 Final line search alpha, max atom move = 0.5 4.08774e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2603 | 4.2603 | 4.2603 | 0.0 | 96.24 Neigh | 0.031921 | 0.031921 | 0.031921 | 0.0 | 0.72 Comm | 0.034835 | 0.034835 | 0.034835 | 0.0 | 0.79 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.02 Other | | 0.09847 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535474 -19.233255 -19.233255 -10.046532 3.322139 -2.7981306 -30.663604 -19.233255 0 535500 -19.233849 -19.233849 -0.62558823 -1.5346138 -2.0135759 1.671425 -19.233849 0 535600 -19.233922 -19.233922 0.025874548 0.24329822 -0.77070062 0.60502604 -19.233922 0 535700 -19.233925 -19.233925 0.0069746709 -0.11329976 0.084440219 0.049783558 -19.233925 0 535800 -19.233925 -19.233925 -0.11779791 0.043189438 -0.1354684 -0.26111476 -19.233925 0 535900 -19.233926 -19.233926 0.017175684 0.022298862 0.0088109933 0.020417198 -19.233926 0 536000 -19.233926 -19.233926 0.002754405 0.0011600678 -0.0035999687 0.010703116 -19.233926 0 536100 -19.233926 -19.233926 -0.00046721128 -0.0018134523 -0.00027171176 0.00068353022 -19.233926 0 536200 -19.233926 -19.233926 -0.0001569417 0.00081825137 -0.00086638154 -0.00042269492 -19.233926 0 536219 -19.233926 -19.233926 0.00086382248 0.0010234512 0.0007654264 0.00080258986 -19.233926 0 Loop time of 4.72005 on 1 procs for 745 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2332546347 -19.2339260737 -19.2339260737 Force two-norm initial, final = 0.132519 6.4136e-06 Force max component initial, final = 0.129134 4.30813e-06 Final line search alpha, max atom move = 1 4.30813e-06 Iterations, force evaluations = 745 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5151 | 4.5151 | 4.5151 | 0.0 | 95.66 Neigh | 0.058109 | 0.058109 | 0.058109 | 0.0 | 1.23 Comm | 0.039418 | 0.039418 | 0.039418 | 0.0 | 0.84 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.02 Other | | 0.1065 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 64 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536219 -19.243079 -19.243079 -11.178417 3.4711752 -3.1801 -33.826326 -19.243079 0 536300 -19.243878 -19.243878 -0.66631332 1.794386 -1.7474146 -2.0459114 -19.243878 0 536400 -19.243902 -19.243902 -0.25563483 -1.2535652 -0.028634117 0.51529486 -19.243902 0 536500 -19.243904 -19.243904 -0.034662421 -0.12090735 0.070609477 -0.053689386 -19.243904 0 536600 -19.243904 -19.243904 0.009126772 -0.017467504 0.12486739 -0.080019567 -19.243904 0 536700 -19.243905 -19.243905 0.0026383948 0.0071485457 0.0049774302 -0.0042107914 -19.243905 0 536800 -19.243905 -19.243905 0.0088186154 0.015437408 0.018635017 -0.0076165798 -19.243905 0 536900 -19.243905 -19.243905 0.016776216 0.031308888 0.0057924993 0.013227262 -19.243905 0 537000 -19.243905 -19.243905 -0.00010617341 4.9560991e-05 -0.00023408525 -0.00013399596 -19.243905 0 537100 -19.243905 -19.243905 -2.9931903e-05 -7.208856e-05 1.1793879e-05 -2.9501029e-05 -19.243905 0 537120 -19.243905 -19.243905 -0.00011211139 -8.113811e-05 -9.2367023e-05 -0.00016282904 -19.243905 0 Loop time of 5.78798 on 1 procs for 901 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2430791978 -19.2439045577 -19.2439045577 Force two-norm initial, final = 0.146094 1.16266e-06 Force max component initial, final = 0.1424 6.85497e-07 Final line search alpha, max atom move = 1 6.85497e-07 Iterations, force evaluations = 901 1801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5563 | 5.5563 | 5.5563 | 0.0 | 96.00 Neigh | 0.053986 | 0.053986 | 0.053986 | 0.0 | 0.93 Comm | 0.046759 | 0.046759 | 0.046759 | 0.0 | 0.81 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.00 Modify | 0.0010335 | 0.0010335 | 0.0010335 | 0.0 | 0.02 Other | | 0.1297 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537120 -19.253506 -19.253506 -11.699202 3.3547352 -3.6261733 -34.826168 -19.253506 0 537200 -19.254382 -19.254382 0.39940168 -0.36098527 1.7674713 -0.20828097 -19.254382 0 537300 -19.254395 -19.254395 0.01925709 0.039857771 -0.012560132 0.030473632 -19.254395 0 537400 -19.254395 -19.254395 -0.0074849405 0.003016478 -0.014995502 -0.010475797 -19.254395 0 537500 -19.254395 -19.254395 0.0010294251 0.0013812849 -0.0031113766 0.0048183668 -19.254395 0 537600 -19.254395 -19.254395 -0.00096283897 -0.00056842076 -0.0014802318 -0.00083986439 -19.254395 0 537700 -19.254395 -19.254395 4.2719374e-05 0.00067939948 -3.4446838e-05 -0.00051679452 -19.254395 0 537800 -19.254395 -19.254395 0.00063941914 0.00065116593 0.0004550294 0.0008120621 -19.254395 0 537900 -19.254395 -19.254395 -0.00013839208 -0.00011873925 -0.00015914397 -0.00013729302 -19.254395 0 538000 -19.254395 -19.254395 1.0926642e-06 -9.2405669e-06 1.1031791e-05 1.4867687e-06 -19.254395 0 538100 -19.254395 -19.254395 2.6112493e-06 5.1791093e-06 1.5644988e-06 1.0901399e-06 -19.254395 0 538200 -19.254395 -19.254395 -1.1777635e-06 -1.2769591e-06 -1.0698323e-06 -1.1864993e-06 -19.254395 0 538300 -19.254395 -19.254395 -1.0102693e-08 -1.8415544e-08 -5.5664986e-09 -6.3260371e-09 -19.254395 0 538400 -19.254395 -19.254395 1.7639414e-09 8.3394807e-10 3.3289032e-09 1.1289731e-09 -19.254395 0 538414 -19.254395 -19.254395 -3.6432371e-10 -5.8715607e-10 -1.395681e-10 -3.6624695e-10 -19.254395 0 Loop time of 8.11228 on 1 procs for 1294 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2535057483 -19.2543948707 -19.2543948707 Force two-norm initial, final = 0.150456 3.15946e-12 Force max component initial, final = 0.146549 2.46943e-12 Final line search alpha, max atom move = 1 2.46943e-12 Iterations, force evaluations = 1294 2584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8167 | 7.8167 | 7.8167 | 0.0 | 96.36 Neigh | 0.047228 | 0.047228 | 0.047228 | 0.0 | 0.58 Comm | 0.063906 | 0.063906 | 0.063906 | 0.0 | 0.79 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.00 Modify | 0.0014615 | 0.0014615 | 0.0014615 | 0.0 | 0.02 Other | | 0.1827 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538414 -19.263609 -19.263609 -11.099089 3.1621873 -3.7661168 -32.693337 -19.263609 0 538500 -19.264381 -19.264381 0.076740465 -0.071450159 0.03859106 0.26308049 -19.264381 0 538600 -19.264405 -19.264405 0.0051827871 0.0041004044 0.08735971 -0.075911754 -19.264405 0 538700 -19.264405 -19.264405 0.0013286211 -0.0050496855 0.04831642 -0.039280872 -19.264405 0 538800 -19.264406 -19.264406 -0.049040076 -0.033998033 -0.053534312 -0.059587884 -19.264406 0 538900 -19.264406 -19.264406 -0.0061769983 -0.0055613621 -0.0039574535 -0.0090121792 -19.264406 0 539000 -19.264406 -19.264406 -0.0010936769 -0.0020121694 -0.00070654431 -0.00056231694 -19.264406 0 539100 -19.264406 -19.264406 0.00055176266 -0.0012047301 0.00098683533 0.0018731828 -19.264406 0 539200 -19.264406 -19.264406 0.00072204572 0.00062052007 0.00087784589 0.0006677712 -19.264406 0 539300 -19.264406 -19.264406 -6.500705e-05 -0.00050476995 0.0001620758 0.000147673 -19.264406 0 539400 -19.264406 -19.264406 -1.9713669e-05 -4.1169253e-05 3.7777384e-06 -2.1749493e-05 -19.264406 0 539500 -19.264406 -19.264406 -3.8054235e-06 -2.6046126e-06 -8.6934437e-06 -1.1821423e-07 -19.264406 0 539600 -19.264406 -19.264406 -2.1981697e-06 -2.7449718e-06 -4.3801717e-06 5.3063436e-07 -19.264406 0 539618 -19.264406 -19.264406 -1.6083401e-06 -3.1144828e-06 -2.6264788e-06 9.1594131e-07 -19.264406 0 Loop time of 7.64164 on 1 procs for 1204 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2636090029 -19.2644057043 -19.2644057043 Force two-norm initial, final = 0.14142 1.77556e-08 Force max component initial, final = 0.137517 1.30935e-08 Final line search alpha, max atom move = 1 1.30935e-08 Iterations, force evaluations = 1204 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3485 | 7.3485 | 7.3485 | 0.0 | 96.16 Neigh | 0.058729 | 0.058729 | 0.058729 | 0.0 | 0.77 Comm | 0.060705 | 0.060705 | 0.060705 | 0.0 | 0.79 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0013487 | 0.0013487 | 0.0013487 | 0.0 | 0.02 Other | | 0.1721 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43490 ave 43490 max 43490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43490 Ave neighs/atom = 374.914 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539618 -19.271964 -19.271964 -9.0216761 2.6974127 -3.2204538 -26.541987 -19.271964 0 539700 -19.272477 -19.272477 1.214701 0.89829832 2.1649099 0.58089486 -19.272477 0 539800 -19.272483 -19.272483 0.04901542 -0.035471068 0.010195712 0.17232162 -19.272483 0 539900 -19.272483 -19.272483 0.069726793 0.16157992 0.050028017 -0.0024275629 -19.272483 0 540000 -19.272483 -19.272483 0.0017925964 0.012184234 0.01115822 -0.017964665 -19.272483 0 540100 -19.272483 -19.272483 0.0021993755 0.0067636491 -0.0078863151 0.0077207925 -19.272483 0 540200 -19.272483 -19.272483 -0.0202352 -0.022652859 -0.020396461 -0.017656279 -19.272483 0 540300 -19.272483 -19.272483 0.00088208196 -0.0037607225 0.0099770149 -0.0035700465 -19.272483 0 540400 -19.272483 -19.272483 -3.7335202e-05 -3.2498426e-05 -5.6471196e-05 -2.3035984e-05 -19.272483 0 540476 -19.272483 -19.272483 -7.9476292e-05 -4.2982487e-05 -0.00018064666 -1.4799725e-05 -19.272483 0 Loop time of 5.37606 on 1 procs for 858 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2719635706 -19.2724828395 -19.2724828395 Force two-norm initial, final = 0.114918 7.86066e-07 Force max component initial, final = 0.111601 7.59393e-07 Final line search alpha, max atom move = 1 7.59393e-07 Iterations, force evaluations = 858 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1652 | 5.1652 | 5.1652 | 0.0 | 96.08 Neigh | 0.048237 | 0.048237 | 0.048237 | 0.0 | 0.90 Comm | 0.042783 | 0.042783 | 0.042783 | 0.0 | 0.80 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.00 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.02 Other | | 0.1187 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43498 ave 43498 max 43498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43498 Ave neighs/atom = 374.983 Neighbor list builds = 53 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540476 -19.276788 -19.276788 -5.0202149 1.9902952 -2.2320958 -14.818844 -19.276788 0 540500 -19.27693 -19.27693 -0.15251179 -0.27796587 0.23427914 -0.41384864 -19.27693 0 540600 -19.276949 -19.276949 0.034926195 0.082992733 0.086166089 -0.064380236 -19.276949 0 540700 -19.276949 -19.276949 0.064553135 0.11710885 0.16073643 -0.084185871 -19.276949 0 540800 -19.276949 -19.276949 0.011956536 -0.04445789 0.025328805 0.054998693 -19.276949 0 540900 -19.276949 -19.276949 -0.00050761437 -0.00029600736 -0.00042171711 -0.00080511863 -19.276949 0 540996 -19.276949 -19.276949 -0.0001625212 -0.00019341921 0.00012473262 -0.000418877 -19.276949 0 Loop time of 3.29887 on 1 procs for 520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2767877576 -19.2769489133 -19.2769489133 Force two-norm initial, final = 0.064651 4.90604e-06 Force max component initial, final = 0.0622901 1.7608e-06 Final line search alpha, max atom move = 1 1.7608e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1824 | 3.1824 | 3.1824 | 0.0 | 96.47 Neigh | 0.017186 | 0.017186 | 0.017186 | 0.0 | 0.52 Comm | 0.025428 | 0.025428 | 0.025428 | 0.0 | 0.77 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.02 Other | | 0.07315 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540996 -19.276579 -19.276579 0.44524148 0.99726869 -0.81982802 1.1582838 -19.276579 0 541000 -19.276579 -19.276579 -1.3269264 -1.5620367 -1.636935 -0.78180739 -19.276579 0 541100 -19.27658 -19.27658 -0.078917324 -0.079401902 -0.061733187 -0.095616883 -19.27658 0 541200 -19.27658 -19.27658 -0.013964366 -0.0097661214 -0.031841756 -0.00028521933 -19.27658 0 541300 -19.27658 -19.27658 -0.00038407419 -0.00050165765 -0.00038393326 -0.00026663165 -19.27658 0 541400 -19.27658 -19.27658 0.00010477691 0.00045563185 1.2538988e-05 -0.00015384012 -19.27658 0 541500 -19.27658 -19.27658 0.00016763416 0.00026226602 7.8257951e-05 0.00016237851 -19.27658 0 541600 -19.27658 -19.27658 -6.7144862e-06 -2.1648581e-05 5.9965506e-06 -4.4914278e-06 -19.27658 0 541700 -19.27658 -19.27658 9.1977055e-08 -4.8089668e-06 -3.7760727e-06 8.8609707e-06 -19.27658 0 541712 -19.27658 -19.27658 1.4249986e-07 3.5346389e-07 -1.1682509e-07 1.9086078e-07 -19.27658 0 Loop time of 4.59307 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2765786821 -19.2765796574 -19.2765796574 Force two-norm initial, final = 0.00734738 6.27383e-09 Force max component initial, final = 0.00486801 1.48553e-09 Final line search alpha, max atom move = 0.5 7.42763e-10 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4574 | 4.4574 | 4.4574 | 0.0 | 97.05 Neigh | 0.0019281 | 0.0019281 | 0.0019281 | 0.0 | 0.04 Comm | 0.032985 | 0.032985 | 0.032985 | 0.0 | 0.72 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.02 Other | | 0.09974 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46010 ave 46010 max 46010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46010 Ave neighs/atom = 396.638 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541712 -19.271143 -19.271143 6.4159033 -0.04961434 0.82529381 18.47203 -19.271143 0 541800 -19.271357 -19.271357 -0.1756707 0.053669194 0.11445907 -0.69514036 -19.271357 0 541900 -19.271364 -19.271364 -0.29213456 -0.13994615 -0.69937321 -0.037084307 -19.271364 0 542000 -19.271367 -19.271367 0.17160376 0.045189583 0.34872223 0.12089947 -19.271367 0 542100 -19.271368 -19.271368 0.099987804 0.070882441 0.10554996 0.12353101 -19.271368 0 542200 -19.271368 -19.271368 0.0098703401 0.0063676565 0.021380089 0.0018632747 -19.271368 0 542300 -19.271368 -19.271368 0.016596023 0.011369548 0.02289723 0.01552129 -19.271368 0 542400 -19.271368 -19.271368 0.00017933595 0.00030065384 0.0010294321 -0.00079207813 -19.271368 0 542500 -19.271368 -19.271368 -8.1733364e-05 0.00017693886 -0.00014598802 -0.00027615093 -19.271368 0 542600 -19.271368 -19.271368 -0.00015353351 6.8744989e-05 -0.00019497146 -0.00033437405 -19.271368 0 542700 -19.271368 -19.271368 -9.5763045e-06 9.6290753e-06 2.1317578e-06 -4.0489747e-05 -19.271368 0 542726 -19.271368 -19.271368 -5.9842067e-05 2.2882304e-05 -3.7860987e-05 -0.00016454752 -19.271368 0 Loop time of 6.41275 on 1 procs for 1014 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2711425621 -19.2713683579 -19.2713683579 Force two-norm initial, final = 0.0791184 7.23856e-07 Force max component initial, final = 0.0776349 6.91534e-07 Final line search alpha, max atom move = 1 6.91534e-07 Iterations, force evaluations = 1014 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1981 | 6.1981 | 6.1981 | 0.0 | 96.65 Neigh | 0.021816 | 0.021816 | 0.021816 | 0.0 | 0.34 Comm | 0.048736 | 0.048736 | 0.048736 | 0.0 | 0.76 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.02 Other | | 0.1427 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542726 -19.261843 -19.261843 11.142747 -1.6023654 2.1588237 32.871782 -19.261843 0 542800 -19.262502 -19.262502 0.34910284 0.55676743 0.048298045 0.44224304 -19.262502 0 542900 -19.262517 -19.262517 0.20113613 0.075401664 0.19329572 0.33471101 -19.262517 0 543000 -19.262518 -19.262518 0.011166721 0.016432976 0.019661031 -0.0025938439 -19.262518 0 543100 -19.262518 -19.262518 -0.007842672 -0.0075303325 -0.0095470783 -0.0064506051 -19.262518 0 543200 -19.262518 -19.262518 0.0010721195 0.0019898104 0.0044612611 -0.0032347131 -19.262518 0 543288 -19.262518 -19.262518 -0.00048020082 -0.00031382824 -0.00021926756 -0.00090750665 -19.262518 0 Loop time of 3.5048 on 1 procs for 562 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2618430273 -19.2625181936 -19.2625181936 Force two-norm initial, final = 0.141096 4.34489e-06 Force max component initial, final = 0.13818 3.81453e-06 Final line search alpha, max atom move = 1 3.81453e-06 Iterations, force evaluations = 562 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3619 | 3.3619 | 3.3619 | 0.0 | 95.92 Neigh | 0.035498 | 0.035498 | 0.035498 | 0.0 | 1.01 Comm | 0.028645 | 0.028645 | 0.028645 | 0.0 | 0.82 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.02 Other | | 0.07797 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543288 -19.250697 -19.250697 14.090462 -2.2331054 3.0041317 41.50036 -19.250697 0 543300 -19.251524 -19.251524 -9.8870287 -10.603785 -9.3094432 -9.7478584 -19.251524 0 543400 -19.251726 -19.251726 -0.22993834 -0.14356647 -0.29785368 -0.24839486 -19.251726 0 543500 -19.251733 -19.251733 -0.0052879572 0.0091996426 -0.024293886 -0.00076962832 -19.251733 0 543600 -19.251733 -19.251733 0.0037933048 0.0031448563 -0.0037899877 0.012025046 -19.251733 0 543700 -19.251734 -19.251734 -0.011558846 -0.0061256666 -0.018516015 -0.010034856 -19.251734 0 543800 -19.251734 -19.251734 0.00028980355 -0.0079042632 0.006541287 0.0022323868 -19.251734 0 543900 -19.251734 -19.251734 0.0038728381 0.0066480533 0.0017776181 0.0031928428 -19.251734 0 544000 -19.251734 -19.251734 0.001000123 -0.0016746797 0.0061772874 -0.0015022388 -19.251734 0 544100 -19.251734 -19.251734 0.00049460704 -0.0010878259 0.0026757314 -0.00010408431 -19.251734 0 544102 -19.251734 -19.251734 -0.00039626986 -4.1399008e-06 -0.00079719494 -0.00038747474 -19.251734 0 Loop time of 5.18464 on 1 procs for 814 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2506968028 -19.2517335447 -19.2517335447 Force two-norm initial, final = 0.178266 4.89527e-06 Force max component initial, final = 0.174508 3.35334e-06 Final line search alpha, max atom move = 1 3.35334e-06 Iterations, force evaluations = 814 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9968 | 4.9968 | 4.9968 | 0.0 | 96.38 Neigh | 0.030153 | 0.030153 | 0.030153 | 0.0 | 0.58 Comm | 0.040564 | 0.040564 | 0.040564 | 0.0 | 0.78 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.02 Other | | 0.1159 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544102 -19.239322 -19.239322 14.788277 -3.2548942 3.295491 44.324235 -19.239322 0 544200 -19.240464 -19.240464 -0.4950641 -0.57660858 -0.41568355 -0.49290018 -19.240464 0 544300 -19.240476 -19.240476 -0.095424578 -0.20845094 -0.018815565 -0.059007231 -19.240476 0 544400 -19.240478 -19.240478 -0.016332401 -0.01427948 0.067460887 -0.10217861 -19.240478 0 544500 -19.240479 -19.240479 -0.095250799 -0.087019982 -0.21200618 0.013273767 -19.240479 0 544600 -19.240479 -19.240479 -0.0019091978 0.00036550834 0.0076768406 -0.013769942 -19.240479 0 544700 -19.240479 -19.240479 0.029508916 0.014196143 0.033830427 0.040500179 -19.240479 0 544800 -19.240479 -19.240479 -0.00030391293 0.00069959348 -0.0028596295 0.0012482972 -19.240479 0 544900 -19.240479 -19.240479 9.2193843e-05 -7.6171582e-05 -0.00052308252 0.00087583563 -19.240479 0 545000 -19.240479 -19.240479 -1.0902088e-05 -1.7406164e-05 -3.1873794e-05 1.6573695e-05 -19.240479 0 545100 -19.240479 -19.240479 -1.6376165e-06 -1.6920729e-06 -1.5809299e-06 -1.6398466e-06 -19.240479 0 545104 -19.240479 -19.240479 -1.4640683e-06 -7.8300344e-08 -1.1130081e-06 -3.2008965e-06 -19.240479 0 Loop time of 6.28627 on 1 procs for 1002 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2393223096 -19.2404789335 -19.2404789335 Force two-norm initial, final = 0.190673 1.66029e-08 Force max component initial, final = 0.186459 1.34644e-08 Final line search alpha, max atom move = 1 1.34644e-08 Iterations, force evaluations = 1002 2001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0565 | 6.0565 | 6.0565 | 0.0 | 96.35 Neigh | 0.03768 | 0.03768 | 0.03768 | 0.0 | 0.60 Comm | 0.049641 | 0.049641 | 0.049641 | 0.0 | 0.79 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 0.02 Other | | 0.1411 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545104 -19.234861 -19.234861 6.8343127 1.6487044 -1.5858977 20.440132 -19.234861 0 545200 -19.235118 -19.235118 -0.093591617 -0.20698746 -0.048954698 -0.024832687 -19.235118 0 545300 -19.235119 -19.235119 0.0023275812 0.0027948706 -0.0051419796 0.0093298526 -19.235119 0 545400 -19.235119 -19.235119 -0.0087523969 -0.012161845 -0.017758406 0.0036630596 -19.235119 0 545500 -19.235119 -19.235119 -0.00025185189 0.00098640196 -0.0011848532 -0.00055710446 -19.235119 0 545527 -19.235119 -19.235119 0.00063435535 0.0007293458 0.00079458646 0.00037913378 -19.235119 0 Loop time of 2.62373 on 1 procs for 423 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.234861374 -19.2351193981 -19.2351193981 Force two-norm initial, final = 0.0880011 6.57184e-06 Force max component initial, final = 0.0860238 3.34491e-06 Final line search alpha, max atom move = 1 3.34491e-06 Iterations, force evaluations = 423 845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5109 | 2.5109 | 2.5109 | 0.0 | 95.70 Neigh | 0.031774 | 0.031774 | 0.031774 | 0.0 | 1.21 Comm | 0.02177 | 0.02177 | 0.02177 | 0.0 | 0.83 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.00 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.02 Other | | 0.0587 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545527 -19.223089 -19.223089 14.577453 -3.3395147 2.4191991 44.652674 -19.223089 0 545600 -19.22418 -19.22418 -0.49991299 -0.56011548 -0.26746506 -0.67215843 -19.22418 0 545700 -19.224223 -19.224223 0.01217648 -0.0030348321 0.01626232 0.023301951 -19.224223 0 545800 -19.224224 -19.224224 0.042511226 0.069185677 0.03746573 0.020882272 -19.224224 0 545900 -19.224224 -19.224224 -0.0025514169 -0.042436031 -0.0028051275 0.037586907 -19.224224 0 546000 -19.224224 -19.224224 0.0015591036 0.0020483991 0.0085686332 -0.0059397214 -19.224224 0 546100 -19.224224 -19.224224 0.0010563784 -0.00010776175 -0.0065951971 0.0098720939 -19.224224 0 546200 -19.224224 -19.224224 -0.00036269068 9.1313192e-05 -0.00016404978 -0.0010153355 -19.224224 0 546300 -19.224224 -19.224224 -0.00019140102 6.5747501e-05 -0.00083017616 0.00019022558 -19.224224 0 546400 -19.224224 -19.224224 0.00017525683 0.00013044555 -0.00065734441 0.0010526693 -19.224224 0 546499 -19.224224 -19.224224 -1.4160194e-05 -0.00025262895 0.00025214998 -4.200161e-05 -19.224224 0 Loop time of 6.15931 on 1 procs for 972 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.22308864 -19.2242237001 -19.2242237001 Force two-norm initial, final = 0.191837 1.63837e-06 Force max component initial, final = 0.187965 1.06403e-06 Final line search alpha, max atom move = 1 1.06403e-06 Iterations, force evaluations = 972 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9125 | 5.9125 | 5.9125 | 0.0 | 95.99 Neigh | 0.057779 | 0.057779 | 0.057779 | 0.0 | 0.94 Comm | 0.049704 | 0.049704 | 0.049704 | 0.0 | 0.81 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.00 Modify | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.02 Other | | 0.1381 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546499 -19.213681 -19.213681 13.053473 -3.2361101 2.534383 39.862145 -19.213681 0 546500 -19.213728 -19.213728 -7.6288984 -10.308154 -8.4161562 -4.1623855 -19.213728 0 546600 -19.214577 -19.214577 0.049903538 0.055574689 -0.54062734 0.63476326 -19.214577 0 546700 -19.214586 -19.214586 -0.16633184 -0.55439479 -0.10244535 0.15784462 -19.214586 0 546800 -19.214588 -19.214588 0.12589938 0.38098786 0.10560031 -0.10889001 -19.214588 0 546900 -19.214591 -19.214591 -0.14326694 -0.48383983 0.15484235 -0.10080335 -19.214591 0 547000 -19.214592 -19.214592 -0.0102537 0.0018101644 -0.016808637 -0.015762628 -19.214592 0 547100 -19.214592 -19.214592 -0.013035723 -0.019954499 -0.0032120426 -0.015940627 -19.214592 0 547200 -19.214592 -19.214592 -0.0022589858 -0.0054887623 -4.5144419e-05 -0.0012430506 -19.214592 0 547300 -19.214592 -19.214592 0.00043839288 -0.00014411766 4.7840898e-05 0.0014114554 -19.214592 0 547309 -19.214592 -19.214592 0.00021986476 0.00057416914 0.00047116633 -0.00038574119 -19.214592 0 Loop time of 5.08431 on 1 procs for 810 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2136811687 -19.2145915832 -19.2145915832 Force two-norm initial, final = 0.171471 3.55578e-06 Force max component initial, final = 0.167877 2.41929e-06 Final line search alpha, max atom move = 1 2.41929e-06 Iterations, force evaluations = 810 1619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8798 | 4.8798 | 4.8798 | 0.0 | 95.98 Neigh | 0.049718 | 0.049718 | 0.049718 | 0.0 | 0.98 Comm | 0.04105 | 0.04105 | 0.04105 | 0.0 | 0.81 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.02 Other | | 0.1127 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547309 -19.205754 -19.205754 10.946917 -3.2242292 1.9551604 34.109821 -19.205754 0 547400 -19.206408 -19.206408 -0.018102436 0.0068578487 0.30362758 -0.36479274 -19.206408 0 547500 -19.206423 -19.206423 0.021511496 0.0023330872 0.054136865 0.0080645364 -19.206423 0 547600 -19.206423 -19.206423 0.014305593 -0.050520469 0.13087769 -0.037440443 -19.206423 0 547700 -19.206423 -19.206423 0.018300663 -0.039825125 0.023207712 0.071519403 -19.206423 0 547800 -19.206423 -19.206423 0.0038000038 0.0019519179 0.0088913858 0.00055670775 -19.206423 0 547900 -19.206423 -19.206423 -0.0022746384 -0.0029136078 -0.0013423895 -0.0025679179 -19.206423 0 548000 -19.206423 -19.206423 3.2408247e-05 -2.1053436e-05 3.7191914e-05 8.1086262e-05 -19.206423 0 548020 -19.206423 -19.206423 -5.1978859e-09 -1.7679581e-05 6.5055977e-06 1.115839e-05 -19.206423 0 Loop time of 4.44729 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2057541232 -19.2064228419 -19.2064228419 Force two-norm initial, final = 0.146853 1.46637e-07 Force max component initial, final = 0.143713 7.45201e-08 Final line search alpha, max atom move = 0.5 3.72601e-08 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2744 | 4.2744 | 4.2744 | 0.0 | 96.11 Neigh | 0.037216 | 0.037216 | 0.037216 | 0.0 | 0.84 Comm | 0.035516 | 0.035516 | 0.035516 | 0.0 | 0.80 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.02 Other | | 0.09925 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548020 -19.199319 -19.199319 8.9232469 -2.6917509 1.5809162 27.880575 -19.199319 0 548100 -19.199762 -19.199762 0.44338513 0.61208266 0.3135858 0.40448694 -19.199762 0 548200 -19.199767 -19.199767 -0.029515473 -0.13023535 0.093583457 -0.051894524 -19.199767 0 548300 -19.199769 -19.199769 0.04175564 0.13870586 0.024992906 -0.038431846 -19.199769 0 548400 -19.19977 -19.19977 0.00013944615 -0.0013733336 -0.0022623746 0.0040540466 -19.19977 0 548500 -19.19977 -19.19977 0.0022063055 0.0074750946 -0.002959281 0.002103103 -19.19977 0 548600 -19.19977 -19.19977 -0.00042430572 -0.0001539209 -0.0005337741 -0.00058522216 -19.19977 0 548669 -19.19977 -19.19977 -0.00031358791 -0.0005566791 -7.8273442e-05 -0.00030581118 -19.19977 0 Loop time of 4.00542 on 1 procs for 649 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1993187045 -19.1997701776 -19.1997701776 Force two-norm initial, final = 0.120065 3.0854e-06 Force max component initial, final = 0.117511 2.34711e-06 Final line search alpha, max atom move = 1 2.34711e-06 Iterations, force evaluations = 649 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.856 | 3.856 | 3.856 | 0.0 | 96.27 Neigh | 0.027994 | 0.027994 | 0.027994 | 0.0 | 0.70 Comm | 0.031646 | 0.031646 | 0.031646 | 0.0 | 0.79 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.00 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.02 Other | | 0.08902 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548669 -19.194361 -19.194361 6.8548914 -2.1503374 1.181999 21.533013 -19.194361 0 548700 -19.194613 -19.194613 -0.62011429 -0.57254792 -0.57972066 -0.7080743 -19.194613 0 548800 -19.194634 -19.194634 0.020289171 0.016292302 0.021781177 0.022794035 -19.194634 0 548900 -19.194634 -19.194634 0.033280554 0.030687114 0.0047045812 0.064449968 -19.194634 0 549000 -19.194634 -19.194634 0.00093687711 0.0018192628 0.0021918535 -0.001200485 -19.194634 0 549100 -19.194634 -19.194634 0.0023610333 0.0098998395 0.00073031955 -0.003547059 -19.194634 0 549200 -19.194634 -19.194634 0.00068001687 -0.00072920425 0.00077358518 0.0019956697 -19.194634 0 549234 -19.194634 -19.194634 0.00080508263 0.00081798694 0.00053459534 0.0010626656 -19.194634 0 Loop time of 3.49071 on 1 procs for 565 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1943614374 -19.1946339502 -19.1946339502 Force two-norm initial, final = 0.0927566 6.22408e-06 Force max component initial, final = 0.0907856 4.48031e-06 Final line search alpha, max atom move = 1 4.48031e-06 Iterations, force evaluations = 565 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3617 | 3.3617 | 3.3617 | 0.0 | 96.31 Neigh | 0.023521 | 0.023521 | 0.023521 | 0.0 | 0.67 Comm | 0.027295 | 0.027295 | 0.027295 | 0.0 | 0.78 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.02 Other | | 0.07739 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549234 -19.190853 -19.190853 4.7175769 -1.8005366 0.78390279 15.169364 -19.190853 0 549300 -19.190989 -19.190989 0.058466157 0.39552182 -0.93279558 0.71267223 -19.190989 0 549400 -19.190991 -19.190991 -0.016995051 -0.040273653 -0.0026145457 -0.0080969537 -19.190991 0 549500 -19.190991 -19.190991 -0.021648657 -0.00065879875 -0.018342273 -0.045944899 -19.190991 0 549600 -19.190991 -19.190991 0.0045744825 0.0098330805 0.0090158161 -0.005125449 -19.190991 0 549700 -19.190991 -19.190991 -0.0056345831 -0.0063236064 -0.0064556477 -0.0041244951 -19.190991 0 549800 -19.190991 -19.190991 0.0079868363 0.0048774014 0.0048880044 0.014195103 -19.190991 0 549900 -19.190991 -19.190991 -8.6922695e-05 7.7335704e-05 8.6329996e-05 -0.00042443379 -19.190991 0 549938 -19.190991 -19.190991 -2.2765856e-06 1.6711212e-05 2.1248955e-05 -4.4789924e-05 -19.190991 0 Loop time of 4.33965 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1908531349 -19.1909906179 -19.1909906179 Force two-norm initial, final = 0.0654712 3.09789e-07 Force max component initial, final = 0.0639715 1.88885e-07 Final line search alpha, max atom move = 0.5 9.44426e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1885 | 4.1885 | 4.1885 | 0.0 | 96.52 Neigh | 0.017573 | 0.017573 | 0.017573 | 0.0 | 0.40 Comm | 0.034223 | 0.034223 | 0.034223 | 0.0 | 0.79 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.02 Other | | 0.09835 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549938 -19.188767 -19.188767 3.0101065 -0.81120626 0.58505543 9.2564704 -19.188767 0 550000 -19.188816 -19.188816 0.069851753 0.15533271 0.31218658 -0.25796403 -19.188816 0 550100 -19.188817 -19.188817 -0.010170861 -0.029045572 -0.071270236 0.069803224 -19.188817 0 550200 -19.188817 -19.188817 -0.012660038 0.0099634887 0.042872951 -0.090816553 -19.188817 0 550300 -19.188817 -19.188817 -0.0030383939 0.051906183 -0.0029409052 -0.058080459 -19.188817 0 550400 -19.188818 -19.188818 -7.1713284e-05 -0.00034178794 0.0014219022 -0.0012952541 -19.188818 0 550500 -19.188818 -19.188818 5.2415436e-05 -0.00018468052 0.00017112135 0.00017080548 -19.188818 0 550600 -19.188818 -19.188818 8.5964146e-06 3.7990571e-05 -3.2961347e-05 2.076002e-05 -19.188818 0 550665 -19.188818 -19.188818 1.7235349e-08 5.2572588e-08 3.9744047e-07 -3.9830701e-07 -19.188818 0 Loop time of 4.5112 on 1 procs for 727 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1887671911 -19.1888176313 -19.1888176313 Force two-norm initial, final = 0.0398309 1.61417e-08 Force max component initial, final = 0.0390427 3.50991e-09 Final line search alpha, max atom move = 0.5 1.75495e-09 Iterations, force evaluations = 727 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3631 | 4.3631 | 4.3631 | 0.0 | 96.72 Neigh | 0.010794 | 0.010794 | 0.010794 | 0.0 | 0.24 Comm | 0.034601 | 0.034601 | 0.034601 | 0.0 | 0.77 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.02 Other | | 0.1018 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550665 -19.188081 -19.188081 0.99275618 -0.22836175 0.17463362 3.0319967 -19.188081 0 550700 -19.188086 -19.188086 0.033686045 0.081323808 -0.039138157 0.058872485 -19.188086 0 550800 -19.188086 -19.188086 -0.099359625 -0.28079371 -0.039557373 0.022272203 -19.188086 0 550900 -19.188087 -19.188087 0.0066984025 0.010718273 0.0028076204 0.0065693144 -19.188087 0 551000 -19.188087 -19.188087 -9.3892845e-06 1.1579913e-05 -4.3889736e-05 4.1419702e-06 -19.188087 0 551020 -19.188087 -19.188087 -2.602117e-07 1.8455719e-08 5.2138561e-07 -1.3204764e-06 -19.188087 0 Loop time of 2.16728 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1880809477 -19.1880866173 -19.1880866173 Force two-norm initial, final = 0.0130384 1.03294e-07 Force max component initial, final = 0.01279 2.25769e-08 Final line search alpha, max atom move = 0.5 1.12885e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0953 | 2.0953 | 2.0953 | 0.0 | 96.68 Neigh | 0.0054924 | 0.0054924 | 0.0054924 | 0.0 | 0.25 Comm | 0.016799 | 0.016799 | 0.016799 | 0.0 | 0.78 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.02 Other | | 0.04913 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551020 -19.188791 -19.188791 -0.89832549 0.32567618 -0.11420428 -2.9064484 -19.188791 0 551100 -19.188796 -19.188796 0.033861791 0.045723285 -0.016295688 0.072157775 -19.188796 0 551200 -19.188796 -19.188796 0.04118728 0.02724605 0.01302739 0.0832884 -19.188796 0 551300 -19.188796 -19.188796 0.041204341 0.00079694999 0.03808392 0.084732153 -19.188796 0 551400 -19.188796 -19.188796 -0.018212228 -0.069656695 0.027608635 -0.012588624 -19.188796 0 551500 -19.188796 -19.188796 -0.022691227 -0.022177127 -0.019908115 -0.02598844 -19.188796 0 551600 -19.188796 -19.188796 -0.00066096496 0.0038353911 -0.002919079 -0.002899207 -19.188796 0 551700 -19.188796 -19.188796 0.00047904093 0.00018376606 0.00082827755 0.00042507919 -19.188796 0 551727 -19.188796 -19.188796 9.0439284e-05 9.5789815e-05 8.9502933e-05 8.6025104e-05 -19.188796 0 Loop time of 4.38549 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1887908566 -19.1887959176 -19.1887959176 Force two-norm initial, final = 0.0125187 1.0767e-06 Force max component initial, final = 0.0122609 4.04075e-07 Final line search alpha, max atom move = 0.5 2.02037e-07 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2505 | 4.2505 | 4.2505 | 0.0 | 96.92 Neigh | 0.0016019 | 0.0016019 | 0.0016019 | 0.0 | 0.04 Comm | 0.033097 | 0.033097 | 0.033097 | 0.0 | 0.75 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.02 Other | | 0.09938 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551727 -19.190902 -19.190902 -2.6687193 0.99622509 -0.46987137 -8.5325117 -19.190902 0 551800 -19.190948 -19.190948 0.2397459 -0.38997086 0.85251768 0.25669088 -19.190948 0 551900 -19.190948 -19.190948 -0.0013020437 0.0027650694 0.03521104 -0.041882241 -19.190948 0 552000 -19.190948 -19.190948 -0.002140607 -0.0022821068 -0.0037985953 -0.00034111878 -19.190948 0 552100 -19.190948 -19.190948 0.00017567192 -7.7839613e-05 0.00017379072 0.00043106465 -19.190948 0 552200 -19.190948 -19.190948 -2.4295243e-07 -3.8664628e-06 -1.8437378e-05 2.1574984e-05 -19.190948 0 552300 -19.190948 -19.190948 -2.2889635e-06 -2.4208603e-06 -2.1290986e-07 -4.2331202e-06 -19.190948 0 552400 -19.190948 -19.190948 1.4025392e-07 2.4236414e-07 2.2778609e-07 -4.9388465e-08 -19.190948 0 552437 -19.190948 -19.190948 3.9997929e-10 2.8422137e-10 8.2217938e-10 9.3537119e-11 -19.190948 0 Loop time of 4.50512 on 1 procs for 710 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1909019992 -19.1909483747 -19.1909483747 Force two-norm initial, final = 0.0368238 2.63922e-11 Force max component initial, final = 0.0359932 5.54421e-12 Final line search alpha, max atom move = 0.5 2.7721e-12 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.355 | 4.355 | 4.355 | 0.0 | 96.67 Neigh | 0.012648 | 0.012648 | 0.012648 | 0.0 | 0.28 Comm | 0.034971 | 0.034971 | 0.034971 | 0.0 | 0.78 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.02 Other | | 0.1015 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552437 -19.194429 -19.194429 -4.4365925 1.501334 -0.73280231 -14.078309 -19.194429 0 552500 -19.194555 -19.194555 -0.078858188 -0.1565326 -0.0083825086 -0.071659454 -19.194555 0 552600 -19.194558 -19.194558 -0.045855493 -0.12261949 -0.023204783 0.0082577914 -19.194558 0 552700 -19.194558 -19.194558 0.0030794511 -0.0035804359 0.01240973 0.00040905891 -19.194558 0 552800 -19.194558 -19.194558 0.0061918475 0.048784166 -0.031800174 0.0015915505 -19.194558 0 552900 -19.194558 -19.194558 -0.00053592913 0.0024275838 0.0021670411 -0.0062024122 -19.194558 0 553000 -19.194558 -19.194558 -0.003145141 -0.0042471567 -0.0053449807 0.00015671447 -19.194558 0 553100 -19.194558 -19.194558 -0.0020006378 -0.0036539917 -0.00405319 0.0017052682 -19.194558 0 553200 -19.194558 -19.194558 0.00077613445 0.0021563149 0.0011873765 -0.001015288 -19.194558 0 553242 -19.194558 -19.194558 -0.0014189123 -0.0020554129 -0.0027433022 0.0005419782 -19.194558 0 Loop time of 4.96282 on 1 procs for 805 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1944290529 -19.1945579393 -19.1945579393 Force two-norm initial, final = 0.0606823 1.47073e-05 Force max component initial, final = 0.0593812 1.15692e-05 Final line search alpha, max atom move = 1 1.15692e-05 Iterations, force evaluations = 805 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7949 | 4.7949 | 4.7949 | 0.0 | 96.62 Neigh | 0.017929 | 0.017929 | 0.017929 | 0.0 | 0.36 Comm | 0.038209 | 0.038209 | 0.038209 | 0.0 | 0.77 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.02 Other | | 0.1107 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553242 -19.199403 -19.199403 -6.2081434 1.8878328 -1.0501343 -19.462129 -19.199403 0 553300 -19.199647 -19.199647 0.069102112 0.13713508 0.087516897 -0.017345644 -19.199647 0 553400 -19.199655 -19.199655 0.0076819549 0.080872774 -0.020712177 -0.037114733 -19.199655 0 553500 -19.199655 -19.199655 0.00083538448 -0.0054587482 -0.00093999628 0.0089048979 -19.199655 0 553600 -19.199655 -19.199655 -0.00092930818 -0.0011417409 -0.0010842503 -0.00056193335 -19.199655 0 553700 -19.199655 -19.199655 1.6400258e-06 4.3512854e-07 3.0693838e-06 1.415565e-06 -19.199655 0 553800 -19.199655 -19.199655 1.3035178e-08 1.1905454e-08 -5.973093e-09 3.3173172e-08 -19.199655 0 553900 -19.199655 -19.199655 -1.4657671e-09 -1.1827311e-09 -2.6525822e-10 -2.9493119e-09 -19.199655 0 553920 -19.199655 -19.199655 -5.3120531e-10 -3.7410342e-10 -6.1384552e-10 -6.05667e-10 -19.199655 0 Loop time of 4.30964 on 1 procs for 678 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1994032438 -19.1996548092 -19.1996548092 Force two-norm initial, final = 0.0838145 4.88804e-12 Force max component initial, final = 0.0820754 2.58813e-12 Final line search alpha, max atom move = 1 2.58813e-12 Iterations, force evaluations = 678 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.152 | 4.152 | 4.152 | 0.0 | 96.34 Neigh | 0.02675 | 0.02675 | 0.02675 | 0.0 | 0.62 Comm | 0.033683 | 0.033683 | 0.033683 | 0.0 | 0.78 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.02 Other | | 0.09629 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553920 -19.205855 -19.205855 -7.9688708 2.278338 -1.4574768 -24.727474 -19.205855 0 554000 -19.206266 -19.206266 -0.12105919 -0.15831423 0.049547107 -0.25441044 -19.206266 0 554100 -19.206268 -19.206268 -0.02043555 -0.095601228 -0.067480104 0.10177468 -19.206268 0 554200 -19.206268 -19.206268 -0.023389849 -0.055675843 -0.17718557 0.16269187 -19.206268 0 554300 -19.206268 -19.206268 0.073028602 -0.0020076823 0.085425214 0.13566828 -19.206268 0 554400 -19.206269 -19.206269 0.0016891328 0.0025766289 -0.003353985 0.0058447544 -19.206269 0 554500 -19.206269 -19.206269 0.00048027544 0.001064001 -0.0017205381 0.0020973634 -19.206269 0 554600 -19.206269 -19.206269 7.4775502e-05 7.4334497e-05 4.2356036e-06 0.00014575641 -19.206269 0 554624 -19.206269 -19.206269 -6.7178432e-06 2.6908979e-05 -4.3290293e-05 -3.7722154e-06 -19.206269 0 Loop time of 4.33506 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2058553998 -19.2062685201 -19.2062685201 Force two-norm initial, final = 0.106454 4.36437e-07 Force max component initial, final = 0.104255 1.82468e-07 Final line search alpha, max atom move = 0.5 9.1234e-08 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1723 | 4.1723 | 4.1723 | 0.0 | 96.25 Neigh | 0.031062 | 0.031062 | 0.031062 | 0.0 | 0.72 Comm | 0.034236 | 0.034236 | 0.034236 | 0.0 | 0.79 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.02 Other | | 0.09656 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554624 -19.213799 -19.213799 -9.5817209 2.450641 -1.7001949 -29.495609 -19.213799 0 554700 -19.214394 -19.214394 -1.0962923 0.99048585 -2.7896783 -1.4896844 -19.214394 0 554800 -19.2144 -19.2144 -0.038456494 -0.058420926 -0.1989068 0.14195825 -19.2144 0 554900 -19.214401 -19.214401 0.018234139 0.011300861 0.12926164 -0.085860082 -19.214401 0 555000 -19.214402 -19.214402 0.0050781048 0.00563343 0.010656404 -0.0010555191 -19.214402 0 555100 -19.214402 -19.214402 -0.00012444045 -0.00054085541 -0.00056623775 0.0007337718 -19.214402 0 555200 -19.214402 -19.214402 8.410496e-05 9.372844e-05 8.8438891e-05 7.0147549e-05 -19.214402 0 555259 -19.214402 -19.214402 -1.5148001e-05 -2.1207393e-05 -2.2240141e-05 -1.9964699e-06 -19.214402 0 Loop time of 3.99136 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2137993794 -19.2144019731 -19.2144019731 Force two-norm initial, final = 0.126874 1.47054e-07 Force max component initial, final = 0.12432 9.37076e-08 Final line search alpha, max atom move = 1 9.37076e-08 Iterations, force evaluations = 635 1269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8235 | 3.8235 | 3.8235 | 0.0 | 95.79 Neigh | 0.0446 | 0.0446 | 0.0446 | 0.0 | 1.12 Comm | 0.032857 | 0.032857 | 0.032857 | 0.0 | 0.82 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.02 Other | | 0.08955 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555259 -19.223187 -19.223187 -11.087885 2.6487876 -2.0000987 -33.912343 -19.223187 0 555300 -19.223925 -19.223925 -0.69474259 -1.5840608 1.3958643 -1.8960313 -19.223925 0 555400 -19.223993 -19.223993 0.087557156 -0.12409282 0.40645662 -0.019692336 -19.223993 0 555500 -19.223996 -19.223996 0.010099067 0.030312951 -0.0065440594 0.0065283083 -19.223996 0 555600 -19.223996 -19.223996 0.010040122 -0.0055528089 0.028845988 0.0068271877 -19.223996 0 555700 -19.223996 -19.223996 0.00030811479 -0.00050992551 0.00042428174 0.0010099881 -19.223996 0 555800 -19.223996 -19.223996 -0.00027945407 -0.0010497322 -0.0002096881 0.00042105808 -19.223996 0 555804 -19.223996 -19.223996 0.00060791503 -0.001925024 0.00066920716 0.0030795619 -19.223996 0 Loop time of 3.44737 on 1 procs for 545 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2231869562 -19.2239956815 -19.2239956815 Force two-norm initial, final = 0.145796 1.56308e-05 Force max component initial, final = 0.142882 1.29753e-05 Final line search alpha, max atom move = 1 1.29753e-05 Iterations, force evaluations = 545 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2843 | 3.2843 | 3.2843 | 0.0 | 95.27 Neigh | 0.055825 | 0.055825 | 0.055825 | 0.0 | 1.62 Comm | 0.02952 | 0.02952 | 0.02952 | 0.0 | 0.86 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.02 Other | | 0.07694 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555804 -19.233843 -19.233843 -12.277365 2.5046381 -2.1328601 -37.203873 -19.233843 0 555900 -19.23483 -19.23483 -0.13099119 0.021042176 -0.18420307 -0.22981268 -19.23483 0 556000 -19.234842 -19.234842 0.056040944 0.025494958 0.024252438 0.11837544 -19.234842 0 556100 -19.234843 -19.234843 0.054389651 0.098585421 0.0045147667 0.060068763 -19.234843 0 556200 -19.234843 -19.234843 0.00535926 -0.084428788 0.048912645 0.051593923 -19.234843 0 556300 -19.234843 -19.234843 0.0018150851 0.004887898 0.00090004744 -0.00034269016 -19.234843 0 556400 -19.234843 -19.234843 0.00020956544 -0.00088717376 -9.5044549e-05 0.0016109146 -19.234843 0 556500 -19.234843 -19.234843 2.8932659e-05 -0.00011171562 0.00083334744 -0.00063483384 -19.234843 0 556515 -19.234843 -19.234843 3.7018833e-07 -2.3814749e-05 1.4767615e-05 1.0157698e-05 -19.234843 0 Loop time of 4.60316 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2338429368 -19.2348428998 -19.2348428998 Force two-norm initial, final = 0.159808 5.5999e-07 Force max component initial, final = 0.156684 1.09969e-07 Final line search alpha, max atom move = 0.5 5.49844e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4082 | 4.4082 | 4.4082 | 0.0 | 95.76 Neigh | 0.053053 | 0.053053 | 0.053053 | 0.0 | 1.15 Comm | 0.037843 | 0.037843 | 0.037843 | 0.0 | 0.82 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.00 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.02 Other | | 0.1031 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556515 -19.245393 -19.245393 -12.682807 2.3702405 -1.977172 -38.441489 -19.245393 0 556600 -19.246472 -19.246472 -0.3049313 -0.053479673 -0.50087878 -0.36043545 -19.246472 0 556700 -19.246495 -19.246495 0.091818728 -0.030837434 0.29180919 0.014484433 -19.246495 0 556800 -19.246496 -19.246496 -0.067081111 -0.020733895 0.057514403 -0.23802384 -19.246496 0 556900 -19.246497 -19.246497 -0.27283149 -0.30345372 -0.35794616 -0.15709459 -19.246497 0 557000 -19.246497 -19.246497 -0.0011302806 -0.0030446908 0.00066070123 -0.0010068522 -19.246497 0 557100 -19.246497 -19.246497 0.0001168312 0.000295658 -2.3354407e-05 7.819001e-05 -19.246497 0 557200 -19.246497 -19.246497 6.1789015e-09 1.0880689e-06 -1.1255765e-06 5.6044292e-08 -19.246497 0 557300 -19.246497 -19.246497 -7.9824094e-08 -6.2690819e-08 -1.0660665e-07 -7.0174809e-08 -19.246497 0 557400 -19.246497 -19.246497 -1.443777e-08 8.1692548e-09 -2.2486974e-08 -2.8995592e-08 -19.246497 0 557456 -19.246497 -19.246497 2.2734747e-08 2.6337734e-08 2.0963669e-08 2.0902837e-08 -19.246497 0 Loop time of 5.91172 on 1 procs for 941 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2453927716 -19.246496976 -19.246496976 Force two-norm initial, final = 0.165062 1.83486e-10 Force max component initial, final = 0.161821 1.10805e-10 Final line search alpha, max atom move = 1 1.10805e-10 Iterations, force evaluations = 941 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6795 | 5.6795 | 5.6795 | 0.0 | 96.07 Neigh | 0.050108 | 0.050108 | 0.050108 | 0.0 | 0.85 Comm | 0.047734 | 0.047734 | 0.047734 | 0.0 | 0.81 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0010531 | 0.0010531 | 0.0010531 | 0.0 | 0.02 Other | | 0.1331 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557456 -19.257052 -19.257052 -12.645598 1.5897177 -1.7079543 -37.818557 -19.257052 0 557500 -19.25803 -19.25803 2.1448282 -1.3140664 0.17299852 7.5755526 -19.25803 0 557600 -19.25812 -19.25812 -0.42739774 0.40215683 -1.0117146 -0.67263543 -19.25812 0 557700 -19.258126 -19.258126 -0.0062046491 0.03804138 -0.051428412 -0.0052269152 -19.258126 0 557800 -19.258126 -19.258126 0.0034800295 -0.092043485 0.012318361 0.090165213 -19.258126 0 557900 -19.258126 -19.258126 0.0031361883 0.0016566788 0.0040688149 0.0036830712 -19.258126 0 558000 -19.258126 -19.258126 0.00092234764 0.00087986784 0.00050908108 0.001378094 -19.258126 0 558040 -19.258126 -19.258126 3.0803643e-06 1.7574419e-05 -3.3454794e-05 2.5121467e-05 -19.258126 0 Loop time of 3.68297 on 1 procs for 584 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2570520139 -19.2581260211 -19.2581260211 Force two-norm initial, final = 0.162141 5.27988e-07 Force max component initial, final = 0.159124 1.40709e-07 Final line search alpha, max atom move = 1 1.40709e-07 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5119 | 3.5119 | 3.5119 | 0.0 | 95.35 Neigh | 0.056949 | 0.056949 | 0.056949 | 0.0 | 1.55 Comm | 0.031416 | 0.031416 | 0.031416 | 0.0 | 0.85 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.00 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.02 Other | | 0.0819 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558040 -19.267575 -19.267575 -11.269603 0.63550123 -1.2998812 -33.14443 -19.267575 0 558100 -19.268375 -19.268375 0.12190149 4.6045903 -1.4909701 -2.7479158 -19.268375 0 558200 -19.268405 -19.268405 0.043323502 0.067180892 -0.18160691 0.24439653 -19.268405 0 558300 -19.268405 -19.268405 0.0013552295 0.0022060752 0.077239155 -0.075379542 -19.268405 0 558400 -19.268405 -19.268405 -7.219656e-05 7.478153e-05 0.0020172214 -0.0023085926 -19.268405 0 558500 -19.268405 -19.268405 0.001104762 -0.0017858818 0.0046882748 0.00041189309 -19.268405 0 558600 -19.268405 -19.268405 -5.7150042e-05 -3.7124217e-05 -0.00010240415 -3.1921761e-05 -19.268405 0 558700 -19.268405 -19.268405 3.1847857e-06 -2.4684493e-05 2.1371169e-05 1.2867681e-05 -19.268405 0 558752 -19.268405 -19.268405 2.3819552e-08 2.8301752e-08 1.7186739e-08 2.5970164e-08 -19.268405 0 Loop time of 4.36825 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2675745333 -19.2684050588 -19.2684050588 Force two-norm initial, final = 0.141967 6.44199e-09 Force max component initial, final = 0.139395 1.24011e-09 Final line search alpha, max atom move = 0.5 6.20053e-10 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.186 | 4.186 | 4.186 | 0.0 | 95.83 Neigh | 0.049009 | 0.049009 | 0.049009 | 0.0 | 1.12 Comm | 0.03566 | 0.03566 | 0.03566 | 0.0 | 0.82 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.02 Other | | 0.09667 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 54 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558752 -19.275246 -19.275246 -8.0266392 -0.42684371 -0.19565684 -23.457417 -19.275246 0 558800 -19.275626 -19.275626 -0.44314251 -1.1526736 -1.6286087 1.4518548 -19.275626 0 558900 -19.275645 -19.275645 0.7895819 0.86021957 0.067409088 1.441117 -19.275645 0 559000 -19.275654 -19.275654 -0.1806681 0.29071826 -0.31874431 -0.51397826 -19.275654 0 559100 -19.275655 -19.275655 -0.049690063 -0.26591005 -0.0068150374 0.1236549 -19.275655 0 559200 -19.275656 -19.275656 0.0028367288 0.0075227156 0.0053004033 -0.0043129327 -19.275656 0 559273 -19.275656 -19.275656 0.00015156816 0.0049245578 -0.0011853816 -0.0032844717 -19.275656 0 Loop time of 3.29117 on 1 procs for 521 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2752459531 -19.2756562495 -19.2756562495 Force two-norm initial, final = 0.100409 2.55989e-05 Force max component initial, final = 0.0986165 2.06961e-05 Final line search alpha, max atom move = 1 2.06961e-05 Iterations, force evaluations = 521 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1451 | 3.1451 | 3.1451 | 0.0 | 95.56 Neigh | 0.045539 | 0.045539 | 0.045539 | 0.0 | 1.38 Comm | 0.027264 | 0.027264 | 0.027264 | 0.0 | 0.83 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.02 Other | | 0.07258 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559273 -19.278325 -19.278325 -3.1877347 -1.8237427 1.2508687 -8.9903301 -19.278325 0 559300 -19.278379 -19.278379 -0.057573569 -0.15096864 -0.15399966 0.1322476 -19.278379 0 559400 -19.278381 -19.278381 0.22445535 0.54560685 -0.069075082 0.19683429 -19.278381 0 559500 -19.278383 -19.278383 0.0010526797 0.16171383 -0.098699981 -0.059855809 -19.278383 0 559600 -19.278383 -19.278383 0.13394844 0.19850002 0.22930921 -0.025963906 -19.278383 0 559700 -19.278383 -19.278383 -0.0024764459 0.0017873052 -0.0078426311 -0.0013740118 -19.278383 0 559800 -19.278383 -19.278383 -0.00015828133 -0.0002059164 -0.00011259152 -0.00015633608 -19.278383 0 559900 -19.278383 -19.278383 -3.0916831e-06 -9.0335557e-06 5.3875968e-06 -5.6290904e-06 -19.278383 0 559908 -19.278383 -19.278383 -5.1529445e-08 -1.646312e-07 2.1993754e-08 -1.1950891e-08 -19.278383 0 Loop time of 4.02077 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2783250448 -19.2783833703 -19.2783833703 Force two-norm initial, final = 0.0395829 3.56016e-08 Force max component initial, final = 0.0377862 8.47534e-09 Final line search alpha, max atom move = 0.5 4.23767e-09 Iterations, force evaluations = 635 1269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8909 | 3.8909 | 3.8909 | 0.0 | 96.77 Neigh | 0.0096371 | 0.0096371 | 0.0096371 | 0.0 | 0.24 Comm | 0.030149 | 0.030149 | 0.030149 | 0.0 | 0.75 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.02 Other | | 0.08925 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559908 -19.276057 -19.276057 2.5923497 -3.0579123 2.8967811 7.9381803 -19.276057 0 560000 -19.276102 -19.276102 0.005548878 0.02156209 0.055626797 -0.060542253 -19.276102 0 560100 -19.276102 -19.276102 -0.017411548 -0.01205495 -0.017420906 -0.022758788 -19.276102 0 560200 -19.276102 -19.276102 -0.00010275527 -0.00013673731 -0.00018451664 1.2988137e-05 -19.276102 0 560300 -19.276102 -19.276102 0.00011371179 0.00017175249 0.00010504534 6.4337528e-05 -19.276102 0 560400 -19.276102 -19.276102 -1.7591967e-05 -1.2601444e-05 -3.3523611e-05 -6.6508455e-06 -19.276102 0 560500 -19.276102 -19.276102 1.2273698e-06 2.243143e-06 1.2193178e-06 2.1964863e-07 -19.276102 0 560600 -19.276102 -19.276102 -2.6546839e-07 -4.6894273e-07 -3.5906874e-07 3.1606318e-08 -19.276102 0 560632 -19.276102 -19.276102 -1.7992478e-08 -2.6949468e-08 -3.9019138e-08 1.1991173e-08 -19.276102 0 Loop time of 4.48073 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2760569258 -19.2761015861 -19.2761015861 Force two-norm initial, final = 0.0383084 2.39124e-10 Force max component initial, final = 0.0333608 1.63983e-10 Final line search alpha, max atom move = 1 1.63983e-10 Iterations, force evaluations = 724 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3381 | 4.3381 | 4.3381 | 0.0 | 96.82 Neigh | 0.0067301 | 0.0067301 | 0.0067301 | 0.0 | 0.15 Comm | 0.034071 | 0.034071 | 0.034071 | 0.0 | 0.76 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.02 Other | | 0.1009 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560632 -19.269312 -19.269312 7.6723542 -4.2865856 4.2945373 23.009111 -19.269312 0 560700 -19.269659 -19.269659 -1.1446689 -1.4687747 0.38563826 -2.3508701 -19.269659 0 560800 -19.269663 -19.269663 -0.026812617 0.2746112 -0.44850726 0.093458212 -19.269663 0 560900 -19.269663 -19.269663 -0.019786377 0.047695992 -0.045734296 -0.061320828 -19.269663 0 561000 -19.269664 -19.269664 0.028138724 0.015067493 0.028896439 0.04045224 -19.269664 0 561100 -19.269664 -19.269664 -0.00037224358 -0.00086749942 -0.0047735291 0.0045242978 -19.269664 0 561200 -19.269664 -19.269664 -3.9080896e-05 -8.4626401e-05 -2.6442941e-05 -6.1733465e-06 -19.269664 0 561300 -19.269664 -19.269664 -3.739999e-07 9.2650142e-09 -3.9308294e-07 -7.3818179e-07 -19.269664 0 561343 -19.269664 -19.269664 1.9968441e-09 1.1555643e-09 2.1832959e-09 2.6516719e-09 -19.269664 0 Loop time of 4.41897 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2693120849 -19.2696638741 -19.2696638741 Force two-norm initial, final = 0.101743 1.36411e-10 Force max component initial, final = 0.0967051 3.18863e-11 Final line search alpha, max atom move = 1 3.18863e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2683 | 4.2683 | 4.2683 | 0.0 | 96.59 Neigh | 0.016377 | 0.016377 | 0.016377 | 0.0 | 0.37 Comm | 0.03434 | 0.03434 | 0.03434 | 0.0 | 0.78 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.00 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.02 Other | | 0.09903 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561343 -19.25996 -19.25996 11.532903 -4.3927503 5.022449 33.96901 -19.25996 0 561400 -19.260648 -19.260648 -0.21376661 -1.028304 -0.21520609 0.60221029 -19.260648 0 561500 -19.260671 -19.260671 -0.026249247 -0.2228845 -0.11271759 0.25685435 -19.260671 0 561600 -19.260671 -19.260671 -0.01103969 -0.028651297 0.0019255175 -0.0063932902 -19.260671 0 561700 -19.260671 -19.260671 9.1412279e-05 -8.7022938e-05 1.6966742e-05 0.00034429303 -19.260671 0 561800 -19.260671 -19.260671 0.0021011932 0.0015146321 0.00070404566 0.004084902 -19.260671 0 561900 -19.260671 -19.260671 8.3334299e-06 6.3324116e-06 1.506287e-05 3.6050086e-06 -19.260671 0 562000 -19.260671 -19.260671 1.5370377e-07 2.8679793e-07 1.5050939e-07 2.3803991e-08 -19.260671 0 562049 -19.260671 -19.260671 1.4650547e-09 5.6329665e-10 2.1736083e-09 1.6582591e-09 -19.260671 0 Loop time of 4.36313 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.259960242 -19.2606714631 -19.2606714631 Force two-norm initial, final = 0.147986 2.67036e-10 Force max component initial, final = 0.1428 6.28971e-11 Final line search alpha, max atom move = 0.5 3.14486e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1907 | 4.1907 | 4.1907 | 0.0 | 96.05 Neigh | 0.038357 | 0.038357 | 0.038357 | 0.0 | 0.88 Comm | 0.035371 | 0.035371 | 0.035371 | 0.0 | 0.81 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.02 Other | | 0.09771 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562049 -19.249822 -19.249822 12.636473 -5.0722903 5.0798308 37.90188 -19.249822 0 562100 -19.250662 -19.250662 0.30384281 0.73102384 0.39814281 -0.21763822 -19.250662 0 562200 -19.250697 -19.250697 0.033894464 -0.14652397 0.018355839 0.22985153 -19.250697 0 562300 -19.250698 -19.250698 0.0066001902 -0.13856756 0.038159049 0.12020908 -19.250698 0 562400 -19.250699 -19.250699 0.008631264 -0.01175289 0.11305686 -0.075410179 -19.250699 0 562500 -19.250701 -19.250701 0.034899847 0.033173578 0.027702326 0.043823638 -19.250701 0 562600 -19.250701 -19.250701 0.035847607 0.064930096 0.057258595 -0.014645868 -19.250701 0 562700 -19.250701 -19.250701 0.040191997 -0.015402094 0.049027138 0.086950947 -19.250701 0 562800 -19.250702 -19.250702 -0.011829047 -0.021342608 -0.021412036 0.0072675039 -19.250702 0 562900 -19.250702 -19.250702 0.0097516698 0.010721598 0.010813691 0.0077197205 -19.250702 0 563000 -19.250702 -19.250702 -0.0017491382 -0.00097117932 -0.00098962607 -0.0032866092 -19.250702 0 563100 -19.250702 -19.250702 0.00024395698 -0.00033510377 -0.00033349017 0.0014004649 -19.250702 0 563200 -19.250702 -19.250702 7.4458836e-06 -2.5271456e-05 2.3960014e-05 2.3649093e-05 -19.250702 0 563300 -19.250702 -19.250702 6.5815178e-06 1.7899326e-06 8.4833301e-06 9.4712906e-06 -19.250702 0 563400 -19.250702 -19.250702 8.6601485e-06 8.4232345e-06 7.7230783e-06 9.8341327e-06 -19.250702 0 563457 -19.250702 -19.250702 7.7597656e-10 2.4795044e-09 -3.3341993e-09 3.1826246e-09 -19.250702 0 Loop time of 8.72318 on 1 procs for 1408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2498215227 -19.2507015634 -19.2507015634 Force two-norm initial, final = 0.165001 7.00662e-10 Force max component initial, final = 0.159387 1.42698e-10 Final line search alpha, max atom move = 0.5 7.13491e-11 Iterations, force evaluations = 1408 2814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4204 | 8.4204 | 8.4204 | 0.0 | 96.53 Neigh | 0.037168 | 0.037168 | 0.037168 | 0.0 | 0.43 Comm | 0.067811 | 0.067811 | 0.067811 | 0.0 | 0.78 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.001575 | 0.001575 | 0.001575 | 0.0 | 0.02 Other | | 0.1959 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563457 -19.240053 -19.240053 12.806891 -4.5901872 4.7464639 38.264395 -19.240053 0 563500 -19.240883 -19.240883 0.024140863 -0.10171082 -0.015904992 0.1900384 -19.240883 0 563600 -19.240917 -19.240917 0.43688194 0.51517277 0.53193966 0.2635334 -19.240917 0 563700 -19.240923 -19.240923 -0.0093249214 -0.013100245 -0.017423747 0.0025492277 -19.240923 0 563800 -19.240923 -19.240923 -0.014860208 0.015319408 -0.025833657 -0.034066374 -19.240923 0 563900 -19.240923 -19.240923 0.00092473366 0.00058445824 0.0008765509 0.0013131918 -19.240923 0 564000 -19.240923 -19.240923 0.00032345417 0.0011677655 0.00065510336 -0.00085250633 -19.240923 0 564100 -19.240923 -19.240923 -0.0022510975 -0.00090581383 -0.0011832544 -0.0046642242 -19.240923 0 564164 -19.240923 -19.240923 8.007084e-05 8.0493898e-05 7.7813463e-05 8.190516e-05 -19.240923 0 Loop time of 4.46241 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2400531384 -19.2409227856 -19.2409227856 Force two-norm initial, final = 0.166056 6.88943e-07 Force max component initial, final = 0.160972 3.44545e-07 Final line search alpha, max atom move = 0.5 1.72273e-07 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2974 | 4.2974 | 4.2974 | 0.0 | 96.30 Neigh | 0.028947 | 0.028947 | 0.028947 | 0.0 | 0.65 Comm | 0.035225 | 0.035225 | 0.035225 | 0.0 | 0.79 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.02 Other | | 0.09994 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564164 -19.231322 -19.231322 11.621116 -4.2764872 4.1576869 34.98215 -19.231322 0 564200 -19.231983 -19.231983 -1.25012 -0.65382049 -5.6926111 2.5960716 -19.231983 0 564300 -19.232047 -19.232047 0.27098705 0.76974413 0.046595293 -0.0033782805 -19.232047 0 564400 -19.232047 -19.232047 0.0048100926 0.00038884533 0.0087568211 0.0052846114 -19.232047 0 564500 -19.232047 -19.232047 -0.0010527031 -0.0019691457 -0.0013698064 0.0001808427 -19.232047 0 564519 -19.232047 -19.232047 -2.6160158e-06 -8.2398335e-06 -6.7663763e-06 7.1581622e-06 -19.232047 0 Loop time of 2.28223 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2313215122 -19.2320474292 -19.2320474292 Force two-norm initial, final = 0.151793 1.29879e-06 Force max component initial, final = 0.147222 3.13188e-07 Final line search alpha, max atom move = 0.5 1.56594e-07 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1791 | 2.1791 | 2.1791 | 0.0 | 95.48 Neigh | 0.033298 | 0.033298 | 0.033298 | 0.0 | 1.46 Comm | 0.018856 | 0.018856 | 0.018856 | 0.0 | 0.83 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.00 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.02 Other | | 0.05043 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564519 -19.223905 -19.223905 10.00129 -3.6453437 3.4353462 30.213868 -19.223905 0 564600 -19.224434 -19.224434 -0.48894477 -0.32943949 -0.28428774 -0.85310708 -19.224434 0 564700 -19.224446 -19.224446 0.0096932231 0.028221488 0.017865142 -0.017006961 -19.224446 0 564800 -19.224446 -19.224446 -0.0013770334 0.0031896758 0.0091196602 -0.016440436 -19.224446 0 564900 -19.224446 -19.224446 -0.020430896 -0.016440409 -0.027755778 -0.0170965 -19.224446 0 565000 -19.224446 -19.224446 -0.00030221747 0.0015680643 -0.0050207951 0.0025460784 -19.224446 0 565100 -19.224446 -19.224446 0.0028021579 0.0032656923 0.00056154237 0.004579239 -19.224446 0 565200 -19.224446 -19.224446 4.4218352e-05 0.00012283447 2.1539013e-05 -1.1718432e-05 -19.224446 0 565300 -19.224446 -19.224446 1.0014211e-07 9.2253798e-08 5.2648439e-08 1.5552411e-07 -19.224446 0 565400 -19.224446 -19.224446 2.1016433e-09 -3.263811e-09 2.9264784e-09 6.6422624e-09 -19.224446 0 565494 -19.224446 -19.224446 -1.4956202e-11 -4.740435e-11 1.0440231e-10 -1.0186657e-10 -19.224446 0 Loop time of 6.09535 on 1 procs for 975 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2239053058 -19.2244464435 -19.2244464435 Force two-norm initial, final = 0.131006 8.1363e-13 Force max component initial, final = 0.127201 4.39663e-13 Final line search alpha, max atom move = 1 4.39663e-13 Iterations, force evaluations = 975 1947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8784 | 5.8784 | 5.8784 | 0.0 | 96.44 Neigh | 0.032612 | 0.032612 | 0.032612 | 0.0 | 0.54 Comm | 0.047165 | 0.047165 | 0.047165 | 0.0 | 0.77 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.02 Other | | 0.1359 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565494 -19.217945 -19.217945 8.0759571 -2.9774577 2.7315967 24.473732 -19.217945 0 565500 -19.218185 -19.218185 -4.4739082 -9.3101627 -8.6857465 4.5741845 -19.218185 0 565600 -19.218302 -19.218302 -0.030987855 -0.024370312 -0.014469355 -0.054123898 -19.218302 0 565700 -19.218303 -19.218303 0.016300849 -0.0099218884 0.035360005 0.023464431 -19.218303 0 565800 -19.218303 -19.218303 0.00073340566 0.0015194277 0.0015677033 -0.00088691403 -19.218303 0 565900 -19.218303 -19.218303 -0.00050882767 -0.0025792526 0.0012390427 -0.00018627317 -19.218303 0 566000 -19.218303 -19.218303 8.0850806e-05 0.00061200749 0.0002800151 -0.00064947018 -19.218303 0 566017 -19.218303 -19.218303 4.5467988e-05 0.0016662665 -0.0013581733 -0.00017168925 -19.218303 0 Loop time of 3.27611 on 1 procs for 523 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2179450749 -19.2183030278 -19.2183030278 Force two-norm initial, final = 0.106115 9.15218e-06 Force max component initial, final = 0.103069 7.01948e-06 Final line search alpha, max atom move = 1 7.01948e-06 Iterations, force evaluations = 523 1045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1498 | 3.1498 | 3.1498 | 0.0 | 96.15 Neigh | 0.027176 | 0.027176 | 0.027176 | 0.0 | 0.83 Comm | 0.025932 | 0.025932 | 0.025932 | 0.0 | 0.79 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.02 Other | | 0.07247 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566017 -19.213472 -19.213472 6.0198256 -2.3248071 1.9985486 18.385735 -19.213472 0 566100 -19.213676 -19.213676 0.076698486 -0.50049338 -0.038483438 0.76907227 -19.213676 0 566200 -19.213677 -19.213677 -0.0065237067 0.042317579 -0.010237727 -0.051650973 -19.213677 0 566300 -19.213677 -19.213677 -0.012496557 0.00758827 -0.017156881 -0.02792106 -19.213677 0 566400 -19.213677 -19.213677 0.00069320363 0.0006277571 -0.00077019637 0.0022220502 -19.213677 0 566500 -19.213677 -19.213677 -0.00057353748 0.00032063173 -0.0010735064 -0.00096773782 -19.213677 0 566592 -19.213677 -19.213677 -3.9170138e-06 -1.1996899e-06 -3.3737822e-06 -7.1775693e-06 -19.213677 0 Loop time of 3.5148 on 1 procs for 575 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2134721898 -19.2136771776 -19.2136771776 Force two-norm initial, final = 0.0797429 4.36494e-08 Force max component initial, final = 0.0774505 3.02355e-08 Final line search alpha, max atom move = 1 3.02355e-08 Iterations, force evaluations = 575 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3859 | 3.3859 | 3.3859 | 0.0 | 96.33 Neigh | 0.02087 | 0.02087 | 0.02087 | 0.0 | 0.59 Comm | 0.027891 | 0.027891 | 0.027891 | 0.0 | 0.79 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.00 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.02 Other | | 0.07941 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566592 -19.21051 -19.21051 3.9423379 -1.792783 1.3009515 12.318845 -19.21051 0 566600 -19.210571 -19.210571 0.6431831 1.3519583 1.1746672 -0.59707615 -19.210571 0 566700 -19.210601 -19.210601 0.00091636309 -0.011129862 0.067795333 -0.053916382 -19.210601 0 566800 -19.210602 -19.210602 -0.014076602 0.033948161 -0.0071433741 -0.069034594 -19.210602 0 566900 -19.210602 -19.210602 -0.0016524355 0.0011454003 -0.0018803037 -0.0042224032 -19.210602 0 567000 -19.210602 -19.210602 -1.6832562e-05 0.00012047819 -8.7452054e-05 -8.3523827e-05 -19.210602 0 567100 -19.210602 -19.210602 4.5269725e-05 4.2710105e-05 4.7459114e-05 4.5639957e-05 -19.210602 0 567200 -19.210602 -19.210602 -2.956763e-09 -2.2133359e-08 8.919029e-10 1.2371167e-08 -19.210602 0 567300 -19.210602 -19.210602 3.7167579e-10 -1.4886207e-09 8.5966736e-10 1.7439807e-09 -19.210602 0 567397 -19.210602 -19.210602 -2.463242e-11 -2.4040602e-11 -2.4546906e-11 -2.5309754e-11 -19.210602 0 Loop time of 4.94982 on 1 procs for 805 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2105102438 -19.2106015435 -19.2106015435 Force two-norm initial, final = 0.053531 5.15008e-13 Force max component initial, final = 0.0519045 1.17998e-13 Final line search alpha, max atom move = 0.5 5.8999e-14 Iterations, force evaluations = 805 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.79 | 4.79 | 4.79 | 0.0 | 96.77 Neigh | 0.0089176 | 0.0089176 | 0.0089176 | 0.0 | 0.18 Comm | 0.038156 | 0.038156 | 0.038156 | 0.0 | 0.77 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.02 Other | | 0.1117 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567397 -19.209045 -19.209045 2.1218421 -0.52761315 0.73995688 6.1531827 -19.209045 0 567400 -19.209047 -19.209047 1.150568 0.76491027 0.6280351 2.0587585 -19.209047 0 567500 -19.209069 -19.209069 0.036520211 -0.045792799 0.051532919 0.10382051 -19.209069 0 567600 -19.209069 -19.209069 0.027056551 0.032295253 0.00045985658 0.048414543 -19.209069 0 567700 -19.209069 -19.209069 -0.00013378899 4.3756858e-05 -0.00045422299 9.0991605e-06 -19.209069 0 567701 -19.209069 -19.209069 -3.9789238e-05 0.00075659141 0.00013214359 -0.0010081027 -19.209069 0 Loop time of 1.89056 on 1 procs for 304 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2090453141 -19.2090685448 -19.2090685448 Force two-norm initial, final = 0.0266062 5.39748e-06 Force max component initial, final = 0.0259295 4.24816e-06 Final line search alpha, max atom move = 1 4.24816e-06 Iterations, force evaluations = 304 607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8266 | 1.8266 | 1.8266 | 0.0 | 96.62 Neigh | 0.0063941 | 0.0063941 | 0.0063941 | 0.0 | 0.34 Comm | 0.01467 | 0.01467 | 0.01467 | 0.0 | 0.78 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.02 Other | | 0.04248 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567701 -19.209065 -19.209065 0.013766358 -0.007529275 0.0070256365 0.041802711 -19.209065 0 567800 -19.209065 -19.209065 0.00062988698 0.00072545235 0.00079914492 0.00036506368 -19.209065 0 567900 -19.209065 -19.209065 -0.00067252646 -0.00118298 -0.00033812479 -0.00049647458 -19.209065 0 568000 -19.209065 -19.209065 9.2407296e-05 8.3190875e-05 0.00013961181 5.4419206e-05 -19.209065 0 568100 -19.209065 -19.209065 -0.00013580509 -0.00020719694 -0.0001197724 -8.0445925e-05 -19.209065 0 568200 -19.209065 -19.209065 1.3230261e-06 2.4833613e-06 3.7783718e-07 1.1078798e-06 -19.209065 0 568300 -19.209065 -19.209065 -2.4583498e-08 -2.7734334e-07 1.5116304e-07 5.2429802e-08 -19.209065 0 568322 -19.209065 -19.209065 1.8806075e-08 6.076992e-07 5.7961616e-08 -6.0924259e-07 -19.209065 0 Loop time of 3.84045 on 1 procs for 621 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2090649364 -19.209064938 -19.209064938 Force two-norm initial, final = 0.000185779 3.6433e-09 Force max component initial, final = 0.00017617 2.56754e-09 Final line search alpha, max atom move = 1 2.56754e-09 Iterations, force evaluations = 621 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7235 | 3.7235 | 3.7235 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028944 | 0.028944 | 0.028944 | 0.0 | 0.75 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.02 Other | | 0.08714 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568322 -19.210577 -19.210577 -2.0474878 0.7255022 -0.77401613 -6.0939495 -19.210577 0 568400 -19.2106 -19.2106 0.039552767 -0.036999942 0.073083598 0.082574646 -19.2106 0 568500 -19.2106 -19.2106 0.0056192359 0.0042842929 0.0063925154 0.0061808994 -19.2106 0 568600 -19.2106 -19.2106 -0.0016266306 0.00080059815 -5.9181844e-05 -0.0056213082 -19.2106 0 568700 -19.2106 -19.2106 2.0907586e-05 8.0111864e-05 -4.5318319e-05 2.7929213e-05 -19.2106 0 568800 -19.2106 -19.2106 1.3389623e-05 -1.0030165e-05 2.8827086e-05 2.1371949e-05 -19.2106 0 568900 -19.2106 -19.2106 3.1690938e-07 1.2168842e-06 -9.4423963e-07 6.7808361e-07 -19.2106 0 569000 -19.2106 -19.2106 1.7611189e-07 -6.0565052e-08 3.8095509e-07 2.0794563e-07 -19.2106 0 569100 -19.2106 -19.2106 1.2518723e-08 -4.2749929e-08 2.6906429e-08 5.339967e-08 -19.2106 0 569113 -19.2106 -19.2106 -2.9039943e-09 -8.6424971e-09 -1.1477051e-09 1.0782193e-09 -19.2106 0 Loop time of 5.01673 on 1 procs for 791 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.210577335 -19.2105999255 -19.2105999255 Force two-norm initial, final = 0.0264309 3.95095e-11 Force max component initial, final = 0.0256819 3.64191e-11 Final line search alpha, max atom move = 1 3.64191e-11 Iterations, force evaluations = 791 1579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8532 | 4.8532 | 4.8532 | 0.0 | 96.74 Neigh | 0.01066 | 0.01066 | 0.01066 | 0.0 | 0.21 Comm | 0.038359 | 0.038359 | 0.038359 | 0.0 | 0.76 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.02 Other | | 0.1135 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569113 -19.213588 -19.213588 -3.7183805 1.5440655 -1.2147103 -11.484497 -19.213588 0 569200 -19.213673 -19.213673 0.090085904 0.3984923 -0.046993364 -0.081241224 -19.213673 0 569300 -19.213674 -19.213674 0.045089795 -0.037679111 0.14903812 0.023910379 -19.213674 0 569400 -19.213674 -19.213674 -0.06466064 -0.024751194 -0.13407218 -0.035158547 -19.213674 0 569500 -19.213675 -19.213675 -0.016653517 -0.024026882 -0.041221094 0.015287425 -19.213675 0 569600 -19.213675 -19.213675 0.0059615949 0.0045935698 0.0044303098 0.0088609051 -19.213675 0 569700 -19.213675 -19.213675 0.00028339468 0.0075574044 0.0011497012 -0.0078569216 -19.213675 0 569800 -19.213675 -19.213675 -0.0014266518 -0.0023328789 -0.0010864678 -0.00086060866 -19.213675 0 569900 -19.213675 -19.213675 -0.00016674462 -0.00019309887 -0.0002932743 -1.3860688e-05 -19.213675 0 570000 -19.213675 -19.213675 -1.9749875e-05 2.8170893e-05 -3.2885883e-05 -5.4534637e-05 -19.213675 0 570100 -19.213675 -19.213675 1.026363e-05 1.2994611e-05 1.4636025e-05 3.1602541e-06 -19.213675 0 570109 -19.213675 -19.213675 -1.8911945e-06 -2.2703098e-06 -2.2671929e-06 -1.1360809e-06 -19.213675 0 Loop time of 6.27007 on 1 procs for 996 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2135882009 -19.2136746318 -19.2136746318 Force two-norm initial, final = 0.0498467 1.48738e-08 Force max component initial, final = 0.0483957 9.56558e-09 Final line search alpha, max atom move = 1 9.56558e-09 Iterations, force evaluations = 996 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0679 | 6.0679 | 6.0679 | 0.0 | 96.78 Neigh | 0.013403 | 0.013403 | 0.013403 | 0.0 | 0.21 Comm | 0.047432 | 0.047432 | 0.047432 | 0.0 | 0.76 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0010953 | 0.0010953 | 0.0010953 | 0.0 | 0.02 Other | | 0.14 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570109 -19.218096 -19.218096 -5.6196433 2.0920207 -1.8353906 -17.11556 -19.218096 0 570200 -19.218285 -19.218285 0.1776461 -0.2339425 0.27611155 0.49076925 -19.218285 0 570300 -19.218287 -19.218287 0.048710191 0.0072997845 0.12690026 0.011930524 -19.218287 0 570400 -19.218287 -19.218287 0.15117701 0.087485061 0.038941057 0.32710493 -19.218287 0 570500 -19.218288 -19.218288 -0.0095215004 -0.0048592405 -0.015882279 -0.0078229814 -19.218288 0 570600 -19.218288 -19.218288 -0.00026705733 -0.0019434631 0.00026300404 0.00087928701 -19.218288 0 570700 -19.218288 -19.218288 5.2985339e-07 -6.4449565e-07 -7.262707e-06 9.4967628e-06 -19.218288 0 570800 -19.218288 -19.218288 -1.4091642e-08 -2.5231136e-07 -1.1926607e-06 1.4026971e-06 -19.218288 0 570900 -19.218288 -19.218288 -3.2265081e-08 -1.7513663e-08 -3.5739712e-08 -4.3541869e-08 -19.218288 0 571000 -19.218288 -19.218288 -1.5576857e-09 1.0917624e-08 -8.6711129e-09 -6.9195684e-09 -19.218288 0 571078 -19.218288 -19.218288 9.4424514e-11 8.7400408e-11 4.187488e-11 1.5399825e-10 -19.218288 0 Loop time of 5.97908 on 1 procs for 969 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2180957695 -19.2182883321 -19.2182883321 Force two-norm initial, final = 0.0741624 9.7646e-13 Force max component initial, final = 0.0721149 6.48863e-13 Final line search alpha, max atom move = 1 6.48863e-13 Iterations, force evaluations = 969 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7813 | 5.7813 | 5.7813 | 0.0 | 96.69 Neigh | 0.018115 | 0.018115 | 0.018115 | 0.0 | 0.30 Comm | 0.045547 | 0.045547 | 0.045547 | 0.0 | 0.76 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.02 Other | | 0.1329 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571078 -19.224091 -19.224091 -7.2409636 2.5265468 -2.3323744 -21.917063 -19.224091 0 571100 -19.224381 -19.224381 0.25408954 0.17825188 0.25174132 0.33227542 -19.224381 0 571200 -19.224418 -19.224418 -0.90183619 0.73526753 -1.7606631 -1.680113 -19.224418 0 571300 -19.224422 -19.224422 0.068145968 0.27717977 -0.04827196 -0.024469904 -19.224422 0 571400 -19.224422 -19.224422 0.027781211 0.039687205 -0.051721122 0.095377549 -19.224422 0 571500 -19.224422 -19.224422 -0.037409639 -0.053990391 -0.04187023 -0.016368296 -19.224422 0 571600 -19.224422 -19.224422 0.0010895906 0.00085783756 0.00078298297 0.0016279512 -19.224422 0 571700 -19.224422 -19.224422 -0.0013294223 -0.0019420879 -0.001387214 -0.00065896507 -19.224422 0 571800 -19.224422 -19.224422 0.00049594672 0.00060308307 0.00067154364 0.00021321344 -19.224422 0 571900 -19.224422 -19.224422 1.5139367e-06 1.1676457e-06 1.9811012e-06 1.3930631e-06 -19.224422 0 572000 -19.224422 -19.224422 8.0687311e-07 8.8320216e-09 4.0929981e-06 -1.6812108e-06 -19.224422 0 572100 -19.224422 -19.224422 3.6328679e-10 1.1967384e-09 1.2173633e-09 -1.3242414e-09 -19.224422 0 572160 -19.224422 -19.224422 1.507617e-11 6.703929e-12 9.5412485e-11 -5.6887904e-11 -19.224422 0 Loop time of 6.84595 on 1 procs for 1082 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2240907255 -19.2244217942 -19.2244217942 Force two-norm initial, final = 0.0949279 9.32433e-13 Force max component initial, final = 0.0923265 4.01831e-13 Final line search alpha, max atom move = 0.5 2.00916e-13 Iterations, force evaluations = 1082 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.59 | 6.59 | 6.59 | 0.0 | 96.26 Neigh | 0.048643 | 0.048643 | 0.048643 | 0.0 | 0.71 Comm | 0.053738 | 0.053738 | 0.053738 | 0.0 | 0.78 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.001158 | 0.001158 | 0.001158 | 0.0 | 0.02 Other | | 0.1521 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572160 -19.231527 -19.231527 -8.6419795 3.3167463 -2.8096992 -26.432986 -19.231527 0 572200 -19.231992 -19.231992 -0.082129751 0.1134082 -0.23572552 -0.12407193 -19.231992 0 572300 -19.232018 -19.232018 -0.018078229 -0.036849534 0.20386969 -0.22125484 -19.232018 0 572400 -19.232018 -19.232018 0.010361729 0.0083301614 0.02867084 -0.0059158133 -19.232018 0 572500 -19.232018 -19.232018 0.00025344987 -0.00048824534 0.00085670182 0.00039189313 -19.232018 0 572600 -19.232018 -19.232018 0.0027458 0.0029707873 0.0028023098 0.002464303 -19.232018 0 572700 -19.232018 -19.232018 6.0078532e-05 0.00014339541 0.00010507838 -6.8238185e-05 -19.232018 0 572800 -19.232018 -19.232018 -5.2716938e-05 -2.8564797e-06 8.5140622e-06 -0.0001638084 -19.232018 0 572831 -19.232018 -19.232018 -5.4422704e-05 -4.108112e-05 -4.0730388e-05 -8.1456605e-05 -19.232018 0 Loop time of 4.17604 on 1 procs for 671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2315267773 -19.2320179419 -19.2320179419 Force two-norm initial, final = 0.114615 4.39155e-07 Force max component initial, final = 0.11132 3.43055e-07 Final line search alpha, max atom move = 1 3.43055e-07 Iterations, force evaluations = 671 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0177 | 4.0177 | 4.0177 | 0.0 | 96.21 Neigh | 0.031469 | 0.031469 | 0.031469 | 0.0 | 0.75 Comm | 0.033059 | 0.033059 | 0.033059 | 0.0 | 0.79 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.02 Other | | 0.09289 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572831 -19.240237 -19.240237 -9.9992457 3.6633062 -3.3949077 -30.266136 -19.240237 0 572900 -19.240866 -19.240866 0.19765369 -0.16936175 1.0667051 -0.30438232 -19.240866 0 573000 -19.240891 -19.240891 -0.0071823608 -0.027134854 -0.010118877 0.015706649 -19.240891 0 573100 -19.240891 -19.240891 -0.0067692528 -0.010981875 -0.00086566645 -0.0084602174 -19.240891 0 573200 -19.240891 -19.240891 -0.029905203 -0.041057126 -0.018968043 -0.029690441 -19.240891 0 573300 -19.240891 -19.240891 0.0015182972 0.003154644 0.00026083598 0.0011394115 -19.240891 0 573400 -19.240891 -19.240891 1.4322009e-05 -0.00029892704 0.0002761338 6.5759272e-05 -19.240891 0 573458 -19.240891 -19.240891 1.5943145e-05 2.7410608e-05 6.9102701e-05 -4.8683874e-05 -19.240891 0 Loop time of 3.9167 on 1 procs for 627 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.240236979 -19.2408913225 -19.2408913225 Force two-norm initial, final = 0.131225 3.76716e-07 Force max component initial, final = 0.127422 2.90835e-07 Final line search alpha, max atom move = 1 2.90835e-07 Iterations, force evaluations = 627 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7497 | 3.7497 | 3.7497 | 0.0 | 95.74 Neigh | 0.046077 | 0.046077 | 0.046077 | 0.0 | 1.18 Comm | 0.032632 | 0.032632 | 0.032632 | 0.0 | 0.83 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.02 Other | | 0.08745 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573458 -19.249887 -19.249887 -11.057232 3.8228213 -3.9863571 -33.00816 -19.249887 0 573500 -19.250609 -19.250609 -0.73945142 1.4025108 -2.1828016 -1.4380635 -19.250609 0 573600 -19.250667 -19.250667 0.017205114 0.012718283 0.034490577 0.0044064819 -19.250667 0 573700 -19.250668 -19.250668 -0.044443429 -0.10878894 -0.038747449 0.014206104 -19.250668 0 573800 -19.250668 -19.250668 -0.0053044134 -0.0062174607 -0.0075233518 -0.0021724276 -19.250668 0 573900 -19.250668 -19.250668 0.00019746437 0.00023453559 -0.00026211052 0.00061996803 -19.250668 0 574000 -19.250668 -19.250668 5.2036034e-05 8.0969252e-05 9.8303282e-05 -2.3164434e-05 -19.250668 0 574100 -19.250668 -19.250668 6.0848679e-06 -6.0910894e-05 6.2028557e-05 1.7136941e-05 -19.250668 0 574170 -19.250668 -19.250668 1.8375165e-08 1.7397481e-08 1.9580342e-08 1.8147672e-08 -19.250668 0 Loop time of 4.48496 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2498872103 -19.2506675559 -19.2506675559 Force two-norm initial, final = 0.143106 3.98397e-10 Force max component initial, final = 0.138916 8.23774e-11 Final line search alpha, max atom move = 0.5 4.11887e-11 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3072 | 4.3072 | 4.3072 | 0.0 | 96.04 Neigh | 0.039955 | 0.039955 | 0.039955 | 0.0 | 0.89 Comm | 0.036188 | 0.036188 | 0.036188 | 0.0 | 0.81 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.02 Other | | 0.1007 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574170 -19.259851 -19.259851 -11.112229 3.9042513 -4.3577947 -32.883144 -19.259851 0 574200 -19.260567 -19.260567 0.18619616 -0.19406763 -0.11437085 0.86702696 -19.260567 0 574300 -19.260624 -19.260624 1.0586637 -0.34346995 1.9086062 1.6108549 -19.260624 0 574400 -19.260647 -19.260647 0.079881081 0.049968165 0.23893774 -0.04926266 -19.260647 0 574500 -19.260647 -19.260647 0.015444408 0.0017154263 0.03476218 0.0098556191 -19.260647 0 574600 -19.260647 -19.260647 0.00032294204 0.00050693441 0.00032431815 0.00013757356 -19.260647 0 574700 -19.260647 -19.260647 -1.9012592e-05 -1.325898e-05 -6.6507373e-05 2.2728577e-05 -19.260647 0 574771 -19.260647 -19.260647 8.779538e-05 0.00018777162 -0.0001200492 0.00019566372 -19.260647 0 Loop time of 3.78137 on 1 procs for 601 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2598514182 -19.2606467659 -19.2606467659 Force two-norm initial, final = 0.142832 1.25414e-06 Force max component initial, final = 0.138336 8.23185e-07 Final line search alpha, max atom move = 1 8.23185e-07 Iterations, force evaluations = 601 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6044 | 3.6044 | 3.6044 | 0.0 | 95.32 Neigh | 0.060003 | 0.060003 | 0.060003 | 0.0 | 1.59 Comm | 0.032467 | 0.032467 | 0.032467 | 0.0 | 0.86 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.00 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.02 Other | | 0.08362 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43514 ave 43514 max 43514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43514 Ave neighs/atom = 375.121 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574771 -19.269015 -19.269015 -9.9069556 3.9137286 -4.2882657 -29.34633 -19.269015 0 574800 -19.269609 -19.269609 1.1599126 2.5258593 0.50625624 0.44762231 -19.269609 0 574900 -19.269658 -19.269658 0.18975618 0.15845466 0.30580834 0.10500554 -19.269658 0 575000 -19.269659 -19.269659 0.014903158 -0.017960493 0.096125512 -0.033455547 -19.269659 0 575100 -19.269659 -19.269659 0.018508112 0.027674602 0.010525325 0.017324409 -19.269659 0 575200 -19.269659 -19.269659 0.00041268493 0.0013015942 0.00073375805 -0.00079729747 -19.269659 0 575300 -19.269659 -19.269659 -0.00076597988 -0.0022375728 -0.00022436632 0.00016399947 -19.269659 0 575400 -19.269659 -19.269659 -0.00021225075 -0.00010807869 -6.5984653e-05 -0.00046268889 -19.269659 0 575450 -19.269659 -19.269659 -8.2162898e-07 -5.2389456e-05 0.00011296296 -6.3038393e-05 -19.269659 0 Loop time of 4.24505 on 1 procs for 679 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.26901549 -19.2696591844 -19.2696591844 Force two-norm initial, final = 0.127933 5.88078e-07 Force max component initial, final = 0.123409 4.74923e-07 Final line search alpha, max atom move = 1 4.74923e-07 Iterations, force evaluations = 679 1357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0747 | 4.0747 | 4.0747 | 0.0 | 95.99 Neigh | 0.040664 | 0.040664 | 0.040664 | 0.0 | 0.96 Comm | 0.034478 | 0.034478 | 0.034478 | 0.0 | 0.81 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.02 Other | | 0.09435 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43490 ave 43490 max 43490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43490 Ave neighs/atom = 374.914 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575450 -19.275803 -19.275803 -7.2934303 3.4841323 -3.955674 -21.408749 -19.275803 0 575500 -19.276128 -19.276128 0.62069482 -0.16252108 0.89059627 1.1340093 -19.276128 0 575600 -19.27614 -19.27614 -0.016640448 0.085834331 -0.049257213 -0.086498463 -19.27614 0 575700 -19.27614 -19.27614 -0.10422703 -0.17066613 -0.14921113 0.0071961609 -19.27614 0 575800 -19.276141 -19.276141 0.10829649 0.072861718 0.1205117 0.13151606 -19.276141 0 575900 -19.276141 -19.276141 0.00054839677 0.0022591065 -0.00091629786 0.00030238166 -19.276141 0 576000 -19.276141 -19.276141 0.00010085407 -0.00084242173 -0.00076398135 0.0019089653 -19.276141 0 576100 -19.276141 -19.276141 -4.4577782e-05 -0.00079327587 0.00062037643 3.9166089e-05 -19.276141 0 576156 -19.276141 -19.276141 -7.5365096e-07 -3.1683055e-06 2.423425e-06 -1.5160724e-06 -19.276141 0 Loop time of 4.51651 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2758028948 -19.2761411594 -19.2761411594 Force two-norm initial, final = 0.094239 1.13332e-06 Force max component initial, final = 0.0899994 2.18562e-07 Final line search alpha, max atom move = 0.5 1.09281e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3538 | 4.3538 | 4.3538 | 0.0 | 96.40 Neigh | 0.027097 | 0.027097 | 0.027097 | 0.0 | 0.60 Comm | 0.034806 | 0.034806 | 0.034806 | 0.0 | 0.77 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.02 Other | | 0.09986 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576156 -19.278431 -19.278431 -2.5465043 3.0208766 -2.8621124 -7.7982772 -19.278431 0 576200 -19.278473 -19.278473 -0.30480109 -1.702488 0.60027741 0.18780731 -19.278473 0 576300 -19.278477 -19.278477 -0.036409994 -0.023644035 -0.086294028 0.00070808179 -19.278477 0 576400 -19.278477 -19.278477 0.00026419744 -0.00073103191 0.004810494 -0.0032868698 -19.278477 0 576500 -19.278477 -19.278477 2.2891279e-05 4.5717872e-05 -9.253404e-05 0.00011549001 -19.278477 0 576576 -19.278477 -19.278477 -4.8254573e-06 7.2649921e-06 -1.3013642e-05 -8.7277216e-06 -19.278477 0 Loop time of 2.60212 on 1 procs for 420 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2784307723 -19.2784768718 -19.2784768718 Force two-norm initial, final = 0.0376979 8.25728e-08 Force max component initial, final = 0.0327752 5.46941e-08 Final line search alpha, max atom move = 0.5 2.7347e-08 Iterations, force evaluations = 420 839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5134 | 2.5134 | 2.5134 | 0.0 | 96.59 Neigh | 0.010258 | 0.010258 | 0.010258 | 0.0 | 0.39 Comm | 0.020145 | 0.020145 | 0.020145 | 0.0 | 0.77 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.02 Other | | 0.05782 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576576 -19.27575 -19.27575 3.2226188 1.9395884 -1.3447412 9.0730092 -19.27575 0 576600 -19.2758 -19.2758 1.1501933 2.8061531 1.3572459 -0.712819 -19.2758 0 576700 -19.275804 -19.275804 -0.10355029 -0.17976602 0.016740993 -0.14762584 -19.275804 0 576800 -19.275805 -19.275805 -0.028135708 -0.09418148 0.055039235 -0.045264878 -19.275805 0 576900 -19.275806 -19.275806 0.010454448 0.0063792022 0.077266066 -0.052281923 -19.275806 0 577000 -19.275806 -19.275806 0.0041049786 0.0022938991 0.019371632 -0.0093505949 -19.275806 0 577100 -19.275806 -19.275806 3.6924705e-05 4.6203463e-05 3.3191342e-05 3.137931e-05 -19.275806 0 577168 -19.275806 -19.275806 1.4896102e-05 1.2136762e-05 -2.1016748e-06 3.465322e-05 -19.275806 0 Loop time of 3.68654 on 1 procs for 592 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2757497908 -19.2758060309 -19.2758060309 Force two-norm initial, final = 0.0400722 1.55058e-07 Force max component initial, final = 0.0381298 1.45629e-07 Final line search alpha, max atom move = 1 1.45629e-07 Iterations, force evaluations = 592 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5647 | 3.5647 | 3.5647 | 0.0 | 96.70 Neigh | 0.011096 | 0.011096 | 0.011096 | 0.0 | 0.30 Comm | 0.027994 | 0.027994 | 0.027994 | 0.0 | 0.76 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.00 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.02 Other | | 0.08192 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577168 -19.268154 -19.268154 9.032572 0.80729054 0.30211301 25.988313 -19.268154 0 577200 -19.268556 -19.268556 -0.933096 -0.19821657 -3.3278487 0.72677728 -19.268556 0 577300 -19.268588 -19.268588 -0.99055013 -1.4179213 -1.3457118 -0.20801737 -19.268588 0 577400 -19.26859 -19.26859 0.020626558 -0.045783692 0.082113208 0.025550159 -19.26859 0 577500 -19.26859 -19.26859 0.0019875856 -0.010618786 -0.014144468 0.03072601 -19.26859 0 577600 -19.26859 -19.26859 0.0031944528 0.0031417359 0.0024651253 0.003976497 -19.26859 0 577700 -19.26859 -19.26859 -0.00025464398 -0.0015840391 -0.0011060478 0.0019261549 -19.26859 0 577737 -19.26859 -19.26859 -0.00019405641 0.00018079783 0.00058441636 -0.0013473834 -19.26859 0 Loop time of 3.58438 on 1 procs for 569 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2681535712 -19.2685901937 -19.2685901937 Force two-norm initial, final = 0.111266 7.30015e-06 Force max component initial, final = 0.109227 5.66264e-06 Final line search alpha, max atom move = 1 5.66264e-06 Iterations, force evaluations = 569 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4422 | 3.4422 | 3.4422 | 0.0 | 96.03 Neigh | 0.033488 | 0.033488 | 0.033488 | 0.0 | 0.93 Comm | 0.028594 | 0.028594 | 0.028594 | 0.0 | 0.80 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.00 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.02 Other | | 0.07932 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577737 -19.2574 -19.2574 13.149383 -0.89761971 1.5767428 38.769025 -19.2574 0 577800 -19.258279 -19.258279 0.18577507 0.4579438 0.088600654 0.01078076 -19.258279 0 577900 -19.258318 -19.258318 -0.087262661 -0.090535916 -0.17389556 0.0026434929 -19.258318 0 578000 -19.25832 -19.25832 0.07278135 0.0045745971 0.095750541 0.11801891 -19.25832 0 578100 -19.25832 -19.25832 0.01433906 0.018010078 0.012256324 0.012750777 -19.25832 0 578200 -19.25832 -19.25832 0.013092831 0.0034783513 0.03482087 0.00097927361 -19.25832 0 578300 -19.25832 -19.25832 -0.002951607 -0.00012484365 -0.0038769922 -0.0048529851 -19.25832 0 578400 -19.25832 -19.25832 -6.0245066e-05 -0.0036717856 -0.00054092251 0.0040319729 -19.25832 0 578500 -19.25832 -19.25832 -0.00091499834 -0.00018863322 -0.001595317 -0.00096104481 -19.25832 0 578529 -19.25832 -19.25832 0.00012459063 0.00035972437 -0.00011401337 0.00012806091 -19.25832 0 Loop time of 4.90921 on 1 procs for 792 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2574001775 -19.258319984 -19.258319984 Force two-norm initial, final = 0.166053 1.72037e-06 Force max component initial, final = 0.162986 1.51306e-06 Final line search alpha, max atom move = 1 1.51306e-06 Iterations, force evaluations = 792 1583 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7084 | 4.7084 | 4.7084 | 0.0 | 95.91 Neigh | 0.049487 | 0.049487 | 0.049487 | 0.0 | 1.01 Comm | 0.040176 | 0.040176 | 0.040176 | 0.0 | 0.82 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.02 Other | | 0.1101 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 56 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578529 -19.245467 -19.245467 15.307872 -1.7762911 2.3027468 45.39716 -19.245467 0 578600 -19.246651 -19.246651 -0.026427542 -0.058104081 -0.20392764 0.1827491 -19.246651 0 578700 -19.246687 -19.246687 0.12925306 0.14441787 0.1068845 0.13645681 -19.246687 0 578800 -19.246688 -19.246688 0.0010678639 -0.0004471092 0.0040213558 -0.00037065487 -19.246688 0 578900 -19.246688 -19.246688 0.0027360883 0.0036559837 0.00034172155 0.0042105596 -19.246688 0 579000 -19.246688 -19.246688 0.00021005633 9.9872826e-05 0.00020403364 0.00032626252 -19.246688 0 579053 -19.246688 -19.246688 -9.5256189e-05 -0.00012697993 -0.00019856262 3.9773978e-05 -19.246688 0 Loop time of 3.39159 on 1 procs for 524 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2454670177 -19.2466875541 -19.2466875541 Force two-norm initial, final = 0.194637 1.4184e-06 Force max component initial, final = 0.190924 8.35408e-07 Final line search alpha, max atom move = 1 8.35408e-07 Iterations, force evaluations = 524 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2339 | 3.2339 | 3.2339 | 0.0 | 95.35 Neigh | 0.053086 | 0.053086 | 0.053086 | 0.0 | 1.57 Comm | 0.028771 | 0.028771 | 0.028771 | 0.0 | 0.85 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.02 Other | | 0.07515 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579053 -19.233741 -19.233741 15.542814 -2.6771624 2.62683 46.678775 -19.233741 0 579100 -19.234947 -19.234947 -0.28159474 -0.23272678 -0.49990561 -0.11215184 -19.234947 0 579200 -19.235005 -19.235005 -0.0054998731 0.014724786 -0.043598408 0.012374003 -19.235005 0 579300 -19.235005 -19.235005 -0.052324442 0.0098184334 -0.076404244 -0.090387515 -19.235005 0 579400 -19.235005 -19.235005 0.029120366 0.042304694 -0.011422789 0.056479191 -19.235005 0 579500 -19.235005 -19.235005 -0.00024184879 -0.0079328364 -0.0026578155 0.0098651056 -19.235005 0 579600 -19.235005 -19.235005 0.0021209505 0.0097442005 -0.0007192248 -0.0026621241 -19.235005 0 579700 -19.235005 -19.235005 -0.010711139 -0.014600466 -0.013926105 -0.0036068453 -19.235005 0 579800 -19.235005 -19.235005 0.00091087572 0.0010157786 -0.00057384438 0.0022906929 -19.235005 0 579900 -19.235005 -19.235005 -0.00024031192 -0.00018202027 -0.00040587277 -0.00013304273 -19.235005 0 579977 -19.235005 -19.235005 1.5215538e-05 1.8500727e-05 -1.5858168e-06 2.8731704e-05 -19.235005 0 Loop time of 5.8676 on 1 procs for 924 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2337407448 -19.2350052984 -19.2350052984 Force two-norm initial, final = 0.200374 1.5755e-07 Force max component initial, final = 0.196403 1.20883e-07 Final line search alpha, max atom move = 1 1.20883e-07 Iterations, force evaluations = 924 1845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6346 | 5.6346 | 5.6346 | 0.0 | 96.03 Neigh | 0.052259 | 0.052259 | 0.052259 | 0.0 | 0.89 Comm | 0.047204 | 0.047204 | 0.047204 | 0.0 | 0.80 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.0015857 | 0.0015857 | 0.0015857 | 0.0 | 0.03 Other | | 0.1318 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 60 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579977 -19.229898 -19.229898 6.2389179 1.4399404 -1.5373764 18.81419 -19.229898 0 580000 -19.230088 -19.230088 -0.70050694 -0.75581301 -0.53732798 -0.80837982 -19.230088 0 580100 -19.230115 -19.230115 -0.034661023 -0.037844227 -0.039407828 -0.026731015 -19.230115 0 580200 -19.230115 -19.230115 -0.022308032 -0.022323273 -0.013682582 -0.03091824 -19.230115 0 580300 -19.230116 -19.230116 -0.0093605847 -0.012642695 -0.0027715218 -0.012667537 -19.230116 0 580400 -19.230116 -19.230116 0.0010356711 -0.00087093634 0.0008892677 0.003088682 -19.230116 0 580500 -19.230116 -19.230116 0.00053778775 -0.00032991742 0.0014665724 0.0004767083 -19.230116 0 580600 -19.230116 -19.230116 0.00053507562 0.00039518488 0.0012816422 -7.1600218e-05 -19.230116 0 580643 -19.230116 -19.230116 -0.00021067131 0.00040698724 -0.00024264326 -0.00079635791 -19.230116 0 Loop time of 4.17158 on 1 procs for 666 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.229897744 -19.2301157005 -19.2301157005 Force two-norm initial, final = 0.0810032 3.97664e-06 Force max component initial, final = 0.0791987 3.35223e-06 Final line search alpha, max atom move = 1 3.35223e-06 Iterations, force evaluations = 666 1331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0241 | 4.0241 | 4.0241 | 0.0 | 96.47 Neigh | 0.020102 | 0.020102 | 0.020102 | 0.0 | 0.48 Comm | 0.032488 | 0.032488 | 0.032488 | 0.0 | 0.78 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.02 Other | | 0.0939 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580643 -19.217939 -19.217939 15.017401 -2.7034021 1.9019827 45.853623 -19.217939 0 580700 -19.219072 -19.219072 0.41737944 0.47643669 0.43040234 0.34529928 -19.219072 0 580800 -19.219118 -19.219118 0.021135652 0.021422605 0.26444994 -0.22246559 -19.219118 0 580900 -19.219118 -19.219118 0.061122879 0.054120858 0.098454535 0.030793244 -19.219118 0 581000 -19.219118 -19.219118 0.0063091968 -0.036043282 0.1348053 -0.079834429 -19.219118 0 581100 -19.219118 -19.219118 0.004957894 -0.027103911 0.033400717 0.0085768756 -19.219118 0 581200 -19.219118 -19.219118 0.00072545481 0.0007066968 0.0014183945 5.1273088e-05 -19.219118 0 581300 -19.219118 -19.219118 0.0001052392 0.00043608473 -0.0010686227 0.00094825554 -19.219118 0 581400 -19.219118 -19.219118 -0.00037557945 0.00024624805 -0.00091034989 -0.0004626365 -19.219118 0 581500 -19.219118 -19.219118 -1.6582017e-06 2.6636034e-05 -3.5653434e-05 4.0427953e-06 -19.219118 0 581600 -19.219118 -19.219118 2.7060755e-07 9.3413254e-07 -7.2875442e-07 6.0644453e-07 -19.219118 0 581613 -19.219118 -19.219118 1.3954545e-07 3.5968587e-07 1.045257e-07 -4.557523e-08 -19.219118 0 Loop time of 6.14299 on 1 procs for 970 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2179393529 -19.2191180064 -19.2191180064 Force two-norm initial, final = 0.196663 2.33016e-09 Force max component initial, final = 0.193061 1.51527e-09 Final line search alpha, max atom move = 1 1.51527e-09 Iterations, force evaluations = 970 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8947 | 5.8947 | 5.8947 | 0.0 | 95.96 Neigh | 0.059714 | 0.059714 | 0.059714 | 0.0 | 0.97 Comm | 0.049908 | 0.049908 | 0.049908 | 0.0 | 0.81 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.0010793 | 0.0010793 | 0.0010793 | 0.0 | 0.02 Other | | 0.1374 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 60 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581613 -19.208581 -19.208581 13.081273 -3.111137 1.8021524 40.552802 -19.208581 0 581700 -19.209495 -19.209495 -0.73367507 1.6944379 -1.8253435 -2.0701197 -19.209495 0 581800 -19.209505 -19.209505 -0.008370153 -0.051190681 -0.042798815 0.068879037 -19.209505 0 581900 -19.209505 -19.209505 0.0035066937 0.0054864887 -0.0074704025 0.012503995 -19.209505 0 582000 -19.209505 -19.209505 0.0081880542 0.013288478 0.015426096 -0.0041504117 -19.209505 0 582100 -19.209505 -19.209505 0.0010974884 0.0036338477 0.0037159609 -0.0040573433 -19.209505 0 582200 -19.209505 -19.209505 -1.3952172e-05 8.4042548e-05 5.5683258e-05 -0.00018158232 -19.209505 0 582300 -19.209505 -19.209505 -1.3562369e-06 -1.7405252e-07 7.9185988e-07 -4.6865182e-06 -19.209505 0 582381 -19.209505 -19.209505 -8.3011001e-08 -1.5192221e-07 1.6351576e-08 -1.1346236e-07 -19.209505 0 Loop time of 4.85962 on 1 procs for 768 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2085806314 -19.2095051749 -19.2095051749 Force two-norm initial, final = 0.174181 1.11457e-09 Force max component initial, final = 0.170825 6.40277e-10 Final line search alpha, max atom move = 0.5 3.20138e-10 Iterations, force evaluations = 768 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6753 | 4.6753 | 4.6753 | 0.0 | 96.21 Neigh | 0.036886 | 0.036886 | 0.036886 | 0.0 | 0.76 Comm | 0.038341 | 0.038341 | 0.038341 | 0.0 | 0.79 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.00 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.02 Other | | 0.108 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582381 -19.200734 -19.200734 10.885032 -3.024632 1.6302756 34.049453 -19.200734 0 582400 -19.2013 -19.2013 0.48980524 0.65184656 0.31160652 0.50596263 -19.2013 0 582500 -19.201398 -19.201398 0.3708737 0.40463093 0.28287 0.42512017 -19.201398 0 582600 -19.201401 -19.201401 0.25635304 0.25209716 -0.19549923 0.7124612 -19.201401 0 582700 -19.201401 -19.201401 0.031630491 0.10207561 0.032599401 -0.039783535 -19.201401 0 582800 -19.201402 -19.201402 -0.0036941906 -0.0060306003 0.0025701683 -0.0076221398 -19.201402 0 582900 -19.201402 -19.201402 -0.0031330886 -0.0010890592 0.0077714492 -0.016081656 -19.201402 0 583000 -19.201402 -19.201402 -0.00028068374 0.0024783936 0.0010284217 -0.0043488665 -19.201402 0 583100 -19.201402 -19.201402 0.0022137123 0.0020599061 0.0022638271 0.0023174037 -19.201402 0 583135 -19.201402 -19.201402 0.0023829552 0.0024802032 0.0024168765 0.0022517859 -19.201402 0 Loop time of 4.71899 on 1 procs for 754 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2007339288 -19.2014017172 -19.2014017172 Force two-norm initial, final = 0.146478 1.74703e-05 Force max component initial, final = 0.143492 1.04565e-05 Final line search alpha, max atom move = 1 1.04565e-05 Iterations, force evaluations = 754 1507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5387 | 4.5387 | 4.5387 | 0.0 | 96.18 Neigh | 0.037026 | 0.037026 | 0.037026 | 0.0 | 0.78 Comm | 0.037255 | 0.037255 | 0.037255 | 0.0 | 0.79 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.02 Other | | 0.1049 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583135 -19.194388 -19.194388 8.9362364 -2.5433852 1.4468796 27.905215 -19.194388 0 583200 -19.194821 -19.194821 0.35237739 0.1952931 0.22589042 0.63594865 -19.194821 0 583300 -19.194837 -19.194837 -0.011449366 -0.012287137 -0.0075197201 -0.014541242 -19.194837 0 583400 -19.194837 -19.194837 0.0062813768 0.0052784153 -0.0069404251 0.02050614 -19.194837 0 583500 -19.194837 -19.194837 -0.00087547348 -0.0010503094 -0.0013338828 -0.00024222828 -19.194837 0 583600 -19.194837 -19.194837 -1.7432088e-06 0.00013422867 -4.9332925e-05 -9.0125367e-05 -19.194837 0 583700 -19.194837 -19.194837 0.00011531512 0.00011443622 0.00019304147 3.8467664e-05 -19.194837 0 583800 -19.194837 -19.194837 1.8202809e-06 -4.0869508e-05 1.4511425e-05 3.1818925e-05 -19.194837 0 583805 -19.194837 -19.194837 2.0747927e-06 4.7470768e-06 -7.0418952e-06 8.5191967e-06 -19.194837 0 Loop time of 4.231 on 1 procs for 670 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1943881139 -19.194837287 -19.194837287 Force two-norm initial, final = 0.120084 5.20169e-08 Force max component initial, final = 0.117642 3.5915e-08 Final line search alpha, max atom move = 1 3.5915e-08 Iterations, force evaluations = 670 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.075 | 4.075 | 4.075 | 0.0 | 96.31 Neigh | 0.028132 | 0.028132 | 0.028132 | 0.0 | 0.66 Comm | 0.03316 | 0.03316 | 0.03316 | 0.0 | 0.78 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.02 Other | | 0.09384 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 33 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583805 -19.189516 -19.189516 6.8190785 -1.9802428 0.99252676 21.444952 -19.189516 0 583900 -19.189783 -19.189783 0.070447264 -0.053526304 0.047918977 0.21694912 -19.189783 0 584000 -19.189785 -19.189785 -0.0337738 -0.096939591 0.012161268 -0.016543078 -19.189785 0 584100 -19.189785 -19.189785 0.011090845 -0.015362492 0.032707617 0.01592741 -19.189785 0 584200 -19.189785 -19.189785 0.0013113078 -0.0010466617 0.0031698508 0.0018107344 -19.189785 0 584300 -19.189785 -19.189785 0.00099716832 -0.0033812465 0.0052486729 0.0011240786 -19.189785 0 584400 -19.189785 -19.189785 0.002576551 -0.0011407477 0.0061941885 0.0026762121 -19.189785 0 584500 -19.189785 -19.189785 0.0017845743 0.00050456966 0.0051040478 -0.00025489447 -19.189785 0 584600 -19.189785 -19.189785 0.0022473205 0.0017872426 0.00038668785 0.004568031 -19.189785 0 584700 -19.189785 -19.189785 -0.00037964199 -0.00023411083 -0.00087816391 -2.6651239e-05 -19.189785 0 584800 -19.189785 -19.189785 -2.905674e-05 0.00018514013 1.9260654e-05 -0.00029157101 -19.189785 0 584830 -19.189785 -19.189785 -0.00015491847 -4.2123527e-05 -0.00019888126 -0.00022375062 -19.189785 0 Loop time of 6.50761 on 1 procs for 1025 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1895160114 -19.1897850531 -19.1897850531 Force two-norm initial, final = 0.0922803 1.28717e-06 Force max component initial, final = 0.0904356 9.4358e-07 Final line search alpha, max atom move = 1 9.4358e-07 Iterations, force evaluations = 1025 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2918 | 6.2918 | 6.2918 | 0.0 | 96.68 Neigh | 0.021796 | 0.021796 | 0.021796 | 0.0 | 0.33 Comm | 0.048962 | 0.048962 | 0.048962 | 0.0 | 0.75 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0011759 | 0.0011759 | 0.0011759 | 0.0 | 0.02 Other | | 0.1436 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584830 -19.186076 -19.186076 4.6512495 -1.7256183 0.62145661 15.05791 -19.186076 0 584900 -19.186209 -19.186209 0.95394845 0.79505686 0.99893633 1.0678522 -19.186209 0 585000 -19.18621 -19.18621 0.0071766944 0.09777815 0.16940466 -0.24565273 -19.18621 0 585100 -19.18621 -19.18621 -0.16560289 -0.15345393 -0.22056185 -0.12279289 -19.18621 0 585200 -19.186211 -19.186211 0.0031966382 -0.071563428 0.080546694 0.00060664853 -19.186211 0 585300 -19.186211 -19.186211 -0.0021616271 -0.00099197371 -0.0055917112 9.8803518e-05 -19.186211 0 585400 -19.186211 -19.186211 -0.00046639827 -0.00044126889 0.0027345238 -0.0036924497 -19.186211 0 585500 -19.186211 -19.186211 -0.00066419665 -0.00045675702 -0.00093470745 -0.00060112548 -19.186211 0 585600 -19.186211 -19.186211 -0.00018852786 -0.00024170353 -0.00019716954 -0.0001267105 -19.186211 0 585700 -19.186211 -19.186211 4.9606894e-05 5.055109e-05 5.3590486e-05 4.4679106e-05 -19.186211 0 585800 -19.186211 -19.186211 -1.1978475e-05 -1.017776e-05 -1.1990028e-05 -1.3767637e-05 -19.186211 0 585900 -19.186211 -19.186211 -7.5585712e-07 -1.0359142e-06 -7.3792458e-07 -4.937326e-07 -19.186211 0 585930 -19.186211 -19.186211 1.4046932e-08 6.9313092e-09 5.5161643e-08 -1.9952156e-08 -19.186211 0 Loop time of 6.98329 on 1 procs for 1100 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1860757406 -19.1862107188 -19.1862107188 Force two-norm initial, final = 0.0649349 3.35517e-10 Force max component initial, final = 0.0635164 2.32716e-10 Final line search alpha, max atom move = 0.5 1.16358e-10 Iterations, force evaluations = 1100 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7587 | 6.7587 | 6.7587 | 0.0 | 96.78 Neigh | 0.014428 | 0.014428 | 0.014428 | 0.0 | 0.21 Comm | 0.052778 | 0.052778 | 0.052778 | 0.0 | 0.76 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0011704 | 0.0011704 | 0.0011704 | 0.0 | 0.02 Other | | 0.1559 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585930 -19.184035 -19.184035 2.962073 -0.76352553 0.48688263 9.1628618 -19.184035 0 586000 -19.184084 -19.184084 0.2685035 0.17191232 0.63875674 -0.0051585763 -19.184084 0 586100 -19.184084 -19.184084 0.015409192 0.015139631 0.029592619 0.001495326 -19.184084 0 586200 -19.184084 -19.184084 0.0081015074 0.012606942 0.00030614715 0.011391433 -19.184084 0 586300 -19.184084 -19.184084 -0.024152937 -0.026209017 -0.040864911 -0.0053848841 -19.184084 0 586400 -19.184084 -19.184084 0.0048084637 0.009504613 0.0011696628 0.0037511153 -19.184084 0 586410 -19.184084 -19.184084 -5.0112127e-06 -0.0010529989 0.001492822 -0.00045485667 -19.184084 0 Loop time of 2.95088 on 1 procs for 480 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1840352268 -19.1840844417 -19.1840844417 Force two-norm initial, final = 0.0393942 9.37881e-06 Force max component initial, final = 0.0386569 6.29866e-06 Final line search alpha, max atom move = 1 6.29866e-06 Iterations, force evaluations = 480 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8513 | 2.8513 | 2.8513 | 0.0 | 96.62 Neigh | 0.0097227 | 0.0097227 | 0.0097227 | 0.0 | 0.33 Comm | 0.02283 | 0.02283 | 0.02283 | 0.0 | 0.77 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.02 Other | | 0.06642 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586410 -19.183375 -19.183375 0.96360696 -0.21166341 0.14213882 2.9603455 -19.183375 0 586500 -19.18338 -19.18338 0.11295717 0.16491387 0.18660648 -0.012648855 -19.18338 0 586600 -19.18338 -19.18338 -0.012592771 -0.019755926 0.003911645 -0.021934031 -19.18338 0 586700 -19.18338 -19.18338 -0.011136344 -0.0089147319 -0.015180245 -0.009314056 -19.18338 0 586800 -19.18338 -19.18338 -2.7943439e-05 3.8545764e-05 -0.00016291165 4.0535569e-05 -19.18338 0 586862 -19.18338 -19.18338 -6.2474092e-05 -7.467551e-05 -5.5653401e-05 -5.7093365e-05 -19.18338 0 Loop time of 2.75347 on 1 procs for 452 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1833746279 -19.183380005 -19.183380005 Force two-norm initial, final = 0.0127217 6.32962e-07 Force max component initial, final = 0.0124907 3.15093e-07 Final line search alpha, max atom move = 1 3.15093e-07 Iterations, force evaluations = 452 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.665 | 2.665 | 2.665 | 0.0 | 96.79 Neigh | 0.0047302 | 0.0047302 | 0.0047302 | 0.0 | 0.17 Comm | 0.02115 | 0.02115 | 0.02115 | 0.0 | 0.77 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.00 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.02 Other | | 0.06205 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586862 -19.184085 -19.184085 -0.905707 0.31931835 -0.087171794 -2.9492676 -19.184085 0 586900 -19.18409 -19.18409 -0.085996952 -0.54367895 0.12883686 0.15685123 -19.18409 0 587000 -19.18409 -19.18409 -0.0024261981 -0.001877487 -0.0066446955 0.0012435883 -19.18409 0 587100 -19.18409 -19.18409 -0.0019951559 -0.00075875538 -0.0027938255 -0.0024328867 -19.18409 0 587200 -19.18409 -19.18409 -0.0060382663 0.0008674024 -0.012162698 -0.0068195036 -19.18409 0 587300 -19.18409 -19.18409 0.00018909519 0.00017213645 0.00019141989 0.00020372923 -19.18409 0 587400 -19.18409 -19.18409 1.7857233e-05 1.4995e-05 2.3932711e-05 1.4643987e-05 -19.18409 0 587500 -19.18409 -19.18409 2.248381e-06 2.658323e-06 2.7961913e-06 1.2906289e-06 -19.18409 0 587600 -19.18409 -19.18409 3.9737744e-07 6.25135e-07 1.4434395e-07 4.2265338e-07 -19.18409 0 587700 -19.18409 -19.18409 4.4408923e-09 1.2403357e-09 8.4071495e-09 3.6751916e-09 -19.18409 0 587745 -19.18409 -19.18409 -1.4954398e-09 2.1567269e-10 -2.4523308e-09 -2.2496613e-09 -19.18409 0 Loop time of 5.64468 on 1 procs for 883 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1840851499 -19.1840903481 -19.1840903481 Force two-norm initial, final = 0.0126952 1.52327e-11 Force max component initial, final = 0.0124444 1.03472e-11 Final line search alpha, max atom move = 1 1.03472e-11 Iterations, force evaluations = 883 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4726 | 5.4726 | 5.4726 | 0.0 | 96.95 Neigh | 0.0016298 | 0.0016298 | 0.0016298 | 0.0 | 0.03 Comm | 0.04235 | 0.04235 | 0.04235 | 0.0 | 0.75 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.02 Other | | 0.127 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587745 -19.186175 -19.186175 -2.6572378 0.96309334 -0.38544735 -8.5493595 -19.186175 0 587800 -19.186221 -19.186221 0.015168243 0.051940911 -0.023968282 0.017532101 -19.186221 0 587900 -19.186222 -19.186222 -0.0031215676 -0.0053419832 -0.0035713362 -0.00045138336 -19.186222 0 588000 -19.186222 -19.186222 -0.00065453721 -0.00089760447 -0.0002209898 -0.00084501736 -19.186222 0 588100 -19.186222 -19.186222 -2.2911798e-07 4.1393766e-07 -1.9196819e-06 8.1839033e-07 -19.186222 0 Loop time of 2.2034 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1861753054 -19.1862217182 -19.1862217182 Force two-norm initial, final = 0.0368649 4.72005e-07 Force max component initial, final = 0.0360727 8.65717e-08 Final line search alpha, max atom move = 0.5 4.32858e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1246 | 2.1246 | 2.1246 | 0.0 | 96.42 Neigh | 0.01195 | 0.01195 | 0.01195 | 0.0 | 0.54 Comm | 0.017313 | 0.017313 | 0.017313 | 0.0 | 0.79 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.02 Other | | 0.04913 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588100 -19.189663 -19.189663 -4.4107638 1.4394203 -0.59076013 -14.080952 -19.189663 0 588200 -19.18979 -19.18979 0.3432955 0.33978134 0.71459249 -0.024487326 -19.18979 0 588300 -19.189792 -19.189792 -0.065653574 -0.17840143 -0.054433215 0.035873923 -19.189792 0 588400 -19.189792 -19.189792 -0.038374343 -0.026558652 -0.095273128 0.0067087505 -19.189792 0 588500 -19.189792 -19.189792 0.0052532652 0.0024146628 0.009952663 0.0033924698 -19.189792 0 588600 -19.189792 -19.189792 -0.0038694062 -0.011110517 0.002338344 -0.0028360452 -19.189792 0 588700 -19.189792 -19.189792 0.00091796254 7.8434225e-05 0.0021345382 0.00054091518 -19.189792 0 588800 -19.189792 -19.189792 -0.00024420481 -0.00031743412 -0.00034945226 -6.5728044e-05 -19.189792 0 588821 -19.189792 -19.189792 1.1164266e-05 2.1447367e-05 1.9383617e-05 -7.3381851e-06 -19.189792 0 Loop time of 4.46294 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1896632274 -19.1897917426 -19.1897917426 Force two-norm initial, final = 0.0606436 2.68155e-07 Force max component initial, final = 0.0594061 9.04671e-08 Final line search alpha, max atom move = 0.5 4.52335e-08 Iterations, force evaluations = 721 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3067 | 4.3067 | 4.3067 | 0.0 | 96.50 Neigh | 0.021505 | 0.021505 | 0.021505 | 0.0 | 0.48 Comm | 0.034455 | 0.034455 | 0.034455 | 0.0 | 0.77 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.02 Other | | 0.09933 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588821 -19.194582 -19.194582 -6.2099814 1.7383161 -0.88980323 -19.478457 -19.194582 0 588900 -19.19483 -19.19483 -0.52332209 -0.5306016 0.47922648 -1.5185911 -19.19483 0 589000 -19.194833 -19.194833 0.015294107 0.048781668 0.08408427 -0.086983617 -19.194833 0 589100 -19.194833 -19.194833 0.022725274 0.050536307 0.026711437 -0.009071921 -19.194833 0 589200 -19.194833 -19.194833 0.011662826 0.010115416 0.13665121 -0.11177814 -19.194833 0 589300 -19.194833 -19.194833 -0.00048008457 0.00072782993 -5.5925185e-05 -0.0021121584 -19.194833 0 589371 -19.194833 -19.194833 -0.0022115315 -0.002564306 -0.0024457413 -0.0016245471 -19.194833 0 Loop time of 3.41994 on 1 procs for 550 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.194582344 -19.1948334574 -19.1948334574 Force two-norm initial, final = 0.083799 1.65014e-05 Force max component initial, final = 0.0821633 1.08138e-05 Final line search alpha, max atom move = 1 1.08138e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2908 | 3.2908 | 3.2908 | 0.0 | 96.22 Neigh | 0.02539 | 0.02539 | 0.02539 | 0.0 | 0.74 Comm | 0.027204 | 0.027204 | 0.027204 | 0.0 | 0.80 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.00 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.02 Other | | 0.07584 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589371 -19.200974 -19.200974 -7.8676339 2.1801259 -1.1128082 -24.670219 -19.200974 0 589400 -19.201349 -19.201349 -3.9468038 -2.7095677 -2.2489335 -6.8819102 -19.201349 0 589500 -19.201385 -19.201385 -0.21743955 -0.072258923 -0.40170972 -0.17835001 -19.201385 0 589600 -19.201386 -19.201386 0.01311203 -0.012202158 0.010565116 0.040973132 -19.201386 0 589700 -19.201386 -19.201386 -0.0025221691 -0.0074194235 0.0071223041 -0.0072693879 -19.201386 0 589800 -19.201386 -19.201386 0.00028750993 -0.00041686563 0.0008222338 0.00045716163 -19.201386 0 589876 -19.201386 -19.201386 1.7121437e-05 -0.00010312776 7.802916e-05 7.6462914e-05 -19.201386 0 Loop time of 3.10046 on 1 procs for 505 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2009742777 -19.2013858342 -19.2013858342 Force two-norm initial, final = 0.106117 9.59985e-07 Force max component initial, final = 0.104037 4.34753e-07 Final line search alpha, max atom move = 1 4.34753e-07 Iterations, force evaluations = 505 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9668 | 2.9668 | 2.9668 | 0.0 | 95.69 Neigh | 0.038635 | 0.038635 | 0.038635 | 0.0 | 1.25 Comm | 0.025702 | 0.025702 | 0.025702 | 0.0 | 0.83 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.02 Other | | 0.06862 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589876 -19.208862 -19.208862 -9.6122353 2.3636132 -1.4985447 -29.701774 -19.208862 0 589900 -19.209393 -19.209393 -1.7897945 -2.7917203 -0.54339141 -2.0342719 -19.209393 0 590000 -19.209467 -19.209467 0.068038369 -0.29529022 0.45246411 0.046941213 -19.209467 0 590100 -19.209469 -19.209469 -0.14206784 -0.17572821 -0.15562839 -0.094846912 -19.209469 0 590200 -19.209469 -19.209469 -0.15134568 -0.28806455 -0.0084753912 -0.15749709 -19.209469 0 590300 -19.20947 -19.20947 -0.15313097 -0.16828786 -0.16684363 -0.12426143 -19.20947 0 590400 -19.20947 -19.20947 0.040117762 0.07768375 0.078110527 -0.035440992 -19.20947 0 590500 -19.20947 -19.20947 -0.0062387671 -0.012768427 -0.013210028 0.0072621533 -19.20947 0 590600 -19.20947 -19.20947 -1.178112e-05 -0.00021235734 0.0001702842 6.7297709e-06 -19.20947 0 590700 -19.20947 -19.20947 -0.0001450313 -0.0020470185 0.0044582766 -0.002846352 -19.20947 0 590800 -19.20947 -19.20947 0.00016522269 -0.00038645022 0.00041450844 0.00046760986 -19.20947 0 590900 -19.20947 -19.20947 -0.00026726436 -7.2397623e-05 7.7423807e-05 -0.00080681925 -19.20947 0 590953 -19.20947 -19.20947 2.930794e-08 8.9935705e-07 -9.5071152e-07 1.3927829e-07 -19.20947 0 Loop time of 6.70674 on 1 procs for 1077 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2088622685 -19.2094702132 -19.2094702132 Force two-norm initial, final = 0.12768 4.66904e-08 Force max component initial, final = 0.125217 8.62269e-09 Final line search alpha, max atom move = 0.5 4.31134e-09 Iterations, force evaluations = 1077 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.469 | 6.469 | 6.469 | 0.0 | 96.46 Neigh | 0.032784 | 0.032784 | 0.032784 | 0.0 | 0.49 Comm | 0.052843 | 0.052843 | 0.052843 | 0.0 | 0.79 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.0011632 | 0.0011632 | 0.0011632 | 0.0 | 0.02 Other | | 0.1506 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590953 -19.218244 -19.218244 -11.106288 2.347375 -1.5634151 -34.102824 -19.218244 0 591000 -19.219025 -19.219025 -2.7843603 -4.0753079 0.52040095 -4.7981738 -19.219025 0 591100 -19.219054 -19.219054 -0.037479244 -0.41256656 -0.13988899 0.44001781 -19.219054 0 591200 -19.21906 -19.21906 0.16408735 0.61432147 0.31125746 -0.43331689 -19.21906 0 591300 -19.219065 -19.219065 -0.13248544 0.32211163 -0.39214222 -0.32742571 -19.219065 0 591400 -19.219068 -19.219068 0.00096664527 0.00082447587 0.00053888592 0.001536574 -19.219068 0 591495 -19.219068 -19.219068 -0.00030570629 -0.00039740142 -0.00015889435 -0.00036082309 -19.219068 0 Loop time of 3.40146 on 1 procs for 542 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2182438192 -19.2190677984 -19.2190677984 Force two-norm initial, final = 0.14645 2.92762e-06 Force max component initial, final = 0.143717 1.6739e-06 Final line search alpha, max atom move = 1 1.6739e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2425 | 3.2425 | 3.2425 | 0.0 | 95.33 Neigh | 0.053568 | 0.053568 | 0.053568 | 0.0 | 1.57 Comm | 0.029144 | 0.029144 | 0.029144 | 0.0 | 0.86 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.02 Other | | 0.07555 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 59 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591495 -19.229007 -19.229007 -12.23912 2.4439428 -1.580122 -37.581182 -19.229007 0 591500 -19.229676 -19.229676 -2.3323032 6.7457952 4.8834181 -18.626123 -19.229676 0 591600 -19.230018 -19.230018 0.78985843 1.6811821 -0.54008072 1.2284739 -19.230018 0 591700 -19.230037 -19.230037 -0.02503821 0.16019031 -0.085523371 -0.14978157 -19.230037 0 591800 -19.230037 -19.230037 0.019732126 0.010963863 0.022548902 0.025683613 -19.230037 0 591900 -19.230037 -19.230037 0.016585131 0.033810064 0.017213919 -0.001268592 -19.230037 0 592000 -19.230037 -19.230037 0.00049835661 0.00033335626 0.00096850894 0.00019320464 -19.230037 0 592089 -19.230037 -19.230037 -4.9786363e-05 -3.0885745e-05 -7.0788417e-05 -4.7684929e-05 -19.230037 0 Loop time of 3.73975 on 1 procs for 594 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2290073132 -19.2300373967 -19.2300373967 Force two-norm initial, final = 0.161331 3.84527e-07 Force max component initial, final = 0.158306 2.98064e-07 Final line search alpha, max atom move = 1 2.98064e-07 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5633 | 3.5633 | 3.5633 | 0.0 | 95.28 Neigh | 0.059554 | 0.059554 | 0.059554 | 0.0 | 1.59 Comm | 0.033147 | 0.033147 | 0.033147 | 0.0 | 0.89 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.00 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.02 Other | | 0.083 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592089 -19.240843 -19.240843 -13.297253 1.8458819 -1.6665143 -40.071128 -19.240843 0 592100 -19.241798 -19.241798 0.035467338 -1.0942733 -0.90014688 2.1008222 -19.241798 0 592200 -19.242015 -19.242015 -0.059200226 -0.13203852 -0.11637011 0.070807949 -19.242015 0 592300 -19.242027 -19.242027 -0.050691581 0.059287088 -0.060819967 -0.15054186 -19.242027 0 592400 -19.242028 -19.242028 -0.013040763 0.0084613868 -0.054701071 0.0071173942 -19.242028 0 592500 -19.242028 -19.242028 0.00078555847 0.0023597328 -0.0011712747 0.0011682173 -19.242028 0 592550 -19.242028 -19.242028 -0.00086735211 -0.0020509826 0.00029492807 -0.00084600177 -19.242028 0 Loop time of 2.88664 on 1 procs for 461 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2408431548 -19.2420275131 -19.2420275131 Force two-norm initial, final = 0.171808 9.88582e-06 Force max component initial, final = 0.168715 8.63025e-06 Final line search alpha, max atom move = 1 8.63025e-06 Iterations, force evaluations = 461 921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7533 | 2.7533 | 2.7533 | 0.0 | 95.38 Neigh | 0.04394 | 0.04394 | 0.04394 | 0.0 | 1.52 Comm | 0.024549 | 0.024549 | 0.024549 | 0.0 | 0.85 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.02 Other | | 0.06428 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592550 -19.253118 -19.253118 -13.339006 1.2103717 -1.2479141 -39.979477 -19.253118 0 592600 -19.254268 -19.254268 -1.7668357 -1.5930645 -2.4459312 -1.2615114 -19.254268 0 592700 -19.254324 -19.254324 0.14740803 0.1864901 0.055954245 0.19977974 -19.254324 0 592800 -19.254327 -19.254327 -0.2210895 -0.22812391 -0.40002692 -0.035117675 -19.254327 0 592900 -19.254328 -19.254328 -0.017089745 0.038964262 -0.026377826 -0.063855671 -19.254328 0 593000 -19.254328 -19.254328 0.00022114859 0.0043616445 -0.0074442624 0.0037460637 -19.254328 0 593100 -19.254328 -19.254328 8.7116834e-05 5.1206191e-05 0.00012612148 8.4022831e-05 -19.254328 0 593106 -19.254328 -19.254328 2.2203944e-05 -8.4742764e-05 8.2100494e-05 6.9254104e-05 -19.254328 0 Loop time of 3.53517 on 1 procs for 556 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2531180874 -19.2543280559 -19.2543280559 Force two-norm initial, final = 0.171265 7.77595e-07 Force max component initial, final = 0.168246 3.56407e-07 Final line search alpha, max atom move = 0.5 1.78203e-07 Iterations, force evaluations = 556 1111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3767 | 3.3767 | 3.3767 | 0.0 | 95.52 Neigh | 0.04941 | 0.04941 | 0.04941 | 0.0 | 1.40 Comm | 0.029543 | 0.029543 | 0.029543 | 0.0 | 0.84 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.02 Other | | 0.07884 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593106 -19.264756 -19.264756 -12.319802 0.2076249 -0.5578689 -36.609162 -19.264756 0 593200 -19.265766 -19.265766 -1.1988711 -1.6901355 -0.32945515 -1.5770227 -19.265766 0 593300 -19.265778 -19.265778 -0.074806017 -0.19087238 0.2042282 -0.23777387 -19.265778 0 593400 -19.265778 -19.265778 0.017418309 0.0099632487 0.023448263 0.018843415 -19.265778 0 593500 -19.265778 -19.265778 -0.0032413626 0.0040012313 -0.0089666362 -0.0047586829 -19.265778 0 593600 -19.265778 -19.265778 -0.0028696187 -0.00074784909 -0.0051941029 -0.0026669041 -19.265778 0 593700 -19.265778 -19.265778 -9.8594749e-05 8.670818e-05 -0.00090931515 0.00052682272 -19.265778 0 593800 -19.265778 -19.265778 0.00020477985 0.00012678292 0.00026456692 0.0002229897 -19.265778 0 593865 -19.265778 -19.265778 5.9982706e-06 -2.2735195e-08 9.4771797e-06 8.5403671e-06 -19.265778 0 Loop time of 4.73555 on 1 procs for 759 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2647564856 -19.2657783675 -19.2657783675 Force two-norm initial, final = 0.156708 8.1116e-08 Force max component initial, final = 0.153988 3.98483e-08 Final line search alpha, max atom move = 0.5 1.99241e-08 Iterations, force evaluations = 759 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5515 | 4.5515 | 4.5515 | 0.0 | 96.11 Neigh | 0.041497 | 0.041497 | 0.041497 | 0.0 | 0.88 Comm | 0.037355 | 0.037355 | 0.037355 | 0.0 | 0.79 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.02 Other | | 0.1041 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593865 -19.274144 -19.274144 -10.060652 -1.251581 0.23006805 -29.160443 -19.274144 0 593900 -19.274734 -19.274734 -0.52552471 -0.12349605 -1.2039542 -0.24912385 -19.274734 0 594000 -19.274772 -19.274772 0.041354016 0.037502112 0.052939183 0.033620752 -19.274772 0 594100 -19.274773 -19.274773 0.038451775 0.02938525 0.050593763 0.035376312 -19.274773 0 594200 -19.274773 -19.274773 0.002129889 0.017744496 0.0072077195 -0.018562548 -19.274773 0 594300 -19.274773 -19.274773 -0.0045501778 -0.0090137117 -0.0071435952 0.0025067736 -19.274773 0 594400 -19.274773 -19.274773 -6.5392102e-05 7.481747e-05 -0.00014483732 -0.00012615646 -19.274773 0 594500 -19.274773 -19.274773 -0.001499028 -0.0033669366 0.00020315136 -0.0013332986 -19.274773 0 594593 -19.274773 -19.274773 -4.1580606e-06 -0.0001499074 0.00013367069 3.7625208e-06 -19.274773 0 Loop time of 4.51971 on 1 procs for 728 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2741437778 -19.2747732255 -19.2747732255 Force two-norm initial, final = 0.124858 1.10393e-06 Force max component initial, final = 0.122605 6.30022e-07 Final line search alpha, max atom move = 0.5 3.15011e-07 Iterations, force evaluations = 728 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3436 | 4.3436 | 4.3436 | 0.0 | 96.10 Neigh | 0.039327 | 0.039327 | 0.039327 | 0.0 | 0.87 Comm | 0.036009 | 0.036009 | 0.036009 | 0.0 | 0.80 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.00 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.02 Other | | 0.09979 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594593 -19.279458 -19.279458 -5.5417813 -2.6439653 1.8164074 -15.797786 -19.279458 0 594600 -19.27958 -19.27958 -1.2124927 -2.46028 -1.9937892 0.81659126 -19.27958 0 594700 -19.279641 -19.279641 -0.037427915 -0.044608804 -0.062427706 -0.0052472349 -19.279641 0 594800 -19.279641 -19.279641 -0.00061786978 0.026020273 -0.014906795 -0.012967088 -19.279641 0 594900 -19.279641 -19.279641 -0.0031495807 -0.0018982562 -0.0019818179 -0.005568668 -19.279641 0 595000 -19.279641 -19.279641 -0.00020104159 0.00028459558 0.00036702027 -0.0012547406 -19.279641 0 595100 -19.279641 -19.279641 -0.00060746334 -0.0012014109 -0.0013098521 0.00068887296 -19.279641 0 595200 -19.279641 -19.279641 0.00053234246 0.00061344677 0.00062979197 0.00035378864 -19.279641 0 595254 -19.279641 -19.279641 0.00014379115 0.00030910617 0.00033460502 -0.00021233773 -19.279641 0 Loop time of 4.1316 on 1 procs for 661 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2794579299 -19.2796413306 -19.2796413306 Force two-norm initial, final = 0.0689399 2.13225e-06 Force max component initial, final = 0.0663998 1.40609e-06 Final line search alpha, max atom move = 1 1.40609e-06 Iterations, force evaluations = 661 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9797 | 3.9797 | 3.9797 | 0.0 | 96.32 Neigh | 0.026981 | 0.026981 | 0.026981 | 0.0 | 0.65 Comm | 0.032317 | 0.032317 | 0.032317 | 0.0 | 0.78 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.02 Other | | 0.09175 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595254 -19.279496 -19.279496 -0.0095706125 -3.978381 3.3585995 0.59106964 -19.279496 0 595300 -19.279497 -19.279497 -0.03248676 0.015052489 -0.0060554482 -0.10645732 -19.279497 0 595400 -19.279497 -19.279497 -0.00012164659 9.1530687e-05 -1.2213248e-05 -0.00044425721 -19.279497 0 595500 -19.279497 -19.279497 -8.1609445e-06 -0.00011108809 -0.00014876512 0.00023537038 -19.279497 0 595600 -19.279497 -19.279497 -3.3694758e-05 -2.3671673e-05 -1.8232341e-05 -5.9180258e-05 -19.279497 0 595609 -19.279497 -19.279497 -2.8419036e-09 2.3119793e-08 -3.4851083e-08 3.2055796e-09 -19.279497 0 Loop time of 2.22409 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2794956847 -19.2794971854 -19.2794971854 Force two-norm initial, final = 0.0220263 1.50251e-08 Force max component initial, final = 0.0167187 3.34896e-09 Final line search alpha, max atom move = 0.5 1.67448e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1571 | 2.1571 | 2.1571 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016602 | 0.016602 | 0.016602 | 0.0 | 0.75 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.02 Other | | 0.0499 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595609 -19.274588 -19.274588 5.4420278 -5.2102299 4.9500632 16.58625 -19.274588 0 595700 -19.274775 -19.274775 -0.31024816 -0.29099975 -0.21819587 -0.42154886 -19.274775 0 595800 -19.274776 -19.274776 0.045555911 -0.062759368 0.10058239 0.098844706 -19.274776 0 595900 -19.274777 -19.274777 -0.10330843 -0.014397185 -0.16506165 -0.13046646 -19.274777 0 596000 -19.274778 -19.274778 0.0065309437 0.02205745 -0.017788805 0.015324187 -19.274778 0 596100 -19.274778 -19.274778 0.0011566272 0.007375792 -0.0013542674 -0.002551643 -19.274778 0 596200 -19.274778 -19.274778 -0.0037368958 -0.0069106581 -0.0025186192 -0.0017814101 -19.274778 0 596300 -19.274778 -19.274778 0.001287803 0.0031061787 -0.0019771174 0.0027343476 -19.274778 0 596315 -19.274778 -19.274778 -0.00066748524 -0.0029297106 -0.0023567027 0.0032839576 -19.274778 0 Loop time of 4.37876 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2745884552 -19.2747779351 -19.2747779351 Force two-norm initial, final = 0.0771606 2.10481e-05 Force max component initial, final = 0.0697018 1.37997e-05 Final line search alpha, max atom move = 1 1.37997e-05 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2318 | 4.2318 | 4.2318 | 0.0 | 96.64 Neigh | 0.013772 | 0.013772 | 0.013772 | 0.0 | 0.31 Comm | 0.033792 | 0.033792 | 0.033792 | 0.0 | 0.77 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.02 Other | | 0.09851 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596315 -19.26639 -19.26639 9.9336283 -5.2001213 5.8677796 29.133227 -19.26639 0 596400 -19.266915 -19.266915 0.22222558 0.12263849 -0.19295273 0.73699098 -19.266915 0 596500 -19.266918 -19.266918 0.32987581 0.21381982 0.25833703 0.51747058 -19.266918 0 596600 -19.266919 -19.266919 -0.097726669 -0.1206913 -0.29848677 0.12599807 -19.266919 0 596700 -19.266924 -19.266924 0.16757037 0.6323978 0.040842407 -0.17052909 -19.266924 0 596800 -19.266925 -19.266925 -0.065067485 -0.018302623 -0.1926029 0.015703068 -19.266925 0 596900 -19.266925 -19.266925 0.0046290159 0.040680192 -0.0024891111 -0.024304033 -19.266925 0 597000 -19.266925 -19.266925 0.031366381 0.0097146137 0.02260079 0.06178374 -19.266925 0 597100 -19.266925 -19.266925 -5.7920444e-05 -0.00010463746 -0.0014647943 0.0013956704 -19.266925 0 597200 -19.266925 -19.266925 -0.00050838328 4.9775405e-05 -0.00063862874 -0.00093629649 -19.266925 0 597300 -19.266925 -19.266925 0.000199226 0.00028935937 0.0002090826 9.9236034e-05 -19.266925 0 597384 -19.266925 -19.266925 -2.2127407e-07 -1.3323927e-06 -2.7029928e-06 3.3715632e-06 -19.266925 0 Loop time of 6.66159 on 1 procs for 1069 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.266390137 -19.2669246606 -19.2669246606 Force two-norm initial, final = 0.128901 7.7618e-08 Force max component initial, final = 0.122448 1.57508e-08 Final line search alpha, max atom move = 0.5 7.87541e-09 Iterations, force evaluations = 1069 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4264 | 6.4264 | 6.4264 | 0.0 | 96.47 Neigh | 0.033124 | 0.033124 | 0.033124 | 0.0 | 0.50 Comm | 0.051814 | 0.051814 | 0.051814 | 0.0 | 0.78 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0011644 | 0.0011644 | 0.0011644 | 0.0 | 0.02 Other | | 0.1489 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597384 -19.256846 -19.256846 11.775193 -5.60835 5.9814945 34.952434 -19.256846 0 597400 -19.257467 -19.257467 -7.5795193 -6.1307333 -15.681598 -0.92622616 -19.257467 0 597500 -19.257599 -19.257599 -0.2207948 -0.58052119 0.027876074 -0.1097393 -19.257599 0 597600 -19.257604 -19.257604 -0.0023023405 -0.0076444487 0.0021558684 -0.0014184411 -19.257604 0 597700 -19.257604 -19.257604 -0.008753708 -0.022073896 0.0050563645 -0.0092435928 -19.257604 0 597800 -19.257604 -19.257604 0.0070664343 0.0063225538 0.0088498189 0.0060269302 -19.257604 0 597900 -19.257604 -19.257604 -0.0011484833 -0.00053807304 0.0032866217 -0.0061939986 -19.257604 0 598000 -19.257604 -19.257604 -0.002171865 -0.0048570696 -0.00032988684 -0.0013286385 -19.257604 0 598100 -19.257604 -19.257604 1.8121688e-05 2.5953442e-05 1.9608954e-05 8.8026672e-06 -19.257604 0 598106 -19.257604 -19.257604 7.7441853e-08 -1.1492963e-06 1.8704501e-05 -1.7322879e-05 -19.257604 0 Loop time of 4.49219 on 1 procs for 722 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2568462317 -19.257603955 -19.257603955 Force two-norm initial, final = 0.153497 4.17831e-07 Force max component initial, final = 0.146949 7.99592e-08 Final line search alpha, max atom move = 0.5 3.99796e-08 Iterations, force evaluations = 722 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3227 | 4.3227 | 4.3227 | 0.0 | 96.23 Neigh | 0.031995 | 0.031995 | 0.031995 | 0.0 | 0.71 Comm | 0.035804 | 0.035804 | 0.035804 | 0.0 | 0.80 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.02 Other | | 0.1007 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598106 -19.247325 -19.247325 12.336272 -5.0229412 5.6166794 36.415078 -19.247325 0 598200 -19.248106 -19.248106 -0.18709093 -0.4325908 0.47645957 -0.60514156 -19.248106 0 598300 -19.248114 -19.248114 0.33499253 0.442945 0.2188437 0.3431889 -19.248114 0 598400 -19.248117 -19.248117 -0.85594564 -1.4724544 -0.61635886 -0.4790237 -19.248117 0 598500 -19.248126 -19.248126 -0.013068348 -0.019009204 -0.0091729263 -0.011022912 -19.248126 0 598600 -19.248126 -19.248126 -0.0015978424 0.0031851269 0.0015190266 -0.0094976807 -19.248126 0 598700 -19.248126 -19.248126 6.6080954e-05 -3.0838427e-05 -1.8236736e-05 0.00024731802 -19.248126 0 598800 -19.248126 -19.248126 -7.7093505e-05 -4.5172068e-05 -6.740507e-05 -0.00011870338 -19.248126 0 598883 -19.248126 -19.248126 -6.3508363e-08 1.8225203e-07 -3.0251414e-07 -7.026298e-08 -19.248126 0 Loop time of 4.68287 on 1 procs for 777 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2473245691 -19.2481259505 -19.2481259505 Force two-norm initial, final = 0.158997 1.64329e-09 Force max component initial, final = 0.153151 1.27267e-09 Final line search alpha, max atom move = 1 1.27267e-09 Iterations, force evaluations = 777 1551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4929 | 4.4929 | 4.4929 | 0.0 | 95.94 Neigh | 0.046011 | 0.046011 | 0.046011 | 0.0 | 0.98 Comm | 0.038475 | 0.038475 | 0.038475 | 0.0 | 0.82 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.00 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.02 Other | | 0.1045 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 53 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598883 -19.238656 -19.238656 11.361472 -4.7768169 4.8812741 33.979959 -19.238656 0 598900 -19.239246 -19.239246 -1.8735617 -1.3536041 -2.5963185 -1.6707624 -19.239246 0 599000 -19.239347 -19.239347 -0.13255536 1.1967729 -0.20960842 -1.3848305 -19.239347 0 599100 -19.23935 -19.23935 -0.17885397 -0.30100295 -0.086185574 -0.1493734 -19.23935 0 599200 -19.23935 -19.23935 0.19665966 0.12987658 0.23059776 0.22950465 -19.23935 0 599300 -19.23935 -19.23935 0.020345191 0.016525749 0.010797137 0.033712688 -19.23935 0 599400 -19.23935 -19.23935 0.0021849688 0.0047659655 0.003799459 -0.002010518 -19.23935 0 599500 -19.23935 -19.23935 0.00047221722 0.00069711045 0.00058262849 0.00013691273 -19.23935 0 599600 -19.23935 -19.23935 -5.2474334e-05 -7.4895591e-05 -1.7272023e-05 -6.5255386e-05 -19.23935 0 599700 -19.23935 -19.23935 -2.4809108e-05 -4.63932e-05 -4.6799093e-05 1.876497e-05 -19.23935 0 599800 -19.23935 -19.23935 -1.4752403e-07 1.8202831e-07 -5.5564981e-07 -6.89506e-08 -19.23935 0 599865 -19.23935 -19.23935 2.9037458e-10 6.3435978e-10 3.7096413e-12 2.3305432e-10 -19.23935 0 Loop time of 6.11598 on 1 procs for 982 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2386562628 -19.239350175 -19.239350175 Force two-norm initial, final = 0.148223 5.35156e-12 Force max component initial, final = 0.142963 2.67011e-12 Final line search alpha, max atom move = 1 2.67011e-12 Iterations, force evaluations = 982 1963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8871 | 5.8871 | 5.8871 | 0.0 | 96.26 Neigh | 0.043071 | 0.043071 | 0.043071 | 0.0 | 0.70 Comm | 0.048059 | 0.048059 | 0.048059 | 0.0 | 0.79 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.01 Modify | 0.0011032 | 0.0011032 | 0.0011032 | 0.0 | 0.02 Other | | 0.1363 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599865 -19.231215 -19.231215 10.012063 -3.8157664 4.1295716 29.722384 -19.231215 0 599900 -19.231695 -19.231695 -0.33045771 -0.014836224 0.069288767 -1.0458257 -19.231695 0 600000 -19.231744 -19.231744 0.038324969 0.1171802 0.027259323 -0.029464619 -19.231744 0 600100 -19.231744 -19.231744 -0.093318363 -0.029866252 -0.14173886 -0.10834997 -19.231744 0 600200 -19.231744 -19.231744 0.00071142762 0.00087561766 0.0019463719 -0.00068770666 -19.231744 0 600300 -19.231744 -19.231744 -0.00031439477 -0.0014224846 0.00083985954 -0.00036055928 -19.231744 0 600334 -19.231744 -19.231744 2.7765782e-05 0.00010300864 -6.2932989e-05 4.32217e-05 -19.231744 0 Loop time of 2.88743 on 1 procs for 469 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2312148019 -19.2317442466 -19.2317442466 Force two-norm initial, final = 0.129372 7.10303e-07 Force max component initial, final = 0.125094 4.33702e-07 Final line search alpha, max atom move = 1 4.33702e-07 Iterations, force evaluations = 469 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7674 | 2.7674 | 2.7674 | 0.0 | 95.84 Neigh | 0.032066 | 0.032066 | 0.032066 | 0.0 | 1.11 Comm | 0.023442 | 0.023442 | 0.023442 | 0.0 | 0.81 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.00 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.02 Other | | 0.0639 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600334 -19.225201 -19.225201 8.0463854 -3.3082547 3.2226477 24.224763 -19.225201 0 600400 -19.225545 -19.225545 0.1569832 0.020653195 0.20794284 0.24235355 -19.225545 0 600500 -19.225554 -19.225554 0.02175852 0.050645676 -0.15366904 0.16829893 -19.225554 0 600600 -19.225554 -19.225554 0.0020313623 -0.046126418 -0.0045408982 0.056761403 -19.225554 0 600700 -19.225555 -19.225555 -0.001576402 -0.02138564 0.02485122 -0.0081947854 -19.225555 0 600800 -19.225555 -19.225555 -0.00028425912 0.014129771 -0.0042361816 -0.010746367 -19.225555 0 600900 -19.225555 -19.225555 -0.0039998291 0.0040300345 -0.017267446 0.0012379241 -19.225555 0 601000 -19.225555 -19.225555 -3.2218236e-05 -0.0011424209 0.00057842655 0.00046733961 -19.225555 0 601100 -19.225555 -19.225555 -3.7495577e-05 0.0001167712 4.9131585e-06 -0.00023417109 -19.225555 0 601158 -19.225555 -19.225555 2.8526927e-06 2.059684e-05 1.0245443e-05 -2.2284205e-05 -19.225555 0 Loop time of 5.19654 on 1 procs for 824 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2252006639 -19.2255547991 -19.2255547991 Force two-norm initial, final = 0.105479 1.53726e-07 Force max component initial, final = 0.101988 9.38169e-08 Final line search alpha, max atom move = 1 9.38169e-08 Iterations, force evaluations = 824 1647 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0054 | 5.0054 | 5.0054 | 0.0 | 96.32 Neigh | 0.03442 | 0.03442 | 0.03442 | 0.0 | 0.66 Comm | 0.04074 | 0.04074 | 0.04074 | 0.0 | 0.78 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.02 Other | | 0.1148 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601158 -19.220673 -19.220673 6.1623232 -2.3976918 2.4512882 18.433373 -19.220673 0 601200 -19.220866 -19.220866 0.54445836 0.20865692 0.44311733 0.98160084 -19.220866 0 601300 -19.220871 -19.220871 -0.10921873 -0.016888933 -0.32522738 0.014460113 -19.220871 0 601400 -19.220874 -19.220874 -0.060281861 -0.1308604 -0.023282731 -0.026702455 -19.220874 0 601500 -19.220875 -19.220875 0.073194673 -0.027630633 0.24621343 0.0010012186 -19.220875 0 601600 -19.220878 -19.220878 -0.0014539172 -0.0037205023 -0.0047061082 0.0040648591 -19.220878 0 601700 -19.220878 -19.220878 -0.00065285455 0.0015735146 -0.0019067588 -0.0016253195 -19.220878 0 601774 -19.220878 -19.220878 -0.00064325653 -0.0012407063 0.0011493845 -0.0018384478 -19.220878 0 Loop time of 3.88646 on 1 procs for 616 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2206734459 -19.2208781317 -19.2208781317 Force two-norm initial, final = 0.0801818 1.05636e-05 Force max component initial, final = 0.0776265 7.742e-06 Final line search alpha, max atom move = 1 7.742e-06 Iterations, force evaluations = 616 1231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7473 | 3.7473 | 3.7473 | 0.0 | 96.42 Neigh | 0.020691 | 0.020691 | 0.020691 | 0.0 | 0.53 Comm | 0.030472 | 0.030472 | 0.030472 | 0.0 | 0.78 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.00 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.02 Other | | 0.08719 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601774 -19.217668 -19.217668 3.8958181 -1.905446 1.516934 12.075966 -19.217668 0 601800 -19.217749 -19.217749 -0.40212873 -2.9098629 1.0559189 0.64755782 -19.217749 0 601900 -19.217758 -19.217758 0.12075973 0.23412273 0.046890321 0.081266148 -19.217758 0 602000 -19.217758 -19.217758 0.0035420218 -0.027758682 0.0156362 0.022748547 -19.217758 0 602100 -19.217758 -19.217758 -0.00067712289 0.0014227972 -0.0016174395 -0.0018367263 -19.217758 0 602200 -19.217758 -19.217758 -8.4235418e-05 -0.00013078806 4.7748557e-05 -0.00016966675 -19.217758 0 602300 -19.217758 -19.217758 -2.2215882e-06 -1.4809453e-06 1.2961452e-06 -6.4799644e-06 -19.217758 0 602400 -19.217758 -19.217758 -4.3657539e-08 -1.9293092e-08 -4.7762364e-08 -6.3917162e-08 -19.217758 0 602500 -19.217758 -19.217758 -8.1481966e-10 -3.5028502e-09 -2.1274195e-09 3.1858107e-09 -19.217758 0 602600 -19.217758 -19.217758 -1.7666678e-09 -5.2905372e-09 -4.9547828e-09 4.9453166e-09 -19.217758 0 602643 -19.217758 -19.217758 4.6826369e-10 1.6277229e-08 -1.2836766e-08 -2.0356717e-09 -19.217758 0 Loop time of 5.54322 on 1 procs for 869 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2176678731 -19.217758265 -19.217758265 Force two-norm initial, final = 0.0526979 8.84731e-11 Force max component initial, final = 0.0508647 6.85714e-11 Final line search alpha, max atom move = 1 6.85714e-11 Iterations, force evaluations = 869 1735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3573 | 5.3573 | 5.3573 | 0.0 | 96.65 Neigh | 0.017458 | 0.017458 | 0.017458 | 0.0 | 0.31 Comm | 0.042606 | 0.042606 | 0.042606 | 0.0 | 0.77 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.00 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.02 Other | | 0.1247 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602643 -19.216189 -19.216189 2.2776631 -0.55138179 0.90253081 6.4818402 -19.216189 0 602700 -19.216212 -19.216212 -0.53126512 -0.72369213 -0.47390117 -0.39620205 -19.216212 0 602800 -19.216213 -19.216213 -0.038719342 -0.017204893 -0.048033611 -0.050919521 -19.216213 0 602900 -19.216213 -19.216213 -0.0047306939 -0.0070679299 -0.0079958303 0.00087167861 -19.216213 0 603000 -19.216213 -19.216213 -2.584701e-05 -0.0011486745 -0.0017416324 0.0028127658 -19.216213 0 603100 -19.216213 -19.216213 -0.00010361431 0.00046090843 0.00088067839 -0.0016524298 -19.216213 0 603200 -19.216213 -19.216213 -0.00066911627 -0.0022425851 -0.0016619262 0.0018971625 -19.216213 0 603300 -19.216213 -19.216213 0.0008598934 0.0014992295 0.0013743794 -0.00029392875 -19.216213 0 603349 -19.216213 -19.216213 -1.0606187e-06 -4.6664099e-07 -2.2335005e-06 -4.8171468e-07 -19.216213 0 Loop time of 4.50322 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2161894218 -19.2162132675 -19.2162132675 Force two-norm initial, final = 0.0280448 3.23609e-07 Force max component initial, final = 0.0273056 6.06056e-08 Final line search alpha, max atom move = 0.5 3.03028e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3617 | 4.3617 | 4.3617 | 0.0 | 96.86 Neigh | 0.0048096 | 0.0048096 | 0.0048096 | 0.0 | 0.11 Comm | 0.033971 | 0.033971 | 0.033971 | 0.0 | 0.75 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.02 Other | | 0.1018 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603349 -19.21623 -19.21623 -0.11972237 -0.051981679 -0.12318076 -0.18400468 -19.21623 0 603400 -19.21623 -19.21623 0.0003143683 -3.8602928e-05 0.00075612359 0.00022558423 -19.21623 0 603500 -19.21623 -19.21623 -2.5896148e-05 -3.4380938e-05 -2.0550903e-05 -2.2756602e-05 -19.21623 0 603553 -19.21623 -19.21623 -3.1972261e-06 -6.8409986e-06 -5.0024317e-06 2.251752e-06 -19.21623 0 Loop time of 1.30129 on 1 procs for 204 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2162300311 -19.2162300374 -19.2162300374 Force two-norm initial, final = 0.000958718 4.58912e-08 Force max component initial, final = 0.000775204 2.88207e-08 Final line search alpha, max atom move = 1 2.88207e-08 Iterations, force evaluations = 204 407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2609 | 1.2609 | 1.2609 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098567 | 0.0098567 | 0.0098567 | 0.0 | 0.76 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Other | | 0.03027 | | | 2.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603553 -19.21779 -19.21779 -2.1309014 0.81528264 -0.82588737 -6.3820996 -19.21779 0 603600 -19.217813 -19.217813 -0.29164266 -0.011109441 -0.62221923 -0.2415993 -19.217813 0 603700 -19.217813 -19.217813 0.079592232 0.09364783 0.051696969 0.093431896 -19.217813 0 603800 -19.217813 -19.217813 -0.0055952294 -0.028201958 0.00011513402 0.011301136 -19.217813 0 603900 -19.217813 -19.217813 -0.0043424697 -0.0054579679 -0.010894624 0.0033251828 -19.217813 0 604000 -19.217813 -19.217813 0.0082671986 -0.0014246605 0.0075239582 0.018702298 -19.217813 0 604100 -19.217813 -19.217813 -0.00026413608 -0.00045831845 -0.00020764333 -0.00012644644 -19.217813 0 604179 -19.217813 -19.217813 -0.00080674207 -0.0017446504 -0.0015865091 0.00091093321 -19.217813 0 Loop time of 3.87861 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2177898177 -19.2178132951 -19.2178132951 Force two-norm initial, final = 0.0276894 1.06772e-05 Force max component initial, final = 0.0268874 7.34949e-06 Final line search alpha, max atom move = 1 7.34949e-06 Iterations, force evaluations = 626 1251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7503 | 3.7503 | 3.7503 | 0.0 | 96.69 Neigh | 0.0099461 | 0.0099461 | 0.0099461 | 0.0 | 0.26 Comm | 0.029845 | 0.029845 | 0.029845 | 0.0 | 0.77 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.00 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.02 Other | | 0.08769 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604179 -19.220876 -19.220876 -3.7857597 1.6559406 -1.455414 -11.557806 -19.220876 0 604200 -19.220953 -19.220953 -0.20413661 -0.043900073 -0.24097398 -0.32753577 -19.220953 0 604300 -19.220964 -19.220964 -0.0072664015 0.0030219111 0.020240274 -0.04506139 -19.220964 0 604400 -19.220964 -19.220964 -0.00035995639 -0.0010183174 -0.0011366875 0.0010751357 -19.220964 0 604500 -19.220964 -19.220964 0.00016162296 0.00020018281 0.00010233811 0.00018234797 -19.220964 0 604538 -19.220964 -19.220964 1.0310558e-08 2.8273914e-08 2.6973283e-07 -2.6707507e-07 -19.220964 0 Loop time of 2.30716 on 1 procs for 359 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2208756832 -19.2209636541 -19.2209636541 Force two-norm initial, final = 0.0503283 8.47819e-08 Force max component initial, final = 0.0486887 1.69026e-08 Final line search alpha, max atom move = 0.5 8.45128e-09 Iterations, force evaluations = 359 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2232 | 2.2232 | 2.2232 | 0.0 | 96.36 Neigh | 0.014461 | 0.014461 | 0.014461 | 0.0 | 0.63 Comm | 0.017912 | 0.017912 | 0.017912 | 0.0 | 0.78 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.02 Other | | 0.05112 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604538 -19.225469 -19.225469 -5.5029253 2.3119993 -2.0300304 -16.790745 -19.225469 0 604600 -19.225657 -19.225657 -0.86978444 -1.1589317 -0.22248651 -1.2279352 -19.225657 0 604700 -19.225662 -19.225662 -0.00016169068 -0.010556122 -0.01212256 0.02219361 -19.225662 0 604800 -19.225662 -19.225662 0.0079318408 -0.023803922 0.014863358 0.032736087 -19.225662 0 604900 -19.225662 -19.225662 -0.0032203996 -0.0054623058 -0.016871185 0.012672292 -19.225662 0 605000 -19.225662 -19.225662 -0.00029992514 0.0021996444 -0.002298572 -0.00080084783 -19.225662 0 605100 -19.225662 -19.225662 -0.00077793309 0.0002782282 -0.0018916448 -0.00072038268 -19.225662 0 605200 -19.225662 -19.225662 -0.00025370752 -0.00094721268 -0.00081397756 0.0010000677 -19.225662 0 605300 -19.225662 -19.225662 0.00042239252 -0.00010742582 -0.00066634326 0.0020409466 -19.225662 0 605394 -19.225662 -19.225662 -5.0245248e-06 -1.0775207e-06 -4.6055207e-06 -9.390533e-06 -19.225662 0 Loop time of 5.52443 on 1 procs for 856 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2254691549 -19.2256622048 -19.2256622048 Force two-norm initial, final = 0.0730377 4.75544e-08 Force max component initial, final = 0.0707234 3.95538e-08 Final line search alpha, max atom move = 1 3.95538e-08 Iterations, force evaluations = 856 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3285 | 5.3285 | 5.3285 | 0.0 | 96.45 Neigh | 0.028978 | 0.028978 | 0.028978 | 0.0 | 0.52 Comm | 0.042436 | 0.042436 | 0.042436 | 0.0 | 0.77 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.00 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.02 Other | | 0.1234 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605394 -19.231549 -19.231549 -7.2568826 2.8473378 -2.7842462 -21.833739 -19.231549 0 605400 -19.231769 -19.231769 -2.8587348 -2.6415565 -2.6860091 -3.2486388 -19.231769 0 605500 -19.23187 -19.23187 0.16529341 0.28915549 0.39275454 -0.18602978 -19.23187 0 605600 -19.231874 -19.231874 0.2038745 0.13360325 0.20918645 0.26883379 -19.231874 0 605700 -19.231875 -19.231875 0.10091758 0.21799098 0.14663879 -0.061877015 -19.231875 0 605800 -19.231879 -19.231879 0.054109649 0.10661338 -0.10563012 0.16134569 -19.231879 0 605900 -19.231879 -19.231879 0.015475002 -0.020390293 0.024128591 0.042686707 -19.231879 0 606000 -19.231879 -19.231879 0.0073947634 0.0027321813 0.00063753582 0.018814573 -19.231879 0 606100 -19.231879 -19.231879 -0.0002510735 0.00062335239 -0.0014381793 6.1606395e-05 -19.231879 0 606200 -19.231879 -19.231879 -0.00018892705 -0.00074123837 7.6319804e-05 9.8137429e-05 -19.231879 0 606248 -19.231879 -19.231879 0.00072646319 0.001094297 0.00075464608 0.00033044647 -19.231879 0 Loop time of 5.31963 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.231548779 -19.231878835 -19.231878835 Force two-norm initial, final = 0.094947 5.85195e-06 Force max component initial, final = 0.0919461 4.60688e-06 Final line search alpha, max atom move = 1 4.60688e-06 Iterations, force evaluations = 854 1707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1228 | 5.1228 | 5.1228 | 0.0 | 96.30 Neigh | 0.035535 | 0.035535 | 0.035535 | 0.0 | 0.67 Comm | 0.041668 | 0.041668 | 0.041668 | 0.0 | 0.78 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.02 Other | | 0.1184 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 40 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606248 -19.239024 -19.239024 -8.7066804 3.5394058 -3.4019612 -26.257486 -19.239024 0 606300 -19.239486 -19.239486 -0.13470477 -0.079059433 -0.091731884 -0.23332299 -19.239486 0 606400 -19.239509 -19.239509 -0.066347763 -0.01800071 0.23132623 -0.41236881 -19.239509 0 606500 -19.23951 -19.23951 -0.0078153795 -0.11235992 0.079827525 0.0090862563 -19.23951 0 606600 -19.23951 -19.23951 -0.017593936 -0.030058606 -0.0024625808 -0.020260622 -19.23951 0 606700 -19.23951 -19.23951 0.0031173696 0.0014682109 0.0044392206 0.0034446772 -19.23951 0 606800 -19.23951 -19.23951 2.0056707e-06 -0.0013374196 -0.0002027766 0.0015462132 -19.23951 0 606900 -19.23951 -19.23951 -0.0016534402 -0.001703834 -0.0022020382 -0.0010544486 -19.23951 0 606960 -19.23951 -19.23951 -3.5082033e-06 -1.6485946e-06 -2.0599756e-06 -6.8160397e-06 -19.23951 0 Loop time of 4.49175 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2390240662 -19.2395096153 -19.2395096153 Force two-norm initial, final = 0.114258 6.83274e-07 Force max component initial, final = 0.110546 1.37954e-07 Final line search alpha, max atom move = 0.5 6.89769e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3189 | 4.3189 | 4.3189 | 0.0 | 96.15 Neigh | 0.036631 | 0.036631 | 0.036631 | 0.0 | 0.82 Comm | 0.035571 | 0.035571 | 0.035571 | 0.0 | 0.79 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.02 Other | | 0.09959 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 40 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606960 -19.247677 -19.247677 -9.9056529 4.0885852 -4.1663532 -29.639191 -19.247677 0 607000 -19.24828 -19.24828 0.35301585 0.47751347 0.62097648 -0.039442398 -19.24828 0 607100 -19.248308 -19.248308 0.067049029 -0.0084307794 0.12994052 0.079637344 -19.248308 0 607200 -19.248308 -19.248308 -0.042123792 -0.11849929 -0.024377171 0.016505088 -19.248308 0 607300 -19.248308 -19.248308 -0.043525709 -0.1075727 0.049697906 -0.072702334 -19.248308 0 607400 -19.248308 -19.248308 0.0063020751 0.034589535 0.001791109 -0.017474419 -19.248308 0 607500 -19.248308 -19.248308 -0.0067161463 0.0083644048 -0.010385299 -0.018127545 -19.248308 0 607600 -19.248308 -19.248308 -0.010374856 -0.0041468758 -0.014137515 -0.012840177 -19.248308 0 607700 -19.248308 -19.248308 0.0015933232 0.0012074242 0.00079914654 0.0027733988 -19.248308 0 607800 -19.248308 -19.248308 -0.001472653 -0.0018558086 -0.0022042615 -0.00035788878 -19.248308 0 607900 -19.248308 -19.248308 -0.00010622693 0.00013989541 2.5072133e-05 -0.00048364834 -19.248308 0 608000 -19.248308 -19.248308 6.6748652e-05 8.3748079e-05 7.9316283e-05 3.7181593e-05 -19.248308 0 608017 -19.248308 -19.248308 1.1094699e-08 -3.411179e-07 3.2474804e-07 4.9653951e-08 -19.248308 0 Loop time of 6.70811 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2476773755 -19.2483084912 -19.2483084912 Force two-norm initial, final = 0.129195 2.83703e-08 Force max component initial, final = 0.124744 6.51587e-09 Final line search alpha, max atom move = 0.5 3.25793e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4788 | 6.4788 | 6.4788 | 0.0 | 96.58 Neigh | 0.025034 | 0.025034 | 0.025034 | 0.0 | 0.37 Comm | 0.05188 | 0.05188 | 0.05188 | 0.0 | 0.77 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.00 Modify | 0.0011964 | 0.0011964 | 0.0011964 | 0.0 | 0.02 Other | | 0.151 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608017 -19.257077 -19.257077 -10.816838 4.2358932 -4.8278357 -31.85857 -19.257077 0 608100 -19.257789 -19.257789 -0.27899994 2.1661032 -0.1372039 -2.8658991 -19.257789 0 608200 -19.257803 -19.257803 -0.024475177 -0.18588551 0.05736415 0.055095824 -19.257803 0 608300 -19.257803 -19.257803 0.036387657 0.062864292 -0.022780903 0.069079583 -19.257803 0 608400 -19.257803 -19.257803 0.0020273178 0.00045430326 -0.029816157 0.035443808 -19.257803 0 608500 -19.257803 -19.257803 -0.016585625 -0.011437731 -0.029767452 -0.0085516912 -19.257803 0 608600 -19.257803 -19.257803 0.0093175002 0.0064769237 -0.0040609188 0.025536496 -19.257803 0 608700 -19.257803 -19.257803 0.0003712928 3.5016273e-05 0.0011136767 -3.4814584e-05 -19.257803 0 608723 -19.257803 -19.257803 2.0640964e-07 -1.6355697e-07 3.3635723e-07 4.4642864e-07 -19.257803 0 Loop time of 4.41413 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2570772457 -19.2578033468 -19.2578033468 Force two-norm initial, final = 0.138916 3.03017e-07 Force max component initial, final = 0.134038 6.30379e-08 Final line search alpha, max atom move = 0.5 3.15189e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2269 | 4.2269 | 4.2269 | 0.0 | 95.76 Neigh | 0.051139 | 0.051139 | 0.051139 | 0.0 | 1.16 Comm | 0.036406 | 0.036406 | 0.036406 | 0.0 | 0.82 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.00 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.02 Other | | 0.0988 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43498 ave 43498 max 43498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43498 Ave neighs/atom = 374.983 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608723 -19.266445 -19.266445 -10.275764 4.6669307 -5.106119 -30.388104 -19.266445 0 608800 -19.267114 -19.267114 -0.37045393 -0.089216644 -0.8363153 -0.18582984 -19.267114 0 608900 -19.267125 -19.267125 -0.29520897 -0.045656318 -0.26967071 -0.57029987 -19.267125 0 609000 -19.267127 -19.267127 0.16638232 0.29814839 -0.20874575 0.40974431 -19.267127 0 609100 -19.267131 -19.267131 0.076111118 0.061356333 -0.26071851 0.42769553 -19.267131 0 609200 -19.267132 -19.267132 -0.011201097 -0.034253021 -0.05295885 0.053608579 -19.267132 0 609300 -19.267132 -19.267132 0.01295856 0.0053578509 -0.0026023033 0.036120131 -19.267132 0 609400 -19.267132 -19.267132 0.0056945185 0.0047630257 0.008427023 0.0038935069 -19.267132 0 609500 -19.267132 -19.267132 -0.00045040441 -0.0010840526 0.00059115621 -0.0008583169 -19.267132 0 609600 -19.267132 -19.267132 8.0741934e-06 -2.942097e-07 1.3569639e-05 1.0947151e-05 -19.267132 0 609700 -19.267132 -19.267132 -3.1380704e-06 -1.1957495e-05 1.1134856e-05 -8.5915719e-06 -19.267132 0 609780 -19.267132 -19.267132 5.2359599e-10 2.6472597e-10 5.8728711e-11 1.2473333e-09 -19.267132 0 Loop time of 6.57948 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.266445285 -19.2671316284 -19.2671316284 Force two-norm initial, final = 0.133252 2.29106e-10 Force max component initial, final = 0.127804 4.31965e-11 Final line search alpha, max atom move = 0.5 2.15983e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3365 | 6.3365 | 6.3365 | 0.0 | 96.31 Neigh | 0.041544 | 0.041544 | 0.041544 | 0.0 | 0.63 Comm | 0.052433 | 0.052433 | 0.052433 | 0.0 | 0.80 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.00 Modify | 0.0011215 | 0.0011215 | 0.0011215 | 0.0 | 0.02 Other | | 0.1477 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43522 ave 43522 max 43522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43522 Ave neighs/atom = 375.19 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609780 -19.274479 -19.274479 -8.816336 4.5721429 -5.1437401 -25.877411 -19.274479 0 609800 -19.274906 -19.274906 0.35674777 0.39567199 0.07599255 0.59857878 -19.274906 0 609900 -19.274967 -19.274967 0.026350532 0.0385786 0.15763352 -0.11716052 -19.274967 0 610000 -19.274968 -19.274968 -0.0017596999 0.15966242 0.0094426731 -0.1743842 -19.274968 0 610100 -19.274969 -19.274969 -0.019395783 0.04563259 -0.10770464 0.0038847001 -19.274969 0 610200 -19.274969 -19.274969 0.00063909938 0.00056727836 -0.00056390206 0.0019139218 -19.274969 0 610300 -19.274969 -19.274969 0.00019464345 0.00025415866 4.8572696e-05 0.000281199 -19.274969 0 610400 -19.274969 -19.274969 2.3295941e-05 2.3959187e-05 1.91011e-05 2.6827538e-05 -19.274969 0 610499 -19.274969 -19.274969 9.3607477e-07 -2.7754137e-07 -4.1793367e-07 3.5036993e-06 -19.274969 0 Loop time of 4.43211 on 1 procs for 719 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2744788447 -19.2749692946 -19.2749692946 Force two-norm initial, final = 0.114406 2.65947e-08 Force max component initial, final = 0.108795 1.47314e-08 Final line search alpha, max atom move = 0.5 7.36572e-09 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.26 | 4.26 | 4.26 | 0.0 | 96.12 Neigh | 0.036966 | 0.036966 | 0.036966 | 0.0 | 0.83 Comm | 0.035506 | 0.035506 | 0.035506 | 0.0 | 0.80 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.02 Other | | 0.09872 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43490 ave 43490 max 43490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43490 Ave neighs/atom = 374.914 Neighbor list builds = 41 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610499 -19.279481 -19.279481 -5.2911399 4.4599592 -4.7131793 -15.6202 -19.279481 0 610500 -19.27949 -19.27949 2.5560621 5.3571484 1.8680935 0.44294439 -19.27949 0 610600 -19.279657 -19.279657 0.38195633 0.32247337 0.58648013 0.23691549 -19.279657 0 610700 -19.27966 -19.27966 -0.001599767 0.0080215763 -0.11082688 0.098006003 -19.27966 0 610800 -19.279661 -19.279661 -0.37931403 -0.26265787 -0.56436031 -0.3109239 -19.279661 0 610900 -19.279662 -19.279662 -0.052918687 -0.13673037 0.016140952 -0.038166638 -19.279662 0 611000 -19.279662 -19.279662 -0.0096996345 0.0079409469 -0.002125694 -0.034914157 -19.279662 0 611100 -19.279662 -19.279662 -0.002544205 -0.0015593821 -0.0073880556 0.0013148227 -19.279662 0 611200 -19.279662 -19.279662 -0.0038313632 -0.011692306 0.0033216516 -0.0031234351 -19.279662 0 611252 -19.279662 -19.279662 -0.00020755073 -0.00018904091 -0.00012508327 -0.00030852802 -19.279662 0 Loop time of 4.73619 on 1 procs for 753 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2794812917 -19.2796624618 -19.2796624618 Force two-norm initial, final = 0.072191 2.25158e-06 Force max component initial, final = 0.0656525 1.29682e-06 Final line search alpha, max atom move = 1 1.29682e-06 Iterations, force evaluations = 753 1505 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5741 | 4.5741 | 4.5741 | 0.0 | 96.58 Neigh | 0.020383 | 0.020383 | 0.020383 | 0.0 | 0.43 Comm | 0.036093 | 0.036093 | 0.036093 | 0.0 | 0.76 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.00 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.02 Other | | 0.1046 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43480 ave 43480 max 43480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43480 Ave neighs/atom = 374.828 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611252 -19.279763 -19.279763 -0.0013388837 4.0149255 -3.5697368 -0.44920535 -19.279763 0 611300 -19.279764 -19.279764 0.017945201 -0.0013219323 0.057942153 -0.002784619 -19.279764 0 611400 -19.279764 -19.279764 0.00062076575 -0.00025689258 0.0012102431 0.00090894678 -19.279764 0 611500 -19.279764 -19.279764 0.00046705886 0.0014139907 -0.00015087491 0.00013806084 -19.279764 0 611553 -19.279764 -19.279764 -0.0011635109 -0.0019013248 -0.0003681659 -0.0012210422 -19.279764 0 Loop time of 1.90158 on 1 procs for 301 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2797628777 -19.2797644149 -19.2797644149 Force two-norm initial, final = 0.0226608 9.70271e-06 Force max component initial, final = 0.0168722 7.98937e-06 Final line search alpha, max atom move = 1 7.98937e-06 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8447 | 1.8447 | 1.8447 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014084 | 0.014084 | 0.014084 | 0.0 | 0.74 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.02 Other | | 0.04232 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43464 ave 43464 max 43464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43464 Ave neighs/atom = 374.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611553 -19.274659 -19.274659 6.0170405 2.8902888 -1.8704386 17.031271 -19.274659 0 611600 -19.274843 -19.274843 -0.10468747 -0.4642801 0.059553619 0.090664079 -19.274843 0 611700 -19.274853 -19.274853 0.0051845791 0.003273284 0.0059874851 0.0062929683 -19.274853 0 611800 -19.274853 -19.274853 0.0094779852 0.016106105 0.0055253601 0.00680249 -19.274853 0 611900 -19.274853 -19.274853 0.00075904453 -0.00039420884 0.0020906983 0.00058064416 -19.274853 0 611908 -19.274853 -19.274853 -2.456933e-07 2.6508932e-06 -5.161437e-06 1.7734639e-06 -19.274853 0 Loop time of 2.26095 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2746585893 -19.2748526586 -19.2748526586 Force two-norm initial, final = 0.0743051 6.68581e-07 Force max component initial, final = 0.0715715 1.53806e-07 Final line search alpha, max atom move = 0.5 7.69028e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1726 | 2.1726 | 2.1726 | 0.0 | 96.09 Neigh | 0.020004 | 0.020004 | 0.020004 | 0.0 | 0.88 Comm | 0.017805 | 0.017805 | 0.017805 | 0.0 | 0.79 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.02 Other | | 0.05009 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43490 ave 43490 max 43490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43490 Ave neighs/atom = 374.914 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611908 -19.265123 -19.265123 11.528862 1.6878241 -0.18435237 33.083115 -19.265123 0 612000 -19.265811 -19.265811 0.19350435 0.17708591 0.26337194 0.1400552 -19.265811 0 612100 -19.265816 -19.265816 0.013928652 -0.02600936 0.038276105 0.029519211 -19.265816 0 612200 -19.265817 -19.265817 0.017168653 0.026748738 0.0050316459 0.019725574 -19.265817 0 612300 -19.265817 -19.265817 -8.1422257e-06 -0.028266748 0.015235979 0.013006342 -19.265817 0 612400 -19.265817 -19.265817 -0.013271853 -0.0072456172 -0.01980725 -0.012762693 -19.265817 0 612500 -19.265817 -19.265817 -0.00094596647 -0.0023537031 0.00033368016 -0.0008178765 -19.265817 0 612600 -19.265817 -19.265817 -0.00018332512 8.5598254e-05 -0.0004261079 -0.0002094657 -19.265817 0 612700 -19.265817 -19.265817 -2.9922838e-05 -4.4337023e-05 -1.1972994e-05 -3.3458498e-05 -19.265817 0 612800 -19.265817 -19.265817 1.7999489e-08 1.2833588e-07 1.1115428e-07 -1.8549169e-07 -19.265817 0 612900 -19.265817 -19.265817 4.7150944e-08 -7.8544013e-09 7.2071003e-08 7.7236231e-08 -19.265817 0 612998 -19.265817 -19.265817 -4.1842462e-09 5.0244406e-09 5.8625458e-09 -2.3439725e-08 -19.265817 0 Loop time of 6.7883 on 1 procs for 1090 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2651233651 -19.2658165147 -19.2658165147 Force two-norm initial, final = 0.141748 1.0443e-10 Force max component initial, final = 0.139051 9.85122e-11 Final line search alpha, max atom move = 1 9.85122e-11 Iterations, force evaluations = 1090 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5434 | 6.5434 | 6.5434 | 0.0 | 96.39 Neigh | 0.04046 | 0.04046 | 0.04046 | 0.0 | 0.60 Comm | 0.052558 | 0.052558 | 0.052558 | 0.0 | 0.77 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0012109 | 0.0012109 | 0.0012109 | 0.0 | 0.02 Other | | 0.1504 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612998 -19.253169 -19.253169 14.732429 -0.41677262 0.97408061 43.63998 -19.253169 0 613000 -19.253232 -19.253232 -0.73265167 1.269116 1.4967178 -4.9637888 -19.253232 0 613100 -19.254318 -19.254318 -0.3059424 1.7982345 -3.0996505 0.38358889 -19.254318 0 613200 -19.254327 -19.254327 0.022566857 0.039989372 0.008378048 0.019333152 -19.254327 0 613300 -19.254327 -19.254327 0.010494307 0.071385684 -0.071498076 0.031595312 -19.254327 0 613400 -19.254327 -19.254327 0.0013275688 0.0022377344 0.0013514943 0.00039347778 -19.254327 0 613500 -19.254327 -19.254327 0.00010866291 -3.4369853e-05 0.00037391336 -1.3554772e-05 -19.254327 0 613600 -19.254327 -19.254327 2.4428891e-06 3.6304634e-06 -4.2489264e-06 7.9471303e-06 -19.254327 0 613700 -19.254327 -19.254327 2.166351e-06 1.610642e-06 1.5526114e-06 3.3357998e-06 -19.254327 0 613800 -19.254327 -19.254327 6.7242449e-07 6.823442e-07 8.5121195e-07 4.8371731e-07 -19.254327 0 613841 -19.254327 -19.254327 -1.251553e-08 9.0006765e-08 7.6034363e-08 -2.0358772e-07 -19.254327 0 Loop time of 5.25137 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2531691772 -19.2543274974 -19.2543274974 Force two-norm initial, final = 0.186826 1.37572e-09 Force max component initial, final = 0.183484 8.55912e-10 Final line search alpha, max atom move = 1 8.55912e-10 Iterations, force evaluations = 843 1685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0412 | 5.0412 | 5.0412 | 0.0 | 96.00 Neigh | 0.04869 | 0.04869 | 0.04869 | 0.0 | 0.93 Comm | 0.042573 | 0.042573 | 0.042573 | 0.0 | 0.81 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.00 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.02 Other | | 0.1178 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613841 -19.240621 -19.240621 16.31996 -1.4223946 1.7176387 48.664635 -19.240621 0 613900 -19.241965 -19.241965 0.30022815 0.75579136 -0.99684231 1.1417354 -19.241965 0 614000 -19.242004 -19.242004 0.11769154 0.022617865 0.1767311 0.15372566 -19.242004 0 614100 -19.242005 -19.242005 0.0012712977 0.0010513886 -0.02632698 0.029089485 -19.242005 0 614200 -19.242006 -19.242006 0.0023834749 0.0032805264 -0.0013917664 0.0052616647 -19.242006 0 614300 -19.242006 -19.242006 0.0041539103 0.0042868122 0.0056185963 0.0025563223 -19.242006 0 614400 -19.242006 -19.242006 0.00072533606 0.0091488594 0.0033092119 -0.010282063 -19.242006 0 614500 -19.242006 -19.242006 -0.00079474969 -0.00058406735 -0.00062228639 -0.0011778953 -19.242006 0 614600 -19.242006 -19.242006 2.9791201e-05 6.9351969e-05 8.864839e-05 -6.8626756e-05 -19.242006 0 614700 -19.242006 -19.242006 -7.9760464e-07 -8.9279312e-07 -1.0638638e-06 -4.3615697e-07 -19.242006 0 614776 -19.242006 -19.242006 1.9486577e-09 8.8391671e-09 5.2666771e-10 -3.5198617e-09 -19.242006 0 Loop time of 5.87019 on 1 procs for 935 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2406208897 -19.2420056417 -19.2420056417 Force two-norm initial, final = 0.208459 4.11335e-11 Force max component initial, final = 0.204697 3.72028e-11 Final line search alpha, max atom move = 1 3.72028e-11 Iterations, force evaluations = 935 1865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6296 | 5.6296 | 5.6296 | 0.0 | 95.90 Neigh | 0.061114 | 0.061114 | 0.061114 | 0.0 | 1.04 Comm | 0.047998 | 0.047998 | 0.047998 | 0.0 | 0.82 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 0.02 Other | | 0.1302 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 64 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614776 -19.228644 -19.228644 16.082186 -2.3514885 1.9923686 48.605677 -19.228644 0 614800 -19.229834 -19.229834 -1.0446519 -0.15401993 -2.7167849 -0.26315097 -19.229834 0 614900 -19.229996 -19.229996 0.045441426 0.058168242 0.027587909 0.050568126 -19.229996 0 615000 -19.229999 -19.229999 0.00027144598 -0.0014546006 -0.0011798632 0.0034488017 -19.229999 0 615100 -19.229999 -19.229999 -0.0032668406 -0.0017200955 -0.0038415334 -0.004238893 -19.229999 0 615200 -19.229999 -19.229999 0.00028615726 0.00059280432 0.00027326327 -7.5958121e-06 -19.229999 0 615290 -19.229999 -19.229999 -1.148731e-06 2.6168734e-06 2.2334815e-06 -8.2965478e-06 -19.229999 0 Loop time of 3.23785 on 1 procs for 514 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.228644177 -19.2299989408 -19.2299989408 Force two-norm initial, final = 0.208403 7.04032e-08 Force max component initial, final = 0.204548 3.49129e-08 Final line search alpha, max atom move = 1 3.49129e-08 Iterations, force evaluations = 514 1027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0845 | 3.0845 | 3.0845 | 0.0 | 95.26 Neigh | 0.052991 | 0.052991 | 0.052991 | 0.0 | 1.64 Comm | 0.027716 | 0.027716 | 0.027716 | 0.0 | 0.86 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.02 Other | | 0.07199 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 60 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615290 -19.225414 -19.225414 5.5837047 1.2639591 -1.583391 17.070546 -19.225414 0 615300 -19.225544 -19.225544 -0.019524636 -5.12736 -3.80437 8.8731561 -19.225544 0 615400 -19.22559 -19.22559 -0.0072264226 0.049218401 0.032610746 -0.10350841 -19.22559 0 615500 -19.225592 -19.225592 0.036805972 0.001203731 -0.020992915 0.1302071 -19.225592 0 615600 -19.225593 -19.225593 0.0040193721 0.039208943 -0.0078928819 -0.019257945 -19.225593 0 615700 -19.225593 -19.225593 0.043690309 0.035883934 0.059051477 0.036135515 -19.225593 0 615800 -19.225593 -19.225593 0.0012763915 0.0013563208 0.0017458029 0.0007270507 -19.225593 0 615900 -19.225593 -19.225593 -1.1248424e-05 2.9043905e-06 -1.761966e-05 -1.9030003e-05 -19.225593 0 615917 -19.225593 -19.225593 5.8001621e-05 7.3584684e-05 3.6610544e-05 6.3809636e-05 -19.225593 0 Loop time of 3.94197 on 1 procs for 627 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2254136832 -19.2255928071 -19.2255928071 Force two-norm initial, final = 0.0735524 4.49674e-07 Force max component initial, final = 0.0718739 3.09876e-07 Final line search alpha, max atom move = 1 3.09876e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8032 | 3.8032 | 3.8032 | 0.0 | 96.48 Neigh | 0.018363 | 0.018363 | 0.018363 | 0.0 | 0.47 Comm | 0.030746 | 0.030746 | 0.030746 | 0.0 | 0.78 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.02 Other | | 0.08879 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615917 -19.213326 -19.213326 15.316793 -2.3311818 1.5948908 46.686671 -19.213326 0 616000 -19.214504 -19.214504 -1.7318471 -0.92807801 -0.96155775 -3.3059055 -19.214504 0 616100 -19.214539 -19.214539 0.24773675 0.25967187 0.21542604 0.26811234 -19.214539 0 616200 -19.21454 -19.21454 -0.019723753 -0.041170017 -0.086363756 0.068362512 -19.21454 0 616300 -19.21454 -19.21454 -0.013053315 -0.0042119104 -0.011253395 -0.023694639 -19.21454 0 616400 -19.21454 -19.21454 0.0043609648 0.001851782 0.0019343132 0.0092967991 -19.21454 0 616500 -19.21454 -19.21454 0.0021358555 -0.00084102241 0.0041103197 0.0031382691 -19.21454 0 616600 -19.21454 -19.21454 8.0204371e-05 4.9033232e-05 8.0892405e-05 0.00011068748 -19.21454 0 616626 -19.21454 -19.21454 2.6261694e-07 2.5855848e-05 -3.4827235e-05 9.7592382e-06 -19.21454 0 Loop time of 4.47043 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2133258418 -19.2145402811 -19.2145402811 Force two-norm initial, final = 0.20009 9.03822e-07 Force max component initial, final = 0.196606 2.40724e-07 Final line search alpha, max atom move = 0.5 1.20362e-07 Iterations, force evaluations = 709 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2618 | 4.2618 | 4.2618 | 0.0 | 95.33 Neigh | 0.069758 | 0.069758 | 0.069758 | 0.0 | 1.56 Comm | 0.038139 | 0.038139 | 0.038139 | 0.0 | 0.85 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.02 Other | | 0.0998 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616626 -19.204033 -19.204033 12.962852 -2.9264406 1.3504634 40.464532 -19.204033 0 616700 -19.204943 -19.204943 3.3097135 2.7578848 1.7065261 5.4647295 -19.204943 0 616800 -19.204961 -19.204961 0.032901791 0.014353639 0.0083557133 0.075996022 -19.204961 0 616900 -19.204961 -19.204961 0.086532387 0.046820888 0.010070258 0.20270601 -19.204961 0 617000 -19.204961 -19.204961 0.021579101 0.011336848 0.056289786 -0.0028893302 -19.204961 0 617100 -19.204961 -19.204961 -0.017558107 -0.023317178 0.0048156644 -0.034172807 -19.204961 0 617200 -19.204961 -19.204961 -0.0056451134 -0.022456046 -0.00072699009 0.0062476959 -19.204961 0 617300 -19.204961 -19.204961 0.0074593542 0.002325423 0.0095681617 0.010484478 -19.204961 0 617400 -19.204961 -19.204961 3.28809e-05 -0.0015568668 -0.0010011483 0.0026566578 -19.204961 0 617500 -19.204961 -19.204961 1.7044934e-05 5.4695132e-06 6.7594117e-05 -2.1928828e-05 -19.204961 0 617597 -19.204961 -19.204961 -4.9034022e-07 -1.8945888e-06 3.2826359e-07 9.5304556e-08 -19.204961 0 Loop time of 6.16249 on 1 procs for 971 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2040326562 -19.2049611705 -19.2049611705 Force two-norm initial, final = 0.173729 1.19414e-08 Force max component initial, final = 0.170488 7.98639e-09 Final line search alpha, max atom move = 1 7.98639e-09 Iterations, force evaluations = 971 1939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9468 | 5.9468 | 5.9468 | 0.0 | 96.50 Neigh | 0.029718 | 0.029718 | 0.029718 | 0.0 | 0.48 Comm | 0.04727 | 0.04727 | 0.04727 | 0.0 | 0.77 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.02 Other | | 0.1373 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617597 -19.196262 -19.196262 10.773916 -2.9180224 1.134219 34.105551 -19.196262 0 617600 -19.196309 -19.196309 6.238721 3.5251722 2.7962569 12.394734 -19.196309 0 617700 -19.196927 -19.196927 -0.17585037 -0.083076064 -0.47359612 0.029121059 -19.196927 0 617800 -19.19693 -19.19693 -0.16491832 -0.25907641 -0.05310129 -0.18257726 -19.19693 0 617900 -19.19693 -19.19693 -0.061705635 -0.055806035 -0.05353926 -0.07577161 -19.19693 0 618000 -19.19693 -19.19693 -0.0040482384 -0.0081176309 -0.008805217 0.0047781327 -19.19693 0 618100 -19.19693 -19.19693 0.0011537208 0.0031940906 0.0031997451 -0.0029326733 -19.19693 0 618200 -19.19693 -19.19693 0.0054128056 -0.00039195293 -0.0024445769 0.019074947 -19.19693 0 618300 -19.19693 -19.19693 1.7245803e-05 0.0010034129 -0.00016401328 -0.00078766221 -19.19693 0 618400 -19.19693 -19.19693 -0.00016669667 0.00015563525 0.0003988644 -0.0010545897 -19.19693 0 618447 -19.19693 -19.19693 8.6146428e-06 5.9550723e-06 1.6333423e-05 3.5554328e-06 -19.19693 0 Loop time of 5.23774 on 1 procs for 850 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1962624577 -19.1969303075 -19.1969303075 Force two-norm initial, final = 0.1466 8.42347e-08 Force max component initial, final = 0.143758 6.88702e-08 Final line search alpha, max atom move = 1 6.88702e-08 Iterations, force evaluations = 850 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0291 | 5.0291 | 5.0291 | 0.0 | 96.02 Neigh | 0.049277 | 0.049277 | 0.049277 | 0.0 | 0.94 Comm | 0.042387 | 0.042387 | 0.042387 | 0.0 | 0.81 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.02 Other | | 0.1159 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618447 -19.190004 -19.190004 8.717942 -2.5595835 1.0827383 27.630671 -19.190004 0 618500 -19.190434 -19.190434 0.26179691 -1.2622671 1.6421585 0.40549934 -19.190434 0 618600 -19.190446 -19.190446 -0.021867628 -0.03949094 -0.010092625 -0.016019319 -19.190446 0 618700 -19.190446 -19.190446 -0.010491312 -0.0094278393 -0.0030194843 -0.019026612 -19.190446 0 618800 -19.190446 -19.190446 -0.00031314649 -0.10103968 0.001940896 0.098159345 -19.190446 0 618900 -19.190446 -19.190446 0.0053625574 0.0069064295 0.0021248217 0.0070564208 -19.190446 0 619000 -19.190446 -19.190446 -0.0034816666 -0.0045329246 -0.0016980106 -0.0042140646 -19.190446 0 619100 -19.190446 -19.190446 0.00079991466 0.00021813077 -0.00027405948 0.0024556727 -19.190446 0 619200 -19.190446 -19.190446 0.0021125008 0.00082399238 0.001130375 0.0043831351 -19.190446 0 619300 -19.190446 -19.190446 -0.00015441855 -0.00038275674 -0.00015674312 7.6244208e-05 -19.190446 0 619400 -19.190446 -19.190446 -8.8115812e-05 -7.3224521e-05 -7.7391669e-05 -0.00011373125 -19.190446 0 619500 -19.190446 -19.190446 -2.3246597e-06 -4.6299728e-06 -3.3047185e-06 9.6071233e-07 -19.190446 0 619504 -19.190446 -19.190446 -5.7919631e-09 -2.2212094e-07 2.5006294e-07 -4.5317885e-08 -19.190446 0 Loop time of 6.54881 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1900036943 -19.1904464618 -19.1904464618 Force two-norm initial, final = 0.118882 2.39603e-08 Force max component initial, final = 0.11651 4.05532e-09 Final line search alpha, max atom move = 0.5 2.02766e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3304 | 6.3304 | 6.3304 | 0.0 | 96.66 Neigh | 0.021086 | 0.021086 | 0.021086 | 0.0 | 0.32 Comm | 0.05002 | 0.05002 | 0.05002 | 0.0 | 0.76 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.02 Other | | 0.1459 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619504 -19.185206 -19.185206 6.7495913 -1.889132 0.79648118 21.341425 -19.185206 0 619600 -19.18547 -19.18547 0.50767148 0.83923916 0.11099457 0.57278071 -19.18547 0 619700 -19.185472 -19.185472 -0.066143564 -0.1251951 0.0080433392 -0.081278931 -19.185472 0 619800 -19.185472 -19.185472 0.0030690018 0.019661888 -0.0065213824 -0.0039334998 -19.185472 0 619900 -19.185472 -19.185472 0.00064403195 -0.0054742665 0.0028921375 0.0045142248 -19.185472 0 620000 -19.185472 -19.185472 0.00024360892 -0.0011457665 0.0015611568 0.0003154365 -19.185472 0 620100 -19.185472 -19.185472 -0.00072041316 -0.00053514646 -0.00069202054 -0.00093407249 -19.185472 0 620200 -19.185472 -19.185472 3.8884703e-05 4.8550286e-05 3.5388014e-05 3.2715808e-05 -19.185472 0 620210 -19.185472 -19.185472 -4.9163448e-08 1.3544337e-06 1.1645166e-06 -2.6664406e-06 -19.185472 0 Loop time of 4.48781 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1852062777 -19.1854717394 -19.1854717394 Force two-norm initial, final = 0.0917764 9.33218e-08 Force max component initial, final = 0.0900179 2.13339e-08 Final line search alpha, max atom move = 0.5 1.0667e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3274 | 4.3274 | 4.3274 | 0.0 | 96.43 Neigh | 0.025077 | 0.025077 | 0.025077 | 0.0 | 0.56 Comm | 0.0345 | 0.0345 | 0.0345 | 0.0 | 0.77 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.02 Other | | 0.09984 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620210 -19.181829 -19.181829 4.7019811 -1.598457 0.69845498 15.005945 -19.181829 0 620300 -19.181961 -19.181961 0.47614562 0.45099611 0.0046839108 0.97275685 -19.181961 0 620400 -19.181962 -19.181962 0.044307141 0.0015499788 0.095781248 0.035590196 -19.181962 0 620500 -19.181962 -19.181962 0.0080878129 0.013385355 0.0075828579 0.0032952255 -19.181962 0 620600 -19.181962 -19.181962 -0.0029192697 -0.0051453065 -0.0019293357 -0.0016831669 -19.181962 0 620687 -19.181962 -19.181962 -5.8838213e-07 3.9331135e-05 -6.0120903e-05 1.9024622e-05 -19.181962 0 Loop time of 2.97423 on 1 procs for 477 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1818290311 -19.1819622257 -19.1819622257 Force two-norm initial, final = 0.0646691 4.70962e-07 Force max component initial, final = 0.0633105 2.53692e-07 Final line search alpha, max atom move = 0.5 1.26846e-07 Iterations, force evaluations = 477 951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8654 | 2.8654 | 2.8654 | 0.0 | 96.34 Neigh | 0.017619 | 0.017619 | 0.017619 | 0.0 | 0.59 Comm | 0.023615 | 0.023615 | 0.023615 | 0.0 | 0.79 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.02 Other | | 0.06692 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620687 -19.179831 -19.179831 2.8797481 -0.78107878 0.35908447 9.0612386 -19.179831 0 620700 -19.179869 -19.179869 -0.12850079 -0.64104349 -0.36585639 0.62139749 -19.179869 0 620800 -19.179878 -19.179878 -0.015707127 -0.018351409 -0.055660196 0.026890225 -19.179878 0 620900 -19.179878 -19.179878 -0.024164016 0.0034301329 0.023683049 -0.09960523 -19.179878 0 621000 -19.179879 -19.179879 -0.016094434 -0.028088313 -0.016131376 -0.0040636121 -19.179879 0 621100 -19.179879 -19.179879 0.063080968 0.028073534 0.043644956 0.11752442 -19.179879 0 621200 -19.179879 -19.179879 0.012802807 0.010935921 0.010111249 0.01736125 -19.179879 0 621300 -19.179879 -19.179879 0.0080636542 0.0091943177 0.0094644898 0.005532155 -19.179879 0 621400 -19.179879 -19.179879 -0.0020595358 -0.0029717583 -0.0028824854 -0.0003243638 -19.179879 0 621500 -19.179879 -19.179879 0.0010573775 7.5931528e-05 -5.1487685e-05 0.0031476887 -19.179879 0 621600 -19.179879 -19.179879 0.0013719514 0.0022195292 0.0022248919 -0.00032856711 -19.179879 0 621700 -19.179879 -19.179879 -0.0011049124 -0.00045388979 -0.00033307686 -0.0025277705 -19.179879 0 621751 -19.179879 -19.179879 -0.0017601744 -0.0027550343 2.4755115e-05 -0.0025502442 -19.179879 0 Loop time of 6.59481 on 1 procs for 1064 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1798307992 -19.179878753 -19.179878753 Force two-norm initial, final = 0.0389451 1.61249e-05 Force max component initial, final = 0.0382364 1.1627e-05 Final line search alpha, max atom move = 1 1.1627e-05 Iterations, force evaluations = 1064 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3783 | 6.3783 | 6.3783 | 0.0 | 96.72 Neigh | 0.015526 | 0.015526 | 0.015526 | 0.0 | 0.24 Comm | 0.050778 | 0.050778 | 0.050778 | 0.0 | 0.77 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0011759 | 0.0011759 | 0.0011759 | 0.0 | 0.02 Other | | 0.1488 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621751 -19.179195 -19.179195 0.85918925 -0.28718692 0.089400748 2.7753539 -19.179195 0 621800 -19.1792 -19.1792 0.012270155 0.053827817 0.0030884599 -0.020105813 -19.1792 0 621900 -19.1792 -19.1792 0.0064119905 0.0090489681 0.009325525 0.00086147836 -19.1792 0 622000 -19.1792 -19.1792 0.0039909672 0.010080161 -0.0073875775 0.0092803183 -19.1792 0 622100 -19.1792 -19.1792 0.0055139189 0.0062719507 0.017543803 -0.0072739975 -19.1792 0 622200 -19.1792 -19.1792 0.0001170469 -0.00079282924 3.5412604e-05 0.0011085574 -19.1792 0 622300 -19.1792 -19.1792 3.3632384e-07 -1.0747847e-06 2.1620477e-06 -7.8291482e-08 -19.1792 0 622313 -19.1792 -19.1792 3.8592961e-06 1.5465832e-05 -6.0080575e-06 2.1201139e-06 -19.1792 0 Loop time of 3.50276 on 1 procs for 562 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1791947209 -19.1791996876 -19.1791996876 Force two-norm initial, final = 0.0119637 7.06803e-08 Force max component initial, final = 0.0117126 6.52717e-08 Final line search alpha, max atom move = 1 6.52717e-08 Iterations, force evaluations = 562 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3932 | 3.3932 | 3.3932 | 0.0 | 96.87 Neigh | 0.003494 | 0.003494 | 0.003494 | 0.0 | 0.10 Comm | 0.026597 | 0.026597 | 0.026597 | 0.0 | 0.76 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.00 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.02 Other | | 0.07874 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622313 -19.179908 -19.179908 -0.9146064 0.31073342 -0.12043081 -2.9341218 -19.179908 0 622400 -19.179913 -19.179913 0.039132971 0.074435027 0.025430513 0.017533371 -19.179913 0 622500 -19.179913 -19.179913 0.014833582 -0.0010333898 0.043033165 0.0025009711 -19.179913 0 622600 -19.179913 -19.179913 0.0092514578 0.0096674153 0.014932577 0.0031543811 -19.179913 0 622700 -19.179914 -19.179914 -0.0055318657 -0.0022031656 -0.012785188 -0.0016072434 -19.179914 0 622800 -19.179914 -19.179914 -0.0034648647 -0.0084850634 0.0045741813 -0.0064837121 -19.179914 0 622900 -19.179914 -19.179914 -0.00032925255 0.00027742492 -0.00019535582 -0.0010698267 -19.179914 0 623000 -19.179914 -19.179914 -0.00011013861 0.00010870398 -0.00016385486 -0.00027526495 -19.179914 0 623043 -19.179914 -19.179914 2.3844442e-06 1.1548692e-05 -7.7382768e-06 3.3429175e-06 -19.179914 0 Loop time of 4.55216 on 1 procs for 730 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1799082677 -19.1799135606 -19.1799135606 Force two-norm initial, final = 0.0126389 1.45205e-07 Force max component initial, final = 0.0123831 4.87379e-08 Final line search alpha, max atom move = 0.5 2.43689e-08 Iterations, force evaluations = 730 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4115 | 4.4115 | 4.4115 | 0.0 | 96.91 Neigh | 0.0022948 | 0.0022948 | 0.0022948 | 0.0 | 0.05 Comm | 0.034376 | 0.034376 | 0.034376 | 0.0 | 0.76 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.02 Other | | 0.1029 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623043 -19.181979 -19.181979 -2.5359107 1.0877791 -0.18831317 -8.5071981 -19.181979 0 623100 -19.182022 -19.182022 0.29293383 0.34123849 0.36207481 0.17548819 -19.182022 0 623200 -19.182024 -19.182024 0.056021012 -0.1572616 -0.0022602464 0.32758488 -19.182024 0 623300 -19.182025 -19.182025 -0.0066903419 0.082151469 0.026908018 -0.12913051 -19.182025 0 623400 -19.182025 -19.182025 -0.2792541 -0.34085318 -0.063874922 -0.43303419 -19.182025 0 623500 -19.182025 -19.182025 -0.034588075 -0.062676436 -0.016295288 -0.024792502 -19.182025 0 623600 -19.182025 -19.182025 -0.025550876 -0.037382204 -0.027180646 -0.012089778 -19.182025 0 623700 -19.182025 -19.182025 -0.014598527 -0.024063392 -0.014472519 -0.0052596702 -19.182025 0 623800 -19.182025 -19.182025 9.1814678e-06 0.0001124122 0.00019641663 -0.00028128442 -19.182025 0 623900 -19.182025 -19.182025 4.0443119e-06 1.1651602e-05 2.8986249e-06 -2.4172909e-06 -19.182025 0 624000 -19.182025 -19.182025 4.881906e-08 1.1703732e-07 -2.8060924e-08 5.7480785e-08 -19.182025 0 624100 -19.182025 -19.182025 -5.4487691e-11 2.2302516e-12 -1.942155e-10 2.8522179e-11 -19.182025 0 624112 -19.182025 -19.182025 -5.8374294e-10 4.9414743e-10 -1.452334e-09 -7.9304224e-10 -19.182025 0 Loop time of 6.54008 on 1 procs for 1069 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1819790874 -19.1820251806 -19.1820251806 Force two-norm initial, final = 0.0367275 7.41921e-12 Force max component initial, final = 0.0359023 6.1286e-12 Final line search alpha, max atom move = 1 6.1286e-12 Iterations, force evaluations = 1069 2137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3347 | 6.3347 | 6.3347 | 0.0 | 96.86 Neigh | 0.0086105 | 0.0086105 | 0.0086105 | 0.0 | 0.13 Comm | 0.049243 | 0.049243 | 0.049243 | 0.0 | 0.75 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.0011752 | 0.0011752 | 0.0011752 | 0.0 | 0.02 Other | | 0.1461 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624112 -19.185431 -19.185431 -4.4251699 1.3281442 -0.51444699 -14.089207 -19.185431 0 624200 -19.185553 -19.185553 0.018632023 0.53926973 -0.53195136 0.048577702 -19.185553 0 624300 -19.185556 -19.185556 -0.17739021 -0.26012809 -0.51919182 0.24714928 -19.185556 0 624400 -19.185558 -19.185558 -0.088987415 0.0038142913 -0.20664524 -0.064131293 -19.185558 0 624500 -19.185559 -19.185559 -0.066046315 -0.080110997 -0.10902119 -0.0090067588 -19.185559 0 624600 -19.185559 -19.185559 -0.0024767197 -0.041206596 -0.0067227748 0.040499211 -19.185559 0 624700 -19.185559 -19.185559 0.0045579958 0.0035700124 0.01590352 -0.0057995444 -19.185559 0 624800 -19.185559 -19.185559 0.00067095924 -0.004056197 -0.0022643888 0.0083334635 -19.185559 0 624900 -19.185559 -19.185559 -0.00042554842 -0.00048842935 -0.00035433507 -0.00043388083 -19.185559 0 625000 -19.185559 -19.185559 -3.2390223e-05 -7.5745167e-05 -5.105211e-05 2.9626608e-05 -19.185559 0 625100 -19.185559 -19.185559 1.5820649e-07 -9.3917999e-08 2.3362292e-07 3.3491454e-07 -19.185559 0 625200 -19.185559 -19.185559 -1.1579766e-10 1.3860715e-09 -5.8214366e-10 -1.1513208e-09 -19.185559 0 625234 -19.185559 -19.185559 2.8514169e-11 2.3052455e-11 2.5067009e-11 3.7423044e-11 -19.185559 0 Loop time of 7.06285 on 1 procs for 1122 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1854309603 -19.1855592844 -19.1855592844 Force two-norm initial, final = 0.0606252 3.47677e-13 Force max component initial, final = 0.0594535 1.57917e-13 Final line search alpha, max atom move = 1 1.57917e-13 Iterations, force evaluations = 1122 2243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8354 | 6.8354 | 6.8354 | 0.0 | 96.78 Neigh | 0.014556 | 0.014556 | 0.014556 | 0.0 | 0.21 Comm | 0.05337 | 0.05337 | 0.05337 | 0.0 | 0.76 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.0012667 | 0.0012667 | 0.0012667 | 0.0 | 0.02 Other | | 0.158 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625234 -19.1903 -19.1903 -6.1791952 1.6619709 -0.71835643 -19.4812 -19.1903 0 625300 -19.190545 -19.190545 -0.050040673 -0.036229131 -0.080975102 -0.032917787 -19.190545 0 625400 -19.19055 -19.19055 -0.0074777092 -0.0050566426 -0.011702981 -0.0056735039 -19.19055 0 625500 -19.19055 -19.19055 0.0091311061 0.0054149185 0.013004255 0.0089741449 -19.19055 0 625600 -19.19055 -19.19055 -0.0019314717 0.00048996665 -0.0050596836 -0.0012246981 -19.19055 0 625700 -19.19055 -19.19055 -0.00031557898 0.00033074361 -0.00059204352 -0.00068543703 -19.19055 0 625800 -19.19055 -19.19055 -1.5195264e-05 -1.2226748e-06 -1.0487757e-05 -3.387536e-05 -19.19055 0 625900 -19.19055 -19.19055 -4.9605188e-06 -1.0293045e-05 -2.5313817e-06 -2.0571292e-06 -19.19055 0 625940 -19.19055 -19.19055 1.8296971e-09 1.2003041e-07 -5.542068e-08 -5.9120643e-08 -19.19055 0 Loop time of 4.37015 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1902998952 -19.1905503904 -19.1905503904 Force two-norm initial, final = 0.0837591 1.66764e-08 Force max component initial, final = 0.0821921 3.36262e-09 Final line search alpha, max atom move = 0.5 1.68131e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2133 | 4.2133 | 4.2133 | 0.0 | 96.41 Neigh | 0.024265 | 0.024265 | 0.024265 | 0.0 | 0.56 Comm | 0.034273 | 0.034273 | 0.034273 | 0.0 | 0.78 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.02 Other | | 0.09734 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625940 -19.196635 -19.196635 -7.8748463 2.0593692 -0.97409741 -24.709811 -19.196635 0 626000 -19.197032 -19.197032 -0.9011353 -1.4854018 -0.75710663 -0.4608975 -19.197032 0 626100 -19.197047 -19.197047 -0.077026941 -0.057595488 -0.13023458 -0.043250759 -19.197047 0 626200 -19.197047 -19.197047 -0.037035036 -0.012813383 -0.035977077 -0.062314648 -19.197047 0 626300 -19.197047 -19.197047 -4.3608147e-05 0.0014448912 -0.0013910342 -0.00018468143 -19.197047 0 626325 -19.197047 -19.197047 8.4053275e-07 -1.2131356e-05 -1.6766961e-05 3.1419915e-05 -19.197047 0 Loop time of 2.466 on 1 procs for 385 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1966353884 -19.1970471502 -19.1970471502 Force two-norm initial, final = 0.106225 6.17069e-07 Force max component initial, final = 0.104226 1.41598e-07 Final line search alpha, max atom move = 0.5 7.07989e-08 Iterations, force evaluations = 385 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3556 | 2.3556 | 2.3556 | 0.0 | 95.52 Neigh | 0.034451 | 0.034451 | 0.034451 | 0.0 | 1.40 Comm | 0.020525 | 0.020525 | 0.020525 | 0.0 | 0.83 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.00 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.02 Other | | 0.05489 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626325 -19.204476 -19.204476 -9.4935451 2.2743148 -1.0543734 -29.700577 -19.204476 0 626400 -19.205072 -19.205072 0.072252855 0.3483799 -0.40627516 0.27465383 -19.205072 0 626500 -19.205081 -19.205081 -0.033032705 -0.0896235 0.084763329 -0.094237944 -19.205081 0 626600 -19.205083 -19.205083 -0.04062264 -0.0010581906 -0.13998921 0.019179477 -19.205083 0 626700 -19.205084 -19.205084 0.060855514 0.078575143 0.047523057 0.056468342 -19.205084 0 626800 -19.205085 -19.205085 0.00014865747 -0.0033556413 -0.0018599889 0.0056616026 -19.205085 0 626900 -19.205085 -19.205085 0.0020364595 0.0012827085 2.3007289e-05 0.0048036628 -19.205085 0 627000 -19.205085 -19.205085 0.00035185347 0.00029851694 0.00029111619 0.00046592727 -19.205085 0 627032 -19.205085 -19.205085 9.3444797e-08 -8.2087016e-09 1.9716665e-07 9.1376444e-08 -19.205085 0 Loop time of 4.43372 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2044764307 -19.2050846506 -19.2050846506 Force two-norm initial, final = 0.127585 3.74078e-08 Force max component initial, final = 0.125238 8.04657e-09 Final line search alpha, max atom move = 0.5 4.02329e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2579 | 4.2579 | 4.2579 | 0.0 | 96.03 Neigh | 0.039448 | 0.039448 | 0.039448 | 0.0 | 0.89 Comm | 0.035934 | 0.035934 | 0.035934 | 0.0 | 0.81 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.00 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.02 Other | | 0.09943 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627032 -19.213838 -19.213838 -11.219898 2.2137203 -1.4526747 -34.42074 -19.213838 0 627100 -19.214651 -19.214651 -0.03114545 0.051124968 -0.14225378 -0.0023075372 -19.214651 0 627200 -19.214671 -19.214671 -0.020637695 0.0051009621 -0.050874521 -0.016139525 -19.214671 0 627300 -19.214672 -19.214672 0.0069532756 0.0092741352 0.0074689384 0.0041167532 -19.214672 0 627400 -19.214672 -19.214672 0.0042240773 0.0067542377 0.0017737071 0.0041442871 -19.214672 0 627500 -19.214672 -19.214672 -0.0014609803 -0.002619333 -0.00061320134 -0.0011504065 -19.214672 0 627600 -19.214672 -19.214672 0.0023307987 0.0036768467 0.00097465632 0.0023408932 -19.214672 0 627700 -19.214672 -19.214672 -0.00072005227 -0.0008142306 -0.00054797129 -0.00079795492 -19.214672 0 627800 -19.214672 -19.214672 -0.00016972358 -0.00028098389 -2.9947589e-05 -0.00019823926 -19.214672 0 627900 -19.214672 -19.214672 -4.1119851e-06 -3.0756863e-05 2.1148048e-05 -2.7271402e-06 -19.214672 0 628000 -19.214672 -19.214672 1.4842942e-08 2.7533634e-08 -6.3610844e-09 2.3356275e-08 -19.214672 0 628100 -19.214672 -19.214672 1.0541675e-09 1.71936e-09 4.0836782e-10 1.0347748e-09 -19.214672 0 628111 -19.214672 -19.214672 -4.2309245e-10 -3.1329854e-10 -5.0800818e-10 -4.4797062e-10 -19.214672 0 Loop time of 6.72376 on 1 procs for 1079 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2138378012 -19.2146715644 -19.2146715644 Force two-norm initial, final = 0.147752 3.72984e-12 Force max component initial, final = 0.145086 2.14046e-12 Final line search alpha, max atom move = 1 2.14046e-12 Iterations, force evaluations = 1079 2155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4612 | 6.4612 | 6.4612 | 0.0 | 96.10 Neigh | 0.056278 | 0.056278 | 0.056278 | 0.0 | 0.84 Comm | 0.054376 | 0.054376 | 0.054376 | 0.0 | 0.81 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0011551 | 0.0011551 | 0.0011551 | 0.0 | 0.02 Other | | 0.1505 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 60 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628111 -19.224665 -19.224665 -12.412553 2.174962 -1.2694563 -38.143164 -19.224665 0 628200 -19.225718 -19.225718 0.045547084 -0.018683493 0.22613024 -0.070805498 -19.225718 0 628300 -19.225726 -19.225726 -0.16541184 -0.042296674 -0.33504523 -0.1188936 -19.225726 0 628400 -19.225726 -19.225726 -0.03776159 -0.02020354 -0.078844375 -0.014236856 -19.225726 0 628500 -19.225726 -19.225726 0.0039791665 0.037650139 0.0041817643 -0.029894404 -19.225726 0 628537 -19.225726 -19.225726 -0.00064264815 -0.00059361353 -0.00063366461 -0.00070066633 -19.225726 0 Loop time of 2.69964 on 1 procs for 426 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2246645308 -19.2257264151 -19.2257264151 Force two-norm initial, final = 0.16362 5.12227e-06 Force max component initial, final = 0.160706 2.95215e-06 Final line search alpha, max atom move = 1 2.95215e-06 Iterations, force evaluations = 426 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5682 | 2.5682 | 2.5682 | 0.0 | 95.13 Neigh | 0.047605 | 0.047605 | 0.047605 | 0.0 | 1.76 Comm | 0.023381 | 0.023381 | 0.023381 | 0.0 | 0.87 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.00 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.02 Other | | 0.05989 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628537 -19.236729 -19.236729 -13.577564 1.6138812 -1.1968828 -41.149689 -19.236729 0 628600 -19.237942 -19.237942 -0.35847554 -0.53946933 -1.1996558 0.66369846 -19.237942 0 628700 -19.237967 -19.237967 -0.11488715 -0.29229354 0.36091987 -0.41328779 -19.237967 0 628800 -19.237974 -19.237974 -0.086919881 -0.11592959 -0.023739857 -0.1210902 -19.237974 0 628900 -19.237976 -19.237976 0.048079302 0.77923973 -0.26335882 -0.371643 -19.237976 0 629000 -19.237976 -19.237976 0.014515384 -0.011143442 0.038002426 0.016687168 -19.237976 0 629100 -19.237976 -19.237976 -0.00029337054 -0.00029863369 -0.0012093429 0.00062786503 -19.237976 0 629200 -19.237976 -19.237976 -7.5511375e-05 2.7485185e-05 -1.0083928e-05 -0.00024393538 -19.237976 0 629201 -19.237976 -19.237976 -0.00025273145 -0.0009110957 0.0002398409 -8.6939538e-05 -19.237976 0 Loop time of 4.19502 on 1 procs for 664 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2367289203 -19.2379759407 -19.2379759407 Force two-norm initial, final = 0.176312 3.99544e-06 Force max component initial, final = 0.173288 3.83441e-06 Final line search alpha, max atom move = 1 3.83441e-06 Iterations, force evaluations = 664 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0122 | 4.0122 | 4.0122 | 0.0 | 95.64 Neigh | 0.053219 | 0.053219 | 0.053219 | 0.0 | 1.27 Comm | 0.035059 | 0.035059 | 0.035059 | 0.0 | 0.84 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.02 Other | | 0.09367 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629201 -19.249505 -19.249505 -14.057349 0.80213378 -0.93248366 -42.041696 -19.249505 0 629300 -19.250813 -19.250813 0.93941031 2.7460893 -0.60226657 0.67440819 -19.250813 0 629400 -19.250832 -19.250832 -0.021968036 -0.064311432 0.0032823373 -0.0048750129 -19.250832 0 629500 -19.250832 -19.250832 -0.035999731 -0.023152339 -0.067470062 -0.017376792 -19.250832 0 629600 -19.250832 -19.250832 -0.0047019025 0.0046703632 -0.0044347771 -0.014341294 -19.250832 0 629700 -19.250832 -19.250832 0.00092492595 0.0054175098 0.0017095718 -0.0043523038 -19.250832 0 629800 -19.250832 -19.250832 0.0018526486 0.00030129481 0.0047889421 0.00046770887 -19.250832 0 629900 -19.250832 -19.250832 0.0019591012 0.0035030472 0.0010216417 0.0013526148 -19.250832 0 630000 -19.250832 -19.250832 3.1329909e-05 -6.7864287e-05 0.00013283576 2.9018251e-05 -19.250832 0 630100 -19.250832 -19.250832 -2.4239196e-06 -1.31218e-06 -5.768911e-06 -1.9066769e-07 -19.250832 0 630106 -19.250832 -19.250832 -6.9759483e-07 -1.770668e-06 1.5680147e-08 -3.3779661e-07 -19.250832 0 Loop time of 5.72497 on 1 procs for 905 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2495046704 -19.2508319779 -19.2508319779 Force two-norm initial, final = 0.179991 8.54274e-09 Force max component initial, final = 0.176954 7.44803e-09 Final line search alpha, max atom move = 1 7.44803e-09 Iterations, force evaluations = 905 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4876 | 5.4876 | 5.4876 | 0.0 | 95.85 Neigh | 0.061418 | 0.061418 | 0.061418 | 0.0 | 1.07 Comm | 0.046753 | 0.046753 | 0.046753 | 0.0 | 0.82 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.00 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.02 Other | | 0.128 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 69 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630106 -19.262072 -19.262072 -13.548719 -0.31850231 -0.34352558 -39.984128 -19.262072 0 630200 -19.263264 -19.263264 0.76973972 0.7388729 0.71500111 0.85534515 -19.263264 0 630300 -19.263286 -19.263286 -0.014638252 -0.00084244198 0.032092446 -0.07516476 -19.263286 0 630400 -19.263286 -19.263286 0.028323138 0.010040032 0.1168356 -0.041906219 -19.263286 0 630500 -19.263286 -19.263286 -0.0232389 -0.00075791082 -0.058643709 -0.01031508 -19.263286 0 630600 -19.263286 -19.263286 -0.0023666644 0.0070090397 -0.0027717098 -0.011337323 -19.263286 0 630700 -19.263286 -19.263286 -0.01215633 -0.001943731 -0.0094786234 -0.025046637 -19.263286 0 630800 -19.263286 -19.263286 6.0573705e-05 -0.0010576676 0.0076799898 -0.0064406011 -19.263286 0 630900 -19.263286 -19.263286 0.0014657899 0.0013856622 0.0020957493 0.00091595827 -19.263286 0 631000 -19.263286 -19.263286 -4.2201065e-06 -4.8937163e-06 -1.2757261e-05 4.9906576e-06 -19.263286 0 631100 -19.263286 -19.263286 -3.6289249e-07 8.9751391e-07 -6.2935941e-07 -1.356832e-06 -19.263286 0 631200 -19.263286 -19.263286 -5.1416688e-08 -1.1625343e-07 -8.2829192e-08 4.4832555e-08 -19.263286 0 631300 -19.263286 -19.263286 -1.4324381e-07 -6.6995927e-08 -8.4737936e-08 -2.7799755e-07 -19.263286 0 631400 -19.263286 -19.263286 3.4121163e-08 6.2555518e-08 7.6117682e-08 -3.6309711e-08 -19.263286 0 631500 -19.263286 -19.263286 1.8825778e-08 1.5701411e-08 9.2991731e-09 3.147675e-08 -19.263286 0 631600 -19.263286 -19.263286 2.1462336e-10 9.8341528e-09 1.2393311e-08 -2.1583594e-08 -19.263286 0 631673 -19.263286 -19.263286 -2.1939445e-09 -2.5541822e-09 -3.4308798e-09 -5.9677154e-10 -19.263286 0 Loop time of 9.68465 on 1 procs for 1567 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2620719116 -19.2632861738 -19.2632861738 Force two-norm initial, final = 0.17111 1.82186e-11 Force max component initial, final = 0.168207 1.4427e-11 Final line search alpha, max atom move = 1 1.4427e-11 Iterations, force evaluations = 1567 3130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3322 | 9.3322 | 9.3322 | 0.0 | 96.36 Neigh | 0.059622 | 0.059622 | 0.059622 | 0.0 | 0.62 Comm | 0.075708 | 0.075708 | 0.075708 | 0.0 | 0.78 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.0016863 | 0.0016863 | 0.0016863 | 0.0 | 0.02 Other | | 0.215 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631673 -19.272977 -19.272977 -11.534767 -1.8367203 0.93743603 -33.705016 -19.272977 0 631700 -19.273741 -19.273741 -0.23157378 0.7873206 -3.3277459 1.845704 -19.273741 0 631800 -19.273817 -19.273817 0.7869987 2.8966566 0.15853246 -0.69419296 -19.273817 0 631900 -19.273829 -19.273829 0.22133352 0.066381565 0.24008154 0.35753745 -19.273829 0 632000 -19.273832 -19.273832 -0.12206909 0.026550588 0.13161701 -0.52437488 -19.273832 0 632100 -19.273834 -19.273834 -0.10344107 -0.12005601 -0.016185687 -0.17408152 -19.273834 0 632200 -19.273834 -19.273834 -0.022667038 -0.00044456722 -0.093245496 0.025688948 -19.273834 0 632300 -19.273834 -19.273834 -0.02139297 0.010824537 0.0077050356 -0.082708484 -19.273834 0 632400 -19.273834 -19.273834 -0.0083483391 -0.014817075 -0.0096632594 -0.00056468244 -19.273834 0 632500 -19.273834 -19.273834 0.0023406439 0.0050491829 0.0067648911 -0.0047921423 -19.273834 0 632600 -19.273834 -19.273834 -0.0011760404 -0.0014590657 -0.0045954114 0.002526356 -19.273834 0 632683 -19.273834 -19.273834 -8.7053018e-05 -0.00042079592 -0.00019463096 0.00035426783 -19.273834 0 Loop time of 6.33428 on 1 procs for 1010 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2729769009 -19.2738344181 -19.2738344181 Force two-norm initial, final = 0.144472 2.68811e-06 Force max component initial, final = 0.141725 1.76854e-06 Final line search alpha, max atom move = 1 1.76854e-06 Iterations, force evaluations = 1010 2019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0749 | 6.0749 | 6.0749 | 0.0 | 95.91 Neigh | 0.066574 | 0.066574 | 0.066574 | 0.0 | 1.05 Comm | 0.050991 | 0.050991 | 0.050991 | 0.0 | 0.81 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 0.02 Other | | 0.1404 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632683 -19.280379 -19.280379 -7.6381577 -3.3193679 2.3385398 -21.933645 -19.280379 0 632700 -19.280689 -19.280689 0.5870438 -3.1511678 0.0093561391 4.902943 -19.280689 0 632800 -19.280741 -19.280741 -0.059971976 -0.082500607 -0.15194455 0.054529226 -19.280741 0 632900 -19.280742 -19.280742 -0.047811678 -0.24514522 -0.0082877325 0.10999791 -19.280742 0 633000 -19.280742 -19.280742 -0.0016475974 -0.0050890208 -0.0030236149 0.0031698436 -19.280742 0 633100 -19.280742 -19.280742 0.0025695752 0.002506225 0.0023247693 0.0028777312 -19.280742 0 633200 -19.280742 -19.280742 -0.0018554904 -0.0017429517 -0.00082050772 -0.0030030118 -19.280742 0 633238 -19.280742 -19.280742 -0.0013733545 -0.0011868882 -0.0012037635 -0.001729412 -19.280742 0 Loop time of 3.71157 on 1 procs for 555 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2803789091 -19.2807423001 -19.2807423001 Force two-norm initial, final = 0.0954252 1.07565e-05 Force max component initial, final = 0.0921919 7.26952e-06 Final line search alpha, max atom move = 1 7.26952e-06 Iterations, force evaluations = 555 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5615 | 3.5615 | 3.5615 | 0.0 | 95.96 Neigh | 0.036746 | 0.036746 | 0.036746 | 0.0 | 0.99 Comm | 0.029671 | 0.029671 | 0.029671 | 0.0 | 0.80 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.02 Other | | 0.08286 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633238 -19.282732 -19.282732 -2.4456667 -4.8392023 3.9596662 -6.457464 -19.282732 0 633300 -19.282762 -19.282762 0.020967842 0.12855537 0.068557247 -0.13420909 -19.282762 0 633400 -19.282763 -19.282763 0.18184317 0.12157574 0.23301486 0.1909389 -19.282763 0 633500 -19.282763 -19.282763 0.053883649 0.050533895 0.026274575 0.084842478 -19.282763 0 633600 -19.282764 -19.282764 -0.0080417155 -0.01068781 -0.0082536459 -0.0051836907 -19.282764 0 633700 -19.282764 -19.282764 -0.0096881745 -0.0024212717 -0.0034260981 -0.023217154 -19.282764 0 633800 -19.282764 -19.282764 -0.0021127698 -0.0010860551 -0.0034729997 -0.0017792546 -19.282764 0 633900 -19.282764 -19.282764 -2.8471026e-05 -0.00047974468 -0.00031170722 0.00070603883 -19.282764 0 634000 -19.282764 -19.282764 0.0010773581 0.0010849307 0.00077075605 0.0013763876 -19.282764 0 634100 -19.282764 -19.282764 0.00018879365 0.00048115094 0.00052271102 -0.00043748102 -19.282764 0 634200 -19.282764 -19.282764 -0.00036447488 -0.00025702257 -0.0001133121 -0.00072308996 -19.282764 0 634300 -19.282764 -19.282764 -6.6179465e-07 -5.5854367e-06 3.1713301e-06 4.2872272e-07 -19.282764 0 634305 -19.282764 -19.282764 -3.177796e-07 1.7884722e-06 5.4881509e-06 -8.2299619e-06 -19.282764 0 Loop time of 6.71448 on 1 procs for 1067 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2827323122 -19.2827636843 -19.2827636843 Force two-norm initial, final = 0.0381346 1.31052e-07 Force max component initial, final = 0.0271356 3.45843e-08 Final line search alpha, max atom move = 0.5 1.72922e-08 Iterations, force evaluations = 1067 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5024 | 6.5024 | 6.5024 | 0.0 | 96.84 Neigh | 0.0095613 | 0.0095613 | 0.0095613 | 0.0 | 0.14 Comm | 0.050312 | 0.050312 | 0.050312 | 0.0 | 0.75 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0012262 | 0.0012262 | 0.0012262 | 0.0 | 0.02 Other | | 0.1507 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634305 -19.279828 -19.279828 3.1161923 -6.1786092 5.6250669 9.9021191 -19.279828 0 634400 -19.2799 -19.2799 -0.48061214 -0.78594291 -0.31199172 -0.34390179 -19.2799 0 634500 -19.2799 -19.2799 0.002033993 -0.0067635791 -0.0029005505 0.015766109 -19.2799 0 634600 -19.2799 -19.2799 -0.0010644405 -0.0021927004 -0.0038509982 0.0028503772 -19.2799 0 634700 -19.2799 -19.2799 0.00065160184 0.00017981983 0.001336984 0.00043800173 -19.2799 0 634800 -19.2799 -19.2799 0.00022870414 0.00013625492 0.00030498823 0.00024486928 -19.2799 0 634900 -19.2799 -19.2799 4.9798933e-07 4.6209735e-07 4.4485438e-07 5.8701625e-07 -19.2799 0 635000 -19.2799 -19.2799 4.6756249e-09 -2.3818109e-09 2.7173738e-09 1.3691312e-08 -19.2799 0 635100 -19.2799 -19.2799 -5.9398696e-09 1.4633163e-08 -7.0949964e-08 3.8497192e-08 -19.2799 0 635128 -19.2799 -19.2799 1.4044842e-09 1.209141e-08 -1.8691726e-09 -6.008785e-09 -19.2799 0 Loop time of 5.22194 on 1 procs for 823 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.279827843 -19.2799003004 -19.2799003004 Force two-norm initial, final = 0.0550497 6.03515e-11 Force max component initial, final = 0.0416077 5.08194e-11 Final line search alpha, max atom move = 1 5.08194e-11 Iterations, force evaluations = 823 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0484 | 5.0484 | 5.0484 | 0.0 | 96.68 Neigh | 0.015347 | 0.015347 | 0.015347 | 0.0 | 0.29 Comm | 0.039726 | 0.039726 | 0.039726 | 0.0 | 0.76 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.00 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.02 Other | | 0.1174 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635128 -19.272983 -19.272983 7.9462766 -6.3533287 6.6985063 23.493652 -19.272983 0 635200 -19.273338 -19.273338 0.29447512 1.1537634 -1.8747782 1.6044402 -19.273338 0 635300 -19.273349 -19.273349 -0.074123204 -0.025711912 -0.11499986 -0.081657836 -19.273349 0 635400 -19.273349 -19.273349 0.0048779444 0.016598607 0.015997085 -0.017961859 -19.273349 0 635500 -19.273349 -19.273349 -0.0035110371 -0.008517935 -0.0094947529 0.0074795765 -19.273349 0 635600 -19.273349 -19.273349 -0.019706657 -0.029960976 -0.010866407 -0.018292588 -19.273349 0 635700 -19.273349 -19.273349 -0.0090808329 -0.012913005 0.0087637824 -0.023093277 -19.273349 0 635800 -19.273349 -19.273349 -0.001284232 -0.0021714071 -0.0016676208 -1.3668025e-05 -19.273349 0 635848 -19.273349 -19.273349 1.2242013e-06 7.5650983e-05 -8.5664808e-05 1.3686429e-05 -19.273349 0 Loop time of 4.59802 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2729827577 -19.2733493361 -19.2733493361 Force two-norm initial, final = 0.107768 6.75465e-07 Force max component initial, final = 0.0987268 3.60029e-07 Final line search alpha, max atom move = 0.5 1.80014e-07 Iterations, force evaluations = 720 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4258 | 4.4258 | 4.4258 | 0.0 | 96.25 Neigh | 0.031988 | 0.031988 | 0.031988 | 0.0 | 0.70 Comm | 0.036306 | 0.036306 | 0.036306 | 0.0 | 0.79 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.02 Other | | 0.103 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635848 -19.26418 -19.26418 10.725883 -6.2355395 6.9400481 31.473141 -19.26418 0 635900 -19.264783 -19.264783 -0.087316155 -0.19021001 0.056955753 -0.1286942 -19.264783 0 636000 -19.264807 -19.264807 0.016004296 0.028067586 0.0037106987 0.016234603 -19.264807 0 636100 -19.264807 -19.264807 -0.0014512397 -0.060748143 -0.014240249 0.070634674 -19.264807 0 636200 -19.264807 -19.264807 -0.0046580413 -0.0033127245 -0.0074758182 -0.0031855811 -19.264807 0 636297 -19.264807 -19.264807 0.00063353377 0.00044188161 0.00013946185 0.0013192578 -19.264807 0 Loop time of 2.74443 on 1 procs for 449 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.26417977 -19.2648074157 -19.2648074157 Force two-norm initial, final = 0.140276 5.89378e-06 Force max component initial, final = 0.13229 5.54479e-06 Final line search alpha, max atom move = 1 5.54479e-06 Iterations, force evaluations = 449 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.634 | 2.634 | 2.634 | 0.0 | 95.98 Neigh | 0.025801 | 0.025801 | 0.025801 | 0.0 | 0.94 Comm | 0.022455 | 0.022455 | 0.022455 | 0.0 | 0.82 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.02 Other | | 0.06156 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636297 -19.254993 -19.254993 11.610127 -5.8448687 6.5574334 34.117817 -19.254993 0 636300 -19.255043 -19.255043 6.2347456 4.0975166 2.6087021 11.998018 -19.255043 0 636400 -19.255709 -19.255709 0.0073603891 0.023859657 -0.053336204 0.051557714 -19.255709 0 636500 -19.255714 -19.255714 -0.1869401 -0.19171883 -0.0062361291 -0.36286534 -19.255714 0 636600 -19.255714 -19.255714 -0.050476276 -0.12403645 -0.04904346 0.02165108 -19.255714 0 636700 -19.255714 -19.255714 -0.0026205974 -0.0026448041 -0.002973981 -0.002243007 -19.255714 0 636800 -19.255714 -19.255714 8.909851e-05 3.5329112e-05 6.2993296e-05 0.00016897312 -19.255714 0 636900 -19.255714 -19.255714 9.3998315e-06 3.245236e-05 6.174256e-06 -1.0427121e-05 -19.255714 0 637000 -19.255714 -19.255714 1.5520047e-06 -2.9068853e-07 6.1892092e-08 4.8848105e-06 -19.255714 0 637039 -19.255714 -19.255714 -6.8840604e-08 1.1005452e-07 -2.8669756e-07 -2.9878775e-08 -19.255714 0 Loop time of 4.69157 on 1 procs for 742 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2549934736 -19.2557138541 -19.2557138541 Force two-norm initial, final = 0.150596 2.24123e-09 Force max component initial, final = 0.14345 1.20576e-09 Final line search alpha, max atom move = 1 1.20576e-09 Iterations, force evaluations = 742 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5249 | 4.5249 | 4.5249 | 0.0 | 96.45 Neigh | 0.02391 | 0.02391 | 0.02391 | 0.0 | 0.51 Comm | 0.036629 | 0.036629 | 0.036629 | 0.0 | 0.78 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.00 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.02 Other | | 0.1051 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637039 -19.246428 -19.246428 11.23188 -5.2090621 5.7422134 33.162489 -19.246428 0 637100 -19.247054 -19.247054 -1.6219349 0.058020564 -3.5512518 -1.3725733 -19.247054 0 637200 -19.247086 -19.247086 0.037517682 0.056680024 0.1178231 -0.061950082 -19.247086 0 637300 -19.247088 -19.247088 -0.010336187 -0.017820851 0.076670928 -0.089858638 -19.247088 0 637400 -19.247088 -19.247088 -0.00024278512 0.0048043872 -0.0078949837 0.0023622412 -19.247088 0 637500 -19.247088 -19.247088 -0.00040725182 -0.0028618843 0.0031407331 -0.0015006042 -19.247088 0 637600 -19.247088 -19.247088 -0.00067703702 -0.00046417583 -0.00074043371 -0.00082650153 -19.247088 0 637700 -19.247088 -19.247088 -0.00030600214 -0.00021618616 -0.00034866031 -0.00035315996 -19.247088 0 637745 -19.247088 -19.247088 -8.4060865e-07 -1.1848262e-06 -5.8228966e-07 -7.5471006e-07 -19.247088 0 Loop time of 4.47779 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2464281258 -19.2470880421 -19.2470880421 Force two-norm initial, final = 0.145561 2.02933e-07 Force max component initial, final = 0.139482 3.89456e-08 Final line search alpha, max atom move = 0.5 1.94728e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2934 | 4.2934 | 4.2934 | 0.0 | 95.88 Neigh | 0.048505 | 0.048505 | 0.048505 | 0.0 | 1.08 Comm | 0.036013 | 0.036013 | 0.036013 | 0.0 | 0.80 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.00 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.02 Other | | 0.09894 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637745 -19.23899 -19.23899 9.840424 -4.3481163 4.8296534 29.039735 -19.23899 0 637800 -19.239473 -19.239473 -0.28753782 -0.092239675 -0.40321682 -0.36715696 -19.239473 0 637900 -19.239502 -19.239502 -0.15889819 -0.23741527 -0.21107554 -0.02820375 -19.239502 0 638000 -19.239502 -19.239502 -0.039466723 -0.043720728 -0.073486842 -0.0011925986 -19.239502 0 638100 -19.239502 -19.239502 -0.20271686 -0.24584804 -0.20811214 -0.15419039 -19.239502 0 638200 -19.239502 -19.239502 -0.0031952425 -0.0011768505 -0.0052320173 -0.0031768596 -19.239502 0 638300 -19.239502 -19.239502 -0.0024628014 -0.0024036442 -0.0038014044 -0.0011833557 -19.239502 0 638400 -19.239502 -19.239502 -0.00015276794 -2.5566414e-05 -0.00021140129 -0.00022133613 -19.239502 0 638500 -19.239502 -19.239502 0.00034178655 0.00044741503 0.00023234728 0.00034559735 -19.239502 0 638600 -19.239502 -19.239502 0.00015987521 0.00015151642 0.00030414658 2.396264e-05 -19.239502 0 638700 -19.239502 -19.239502 -4.4449802e-07 8.9156754e-07 1.6236746e-07 -2.3874291e-06 -19.239502 0 638800 -19.239502 -19.239502 2.3809602e-06 2.3049617e-06 4.2048016e-06 6.331174e-07 -19.239502 0 638802 -19.239502 -19.239502 -1.878808e-09 -1.4560023e-09 -5.0484007e-09 8.6797897e-10 -19.239502 0 Loop time of 6.6178 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2389896603 -19.2395024101 -19.2395024101 Force two-norm initial, final = 0.127243 9.90531e-10 Force max component initial, final = 0.122183 2.23564e-10 Final line search alpha, max atom move = 0.5 1.11782e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3929 | 6.3929 | 6.3929 | 0.0 | 96.60 Neigh | 0.025663 | 0.025663 | 0.025663 | 0.0 | 0.39 Comm | 0.050472 | 0.050472 | 0.050472 | 0.0 | 0.76 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.0011783 | 0.0011783 | 0.0011783 | 0.0 | 0.02 Other | | 0.1473 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638802 -19.232928 -19.232928 8.1156976 -3.4315019 3.8206301 23.957965 -19.232928 0 638900 -19.233275 -19.233275 -0.012027364 0.73007613 -1.7567133 0.9905551 -19.233275 0 639000 -19.233277 -19.233277 0.066040631 -0.02503648 0.067298288 0.15586009 -19.233277 0 639100 -19.233277 -19.233277 0.027250433 -0.051252978 0.070421408 0.06258287 -19.233277 0 639200 -19.233278 -19.233278 -0.0043198681 -0.0073106345 -0.0057963108 0.00014734092 -19.233278 0 639282 -19.233278 -19.233278 -0.00026645548 -0.0011504475 0.00042940001 -7.831893e-05 -19.233278 0 Loop time of 3.04834 on 1 procs for 480 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.232927942 -19.2332775193 -19.2332775193 Force two-norm initial, final = 0.104775 5.22517e-06 Force max component initial, final = 0.100832 4.84341e-06 Final line search alpha, max atom move = 1 4.84341e-06 Iterations, force evaluations = 480 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9284 | 2.9284 | 2.9284 | 0.0 | 96.06 Neigh | 0.027447 | 0.027447 | 0.027447 | 0.0 | 0.90 Comm | 0.02411 | 0.02411 | 0.02411 | 0.0 | 0.79 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.02 Other | | 0.06778 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639282 -19.228352 -19.228352 6.1862689 -2.5890536 2.874675 18.273185 -19.228352 0 639300 -19.228524 -19.228524 0.21703529 0.19750323 0.35021356 0.10338909 -19.228524 0 639400 -19.228554 -19.228554 0.01643421 0.21100378 0.063946259 -0.22564741 -19.228554 0 639500 -19.228554 -19.228554 0.065919633 0.13903693 0.0087220944 0.049999874 -19.228554 0 639600 -19.228555 -19.228555 -0.020797448 0.020932025 0.044465846 -0.12779022 -19.228555 0 639700 -19.228555 -19.228555 -0.059948752 -0.06960475 -0.072616159 -0.037625348 -19.228555 0 639800 -19.228555 -19.228555 -0.026084773 -0.03486268 -0.025176537 -0.018215101 -19.228555 0 639900 -19.228555 -19.228555 -0.021829537 -0.022053726 -0.0078761583 -0.035558727 -19.228555 0 640000 -19.228555 -19.228555 0.040341807 0.026555648 0.023161592 0.07130818 -19.228555 0 640100 -19.228555 -19.228555 0.00029727903 9.9427582e-05 -0.00017386165 0.00096627115 -19.228555 0 640200 -19.228555 -19.228555 8.7079874e-06 -8.4929001e-06 1.6168753e-05 1.8448109e-05 -19.228555 0 640300 -19.228555 -19.228555 9.9782837e-07 -2.0220226e-06 5.0791725e-06 -6.3664811e-08 -19.228555 0 640349 -19.228555 -19.228555 8.4259022e-08 1.8713713e-07 1.4302976e-09 6.4209637e-08 -19.228555 0 Loop time of 6.6144 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2283519154 -19.2285551642 -19.2285551642 Force two-norm initial, final = 0.0798604 1.81088e-09 Force max component initial, final = 0.0769268 7.87998e-10 Final line search alpha, max atom move = 0.5 3.93999e-10 Iterations, force evaluations = 1067 2133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3897 | 6.3897 | 6.3897 | 0.0 | 96.60 Neigh | 0.02255 | 0.02255 | 0.02255 | 0.0 | 0.34 Comm | 0.051283 | 0.051283 | 0.051283 | 0.0 | 0.78 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.0011587 | 0.0011587 | 0.0011587 | 0.0 | 0.02 Other | | 0.1495 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640349 -19.225311 -19.225311 3.8818593 -1.9912211 1.7579712 11.878828 -19.225311 0 640400 -19.225397 -19.225397 -0.99452611 0.059828904 -1.8085443 -1.234863 -19.225397 0 640500 -19.2254 -19.2254 -0.0014771086 0.0033654597 -0.013114548 0.005317762 -19.2254 0 640600 -19.2254 -19.2254 0.037543571 0.019016877 0.030668003 0.062945834 -19.2254 0 640700 -19.2254 -19.2254 0.0012117191 0.0025546707 4.2236414e-05 0.0010382504 -19.2254 0 640800 -19.2254 -19.2254 -0.00016749264 1.2956598e-05 -0.00015676552 -0.00035866901 -19.2254 0 640900 -19.2254 -19.2254 -0.00054349572 -0.00046597419 -0.00058703459 -0.00057747839 -19.2254 0 641000 -19.2254 -19.2254 -0.00076358892 -0.0010602691 -0.00071716526 -0.00051333235 -19.2254 0 641100 -19.2254 -19.2254 0.00012962186 6.8536967e-05 6.9617938e-05 0.00025071067 -19.2254 0 641113 -19.2254 -19.2254 -8.2741832e-06 -2.0430721e-06 -1.4805542e-05 -7.9739356e-06 -19.2254 0 Loop time of 4.74157 on 1 procs for 764 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2253109799 -19.225400464 -19.225400464 Force two-norm initial, final = 0.0520734 1.88847e-07 Force max component initial, final = 0.0500179 6.23487e-08 Final line search alpha, max atom move = 1 6.23487e-08 Iterations, force evaluations = 764 1525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5698 | 4.5698 | 4.5698 | 0.0 | 96.38 Neigh | 0.026553 | 0.026553 | 0.026553 | 0.0 | 0.56 Comm | 0.037512 | 0.037512 | 0.037512 | 0.0 | 0.79 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.00 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.02 Other | | 0.1067 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641113 -19.223823 -19.223823 1.9451089 -0.8256644 0.8659488 5.7950422 -19.223823 0 641200 -19.223845 -19.223845 0.0068327565 0.17596091 -0.29804454 0.14258191 -19.223845 0 641300 -19.223845 -19.223845 -0.0080237267 -0.011610809 -0.015316349 0.002855978 -19.223845 0 641400 -19.223845 -19.223845 -0.0097374799 -0.030887658 0.00080312663 0.00087209143 -19.223845 0 641500 -19.223845 -19.223845 0.00010809177 0.00090684214 -0.0015077877 0.00092522084 -19.223845 0 641600 -19.223845 -19.223845 -0.00015413468 -3.7219796e-05 -0.0002438093 -0.00018137494 -19.223845 0 641699 -19.223845 -19.223845 -6.4107963e-06 -5.1101143e-05 0.00012432608 -9.2457328e-05 -19.223845 0 Loop time of 3.68754 on 1 procs for 586 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2238231845 -19.2238453223 -19.2238453223 Force two-norm initial, final = 0.025327 7.32932e-07 Force max component initial, final = 0.0244042 5.23598e-07 Final line search alpha, max atom move = 1 5.23598e-07 Iterations, force evaluations = 586 1171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5648 | 3.5648 | 3.5648 | 0.0 | 96.67 Neigh | 0.010645 | 0.010645 | 0.010645 | 0.0 | 0.29 Comm | 0.028195 | 0.028195 | 0.028195 | 0.0 | 0.76 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.02 Other | | 0.08308 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641699 -19.22388 -19.22388 -0.028388896 0.01059277 -0.011305839 -0.084453621 -19.22388 0 641700 -19.22388 -19.22388 0.013606273 0.022716274 0.015192937 0.0029096067 -19.22388 0 641800 -19.22388 -19.22388 -0.00035114701 0.0014814242 -0.0025360317 1.1664918e-06 -19.22388 0 641854 -19.22388 -19.22388 0.00019645998 0.00045654907 0.00018672043 -5.388956e-05 -19.22388 0 Loop time of 0.912782 on 1 procs for 155 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2238800491 -19.2238800525 -19.2238800525 Force two-norm initial, final = 0.000365135 2.13728e-06 Force max component initial, final = 0.000355678 1.92276e-06 Final line search alpha, max atom move = 1 1.92276e-06 Iterations, force evaluations = 155 309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88498 | 0.88498 | 0.88498 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069656 | 0.0069656 | 0.0069656 | 0.0 | 0.76 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Other | | 0.02064 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641854 -19.225487 -19.225487 -1.9905826 1.0120078 -0.91902485 -6.0647306 -19.225487 0 641900 -19.22551 -19.22551 0.08594852 0.20894678 0.02231552 0.026583263 -19.22551 0 642000 -19.22551 -19.22551 0.083525314 0.0047679059 0.14254361 0.10326442 -19.22551 0 642100 -19.225511 -19.225511 0.036522865 0.074020964 -0.0096831741 0.045230803 -19.225511 0 642200 -19.225511 -19.225511 0.034283327 0.055732213 -0.0014709452 0.048588714 -19.225511 0 642300 -19.225511 -19.225511 -0.0010347242 -0.0028628283 -0.0098085972 0.009567253 -19.225511 0 642400 -19.225511 -19.225511 -0.0029531919 -0.004968566 -0.0016902177 -0.0022007921 -19.225511 0 642500 -19.225511 -19.225511 -0.00013832212 0.002162246 -0.0017322985 -0.00084491384 -19.225511 0 642600 -19.225511 -19.225511 -0.00016636133 -0.0031501782 0.0026796468 -2.8552619e-05 -19.225511 0 642697 -19.225511 -19.225511 2.0029978e-05 2.3779262e-06 4.6610772e-05 1.1101237e-05 -19.225511 0 Loop time of 5.26454 on 1 procs for 843 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2254872386 -19.2255106486 -19.2255106486 Force two-norm initial, final = 0.0265693 2.39161e-07 Force max component initial, final = 0.0255417 1.96289e-07 Final line search alpha, max atom move = 1 1.96289e-07 Iterations, force evaluations = 843 1685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0941 | 5.0941 | 5.0941 | 0.0 | 96.76 Neigh | 0.010788 | 0.010788 | 0.010788 | 0.0 | 0.20 Comm | 0.040146 | 0.040146 | 0.040146 | 0.0 | 0.76 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.02 Other | | 0.1184 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642697 -19.228641 -19.228641 -3.7731632 1.9608548 -1.7277358 -11.552608 -19.228641 0 642700 -19.228647 -19.228647 1.0526677 -2.8036725 0.94577667 5.0158989 -19.228647 0 642800 -19.22873 -19.22873 -0.026498937 -0.0042533892 -0.044749615 -0.030493808 -19.22873 0 642900 -19.22873 -19.22873 0.02290392 0.024917026 0.026222896 0.017571837 -19.22873 0 643000 -19.22873 -19.22873 7.8126657e-05 0.00050688701 0.00057468658 -0.00084719362 -19.22873 0 643100 -19.22873 -19.22873 -1.057582e-05 5.8863368e-05 -0.00018245375 9.1862926e-05 -19.22873 0 643200 -19.22873 -19.22873 5.5055016e-06 -2.0366326e-05 1.9425129e-05 1.7457701e-05 -19.22873 0 643300 -19.22873 -19.22873 5.5411965e-05 9.8219407e-06 9.699679e-05 5.9417164e-05 -19.22873 0 643370 -19.22873 -19.22873 -1.326989e-05 -2.0682974e-05 6.9237347e-06 -2.6050431e-05 -19.22873 0 Loop time of 4.26256 on 1 procs for 673 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2286413686 -19.2287303576 -19.2287303576 Force two-norm initial, final = 0.0506535 1.47296e-07 Force max component initial, final = 0.0486504 1.09705e-07 Final line search alpha, max atom move = 1 1.09705e-07 Iterations, force evaluations = 673 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1205 | 4.1205 | 4.1205 | 0.0 | 96.67 Neigh | 0.013873 | 0.013873 | 0.013873 | 0.0 | 0.33 Comm | 0.03234 | 0.03234 | 0.03234 | 0.0 | 0.76 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.00 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.02 Other | | 0.09493 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643370 -19.233319 -19.233319 -5.6438973 2.3775964 -2.4821915 -16.827097 -19.233319 0 643400 -19.233496 -19.233496 -0.94011805 -1.0313597 -0.35684922 -1.4321453 -19.233496 0 643500 -19.23351 -19.23351 -0.038714732 -0.23520606 0.090548358 0.028513503 -19.23351 0 643600 -19.233511 -19.233511 0.057289704 0.13429963 0.039954735 -0.0023852533 -19.233511 0 643700 -19.233511 -19.233511 -0.082239598 0.0057253834 -0.071277748 -0.18116643 -19.233511 0 643800 -19.233512 -19.233512 -0.0054302478 0.0021092179 -0.02307015 0.0046701882 -19.233512 0 643900 -19.233512 -19.233512 0.0018414528 -0.0072420485 0.0066608804 0.0061055265 -19.233512 0 644000 -19.233512 -19.233512 -0.0056945361 -0.00029946984 -0.011497755 -0.005286383 -19.233512 0 644100 -19.233512 -19.233512 -0.0073141453 -0.0095557855 -0.0086342528 -0.0037523976 -19.233512 0 644200 -19.233512 -19.233512 3.5895971e-05 0.00025225398 0.00018851614 -0.0003330822 -19.233512 0 644300 -19.233512 -19.233512 1.3004284e-05 5.5675402e-06 6.9376709e-06 2.6507641e-05 -19.233512 0 644400 -19.233512 -19.233512 -8.3973614e-07 -1.0949919e-06 -1.1051624e-06 -3.1905402e-07 -19.233512 0 644500 -19.233512 -19.233512 -1.8636275e-08 1.0973908e-07 -1.6061778e-07 -5.0301245e-09 -19.233512 0 644513 -19.233512 -19.233512 5.9417821e-09 2.728685e-08 -9.2797706e-09 -1.8173277e-10 -19.233512 0 Loop time of 7.10978 on 1 procs for 1143 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2333185192 -19.233512398 -19.233512398 Force two-norm initial, final = 0.0734649 1.3586e-10 Force max component initial, final = 0.0708529 1.14869e-10 Final line search alpha, max atom move = 1 1.14869e-10 Iterations, force evaluations = 1143 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8727 | 6.8727 | 6.8727 | 0.0 | 96.67 Neigh | 0.023204 | 0.023204 | 0.023204 | 0.0 | 0.33 Comm | 0.05418 | 0.05418 | 0.05418 | 0.0 | 0.76 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.0012436 | 0.0012436 | 0.0012436 | 0.0 | 0.02 Other | | 0.1581 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644513 -19.23947 -19.23947 -7.2591507 3.2455237 -3.2745924 -21.748383 -19.23947 0 644600 -19.239793 -19.239793 -0.32564304 -0.094631526 -0.51901907 -0.36327852 -19.239793 0 644700 -19.239797 -19.239797 -0.12965078 -0.21075989 -0.030691305 -0.14750113 -19.239797 0 644800 -19.239798 -19.239798 -0.036620505 0.18254436 -0.2144852 -0.07792067 -19.239798 0 644900 -19.239799 -19.239799 -0.039510361 -0.044438316 -0.025614409 -0.048478359 -19.239799 0 645000 -19.239799 -19.239799 -0.01532579 -0.0084713743 -0.022775218 -0.014730777 -19.239799 0 645100 -19.239799 -19.239799 -5.5355781e-06 0.0004023665 0.00037636249 -0.00079533573 -19.239799 0 645200 -19.239799 -19.239799 0.00011135511 -0.00014082706 0.00011857681 0.00035631558 -19.239799 0 645219 -19.239799 -19.239799 -8.2542116e-07 2.5366799e-05 -3.4165573e-05 6.3225103e-06 -19.239799 0 Loop time of 4.52496 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.239470454 -19.2397990822 -19.2397990822 Force two-norm initial, final = 0.095077 1.27282e-06 Force max component initial, final = 0.0915563 3.05057e-07 Final line search alpha, max atom move = 0.5 1.52529e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.354 | 4.354 | 4.354 | 0.0 | 96.22 Neigh | 0.033886 | 0.033886 | 0.033886 | 0.0 | 0.75 Comm | 0.035478 | 0.035478 | 0.035478 | 0.0 | 0.78 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.00 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.02 Other | | 0.1007 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 38 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645219 -19.246959 -19.246959 -8.7832533 3.7951046 -4.2354096 -25.909455 -19.246959 0 645300 -19.24743 -19.24743 0.44164939 0.5276539 -0.4028512 1.2001455 -19.24743 0 645400 -19.247435 -19.247435 0.019144278 0.029554271 0.0018670427 0.026011519 -19.247435 0 645500 -19.247435 -19.247435 0.0026055378 0.0021506226 0.0032178798 0.0024481109 -19.247435 0 645600 -19.247435 -19.247435 -0.00029657078 -0.0028030837 0.0022465683 -0.00033319691 -19.247435 0 645700 -19.247435 -19.247435 3.3135657e-05 3.7042622e-05 4.3961247e-05 1.8403103e-05 -19.247435 0 645800 -19.247435 -19.247435 8.7533675e-07 1.5836728e-06 8.177294e-07 2.2460802e-07 -19.247435 0 645900 -19.247435 -19.247435 8.3251111e-09 6.8470075e-07 -9.7652906e-07 3.1680364e-07 -19.247435 0 645925 -19.247435 -19.247435 -6.8717459e-10 -9.5059736e-11 -4.1316264e-10 -1.5533014e-09 -19.247435 0 Loop time of 4.47013 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2469594672 -19.2474353271 -19.2474353271 Force two-norm initial, final = 0.113429 2.65389e-10 Force max component initial, final = 0.109046 5.9389e-11 Final line search alpha, max atom move = 0.5 2.96945e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2912 | 4.2912 | 4.2912 | 0.0 | 96.00 Neigh | 0.042936 | 0.042936 | 0.042936 | 0.0 | 0.96 Comm | 0.035931 | 0.035931 | 0.035931 | 0.0 | 0.80 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.02 Other | | 0.0991 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43538 ave 43538 max 43538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43538 Ave neighs/atom = 375.328 Neighbor list builds = 46 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645925 -19.255501 -19.255501 -9.7198448 4.5679869 -4.940179 -28.787342 -19.255501 0 646000 -19.256088 -19.256088 -0.3619099 -1.0598804 -0.26775392 0.24190465 -19.256088 0 646100 -19.256093 -19.256093 0.16138161 0.18475439 0.2036056 0.095784844 -19.256093 0 646200 -19.256094 -19.256094 0.38079077 0.54323997 0.2262241 0.37290825 -19.256094 0 646300 -19.2561 -19.2561 -0.14578189 -0.0018287506 0.061566836 -0.49708375 -19.2561 0 646400 -19.256102 -19.256102 -0.01680668 -0.071451713 0.011727644 0.0093040299 -19.256102 0 646500 -19.256103 -19.256103 -0.059928672 -0.12261596 -0.027086696 -0.030083361 -19.256103 0 646600 -19.256103 -19.256103 -0.017470878 -0.035739001 0.00033048797 -0.017004121 -19.256103 0 646700 -19.256103 -19.256103 0.00037742511 0.0010872516 -0.0020210878 0.0020661115 -19.256103 0 646800 -19.256103 -19.256103 0.00060529364 -0.00033320678 0.0020671891 8.1898553e-05 -19.256103 0 646900 -19.256103 -19.256103 -0.0015185857 -0.00068875706 -0.0023975033 -0.0014694968 -19.256103 0 646982 -19.256103 -19.256103 2.0075143e-07 4.6551092e-08 1.0462017e-06 -4.9049855e-07 -19.256103 0 Loop time of 6.68426 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2555011827 -19.2561025534 -19.2561025534 Force two-norm initial, final = 0.1264 6.14545e-07 Force max component initial, final = 0.12112 1.32431e-07 Final line search alpha, max atom move = 0.5 6.62156e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4344 | 6.4344 | 6.4344 | 0.0 | 96.26 Neigh | 0.045482 | 0.045482 | 0.045482 | 0.0 | 0.68 Comm | 0.053105 | 0.053105 | 0.053105 | 0.0 | 0.79 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0011368 | 0.0011368 | 0.0011368 | 0.0 | 0.02 Other | | 0.1499 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43514 ave 43514 max 43514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43514 Ave neighs/atom = 375.121 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646982 -19.264566 -19.264566 -10.114121 5.0336071 -5.623571 -29.752398 -19.264566 0 647000 -19.265134 -19.265134 1.4628633 1.5898219 3.9119925 -1.1132245 -19.265134 0 647100 -19.265213 -19.265213 -0.041209885 0.022469278 -0.084276353 -0.061822581 -19.265213 0 647200 -19.265218 -19.265218 0.17056027 0.40797552 0.15031457 -0.046609278 -19.265218 0 647300 -19.265219 -19.265219 -0.046689393 -0.10784981 -0.13119688 0.098978511 -19.265219 0 647400 -19.265219 -19.265219 -0.0058675604 0.012053996 -0.046174589 0.016517912 -19.265219 0 647500 -19.265219 -19.265219 -0.00067703837 -0.0017346245 0.00094119861 -0.0012376892 -19.265219 0 647600 -19.265219 -19.265219 -1.5015962e-05 3.0257293e-06 -2.8553604e-05 -1.952001e-05 -19.265219 0 647700 -19.265219 -19.265219 -4.7974443e-06 3.4130413e-06 8.030875e-06 -2.5836249e-05 -19.265219 0 647761 -19.265219 -19.265219 -3.7301656e-07 -4.0774565e-07 -5.3339737e-07 -1.7790667e-07 -19.265219 0 Loop time of 4.9571 on 1 procs for 779 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2645663964 -19.2652189101 -19.2652189101 Force two-norm initial, final = 0.131213 3.08755e-09 Force max component initial, final = 0.125138 2.24287e-09 Final line search alpha, max atom move = 1 2.24287e-09 Iterations, force evaluations = 779 1555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7367 | 4.7367 | 4.7367 | 0.0 | 95.55 Neigh | 0.067007 | 0.067007 | 0.067007 | 0.0 | 1.35 Comm | 0.041742 | 0.041742 | 0.041742 | 0.0 | 0.84 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.00 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.02 Other | | 0.1106 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43530 ave 43530 max 43530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43530 Ave neighs/atom = 375.259 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647761 -19.273177 -19.273177 -9.39562 5.4386609 -6.0148025 -27.610718 -19.273177 0 647800 -19.273712 -19.273712 0.068343445 -0.33913098 -0.36057301 0.90473432 -19.273712 0 647900 -19.273746 -19.273746 -0.047830508 -0.076433446 -0.055056675 -0.012001404 -19.273746 0 648000 -19.273746 -19.273746 0.039269094 0.1259823 0.045531415 -0.05370643 -19.273746 0 648100 -19.273747 -19.273747 -0.011389149 -0.0087938089 0.013822286 -0.039195924 -19.273747 0 648200 -19.273747 -19.273747 -0.0089966688 -0.0065139676 -0.011621017 -0.0088550213 -19.273747 0 648300 -19.273747 -19.273747 -4.1121101e-05 -0.00017154127 -2.8319249e-05 7.649722e-05 -19.273747 0 648400 -19.273747 -19.273747 2.8340438e-05 3.091839e-05 3.8262874e-05 1.584005e-05 -19.273747 0 648500 -19.273747 -19.273747 -2.3263123e-05 -1.2865743e-05 -3.2888881e-05 -2.4034745e-05 -19.273747 0 648569 -19.273747 -19.273747 5.1409565e-07 3.7900113e-08 -1.2090422e-06 2.7134291e-06 -19.273747 0 Loop time of 5.21169 on 1 procs for 808 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2731770998 -19.2737466845 -19.2737466845 Force two-norm initial, final = 0.122974 1.33891e-08 Force max component initial, final = 0.11609 1.14095e-08 Final line search alpha, max atom move = 1 1.14095e-08 Iterations, force evaluations = 808 1611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0156 | 5.0156 | 5.0156 | 0.0 | 96.24 Neigh | 0.036573 | 0.036573 | 0.036573 | 0.0 | 0.70 Comm | 0.041064 | 0.041064 | 0.041064 | 0.0 | 0.79 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.02 Other | | 0.1173 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43522 ave 43522 max 43522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43522 Ave neighs/atom = 375.19 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648569 -19.279888 -19.279888 -7.4458936 5.4995768 -6.2034442 -21.633813 -19.279888 0 648600 -19.280196 -19.280196 0.89532796 -0.38437983 2.6390439 0.43131978 -19.280196 0 648700 -19.280227 -19.280227 -0.55757617 -0.86088473 -0.3009601 -0.51088368 -19.280227 0 648800 -19.280227 -19.280227 0.0075122272 0.0022944365 -0.0018184461 0.022060691 -19.280227 0 648900 -19.280227 -19.280227 0.020473845 0.035414556 0.026602283 -0.00059530416 -19.280227 0 648943 -19.280227 -19.280227 0.0016241433 0.0019924854 0.0013823382 0.0014976063 -19.280227 0 Loop time of 2.32305 on 1 procs for 374 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2798877231 -19.2802269395 -19.2802269395 Force two-norm initial, final = 0.0988523 1.22179e-05 Force max component initial, final = 0.0909321 8.37143e-06 Final line search alpha, max atom move = 1 8.37143e-06 Iterations, force evaluations = 374 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2218 | 2.2218 | 2.2218 | 0.0 | 95.64 Neigh | 0.029524 | 0.029524 | 0.029524 | 0.0 | 1.27 Comm | 0.019436 | 0.019436 | 0.019436 | 0.0 | 0.84 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.02 Other | | 0.05181 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43552 ave 43552 max 43552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43552 Ave neighs/atom = 375.448 Neighbor list builds = 33 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648943 -19.282908 -19.282908 -3.0345675 5.5606774 -5.351665 -9.3127149 -19.282908 0 649000 -19.282973 -19.282973 0.012015111 -0.46141009 0.69211825 -0.19466283 -19.282973 0 649100 -19.282974 -19.282974 0.013797614 0.015325458 0.012576222 0.013491161 -19.282974 0 649200 -19.282974 -19.282974 0.014706358 0.040263135 -0.0046728661 0.0085288053 -19.282974 0 649300 -19.282974 -19.282974 0.039098551 0.088732606 0.017927758 0.010635289 -19.282974 0 649400 -19.282974 -19.282974 0.00046912165 0.0034619248 -0.00017396744 -0.0018805924 -19.282974 0 649500 -19.282974 -19.282974 0.0004077591 0.0013260554 0.00020641941 -0.00030919752 -19.282974 0 649600 -19.282974 -19.282974 0.00022549247 0.00023887954 0.00035081141 8.6786459e-05 -19.282974 0 649649 -19.282974 -19.282974 -4.3016256e-07 9.1205596e-07 -1.0593206e-06 -1.143223e-06 -19.282974 0 Loop time of 4.45018 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2829080254 -19.2829744069 -19.2829744069 Force two-norm initial, final = 0.0513831 4.69526e-07 Force max component initial, final = 0.0391344 7.97885e-08 Final line search alpha, max atom move = 0.5 3.98942e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3093 | 4.3093 | 4.3093 | 0.0 | 96.84 Neigh | 0.0078027 | 0.0078027 | 0.0078027 | 0.0 | 0.18 Comm | 0.033106 | 0.033106 | 0.033106 | 0.0 | 0.74 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.02 Other | | 0.09899 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43496 ave 43496 max 43496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43496 Ave neighs/atom = 374.966 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649649 -19.280769 -19.280769 2.7026608 5.0906359 -4.1656422 7.1829889 -19.280769 0 649700 -19.280802 -19.280802 0.41289528 0.56877865 0.023820545 0.64608663 -19.280802 0 649800 -19.280804 -19.280804 0.10811684 0.213007 -0.098227711 0.20957122 -19.280804 0 649900 -19.280805 -19.280805 0.034579779 0.14379513 0.13167851 -0.1717343 -19.280805 0 650000 -19.280805 -19.280805 -0.031895052 -0.046936617 -0.01763027 -0.031118268 -19.280805 0 650100 -19.280806 -19.280806 -0.0072401052 -0.032930601 -0.009818652 0.021028937 -19.280806 0 650200 -19.280806 -19.280806 0.0024791352 0.0031709678 0.0054264089 -0.001159971 -19.280806 0 650300 -19.280806 -19.280806 -0.0078042268 -0.0054670309 -0.016843813 -0.0011018365 -19.280806 0 650400 -19.280806 -19.280806 4.3159123e-05 0.000535973 4.1093972e-05 -0.00044758961 -19.280806 0 650455 -19.280806 -19.280806 0.00011366145 0.00016210958 0.00010745879 7.1415976e-05 -19.280806 0 Loop time of 5.05169 on 1 procs for 806 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2807693458 -19.2808055502 -19.2808055502 Force two-norm initial, final = 0.0413247 9.94222e-07 Force max component initial, final = 0.030182 6.81165e-07 Final line search alpha, max atom move = 1 6.81165e-07 Iterations, force evaluations = 806 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8952 | 4.8952 | 4.8952 | 0.0 | 96.90 Neigh | 0.0056608 | 0.0056608 | 0.0056608 | 0.0 | 0.11 Comm | 0.037789 | 0.037789 | 0.037789 | 0.0 | 0.75 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.00 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.02 Other | | 0.112 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43488 ave 43488 max 43488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43488 Ave neighs/atom = 374.897 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650455 -19.273363 -19.273363 8.7201564 3.7881797 -2.4464307 24.81872 -19.273363 0 650500 -19.273746 -19.273746 1.0603624 1.5283612 -2.7784302 4.4311562 -19.273746 0 650600 -19.273766 -19.273766 0.00056588937 0.0094974854 -0.015965581 0.0081657638 -19.273766 0 650700 -19.273766 -19.273766 -0.013589801 -0.0043062926 -0.029320003 -0.007143108 -19.273766 0 650800 -19.273766 -19.273766 -0.0055783979 0.011853169 -0.011837166 -0.016751197 -19.273766 0 650900 -19.273766 -19.273766 -0.0024253016 0.0094007524 0.0022406943 -0.018917352 -19.273766 0 651000 -19.273766 -19.273766 0.00064511168 0.00010616992 -7.9387175e-05 0.0019085523 -19.273766 0 651100 -19.273766 -19.273766 -1.5258375e-05 -2.6763332e-05 1.4171222e-06 -2.0428914e-05 -19.273766 0 651161 -19.273766 -19.273766 -2.5991455e-09 -2.6154513e-08 -7.6066586e-08 9.4423662e-08 -19.273766 0 Loop time of 4.4411 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2733627551 -19.2737662526 -19.2737662526 Force two-norm initial, final = 0.107887 1.84971e-08 Force max component initial, final = 0.104293 4.20551e-09 Final line search alpha, max atom move = 0.5 2.10276e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2658 | 4.2658 | 4.2658 | 0.0 | 96.05 Neigh | 0.040497 | 0.040497 | 0.040497 | 0.0 | 0.91 Comm | 0.035402 | 0.035402 | 0.035402 | 0.0 | 0.80 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.02 Other | | 0.09848 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651161 -19.262138 -19.262138 13.746839 2.3021773 -0.80355087 39.741891 -19.262138 0 651200 -19.263047 -19.263047 0.31588197 -0.010750613 -0.84064931 1.7990458 -19.263047 0 651300 -19.263112 -19.263112 0.073249766 0.015856702 -0.61735128 0.82124388 -19.263112 0 651400 -19.263113 -19.263113 0.11683277 0.086299636 0.11859353 0.14560515 -19.263113 0 651500 -19.263113 -19.263113 0.0046840339 0.015134706 0.0082332735 -0.0093158782 -19.263113 0 651600 -19.263113 -19.263113 -0.0015815557 -0.0026129563 0.00084077483 -0.0029724855 -19.263113 0 651700 -19.263113 -19.263113 0.00014435242 0.0001673996 0.00016536288 0.00010029477 -19.263113 0 651800 -19.263113 -19.263113 6.1099985e-08 1.0519559e-07 -8.7824272e-07 9.5634709e-07 -19.263113 0 651871 -19.263113 -19.263113 -3.4415944e-09 -4.9088764e-09 1.2096132e-08 -1.7512038e-08 -19.263113 0 Loop time of 4.52164 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2621380539 -19.2631128941 -19.2631128941 Force two-norm initial, final = 0.170348 2.24383e-09 Force max component initial, final = 0.167044 6.072e-10 Final line search alpha, max atom move = 0.5 3.036e-10 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3388 | 4.3388 | 4.3388 | 0.0 | 95.96 Neigh | 0.045503 | 0.045503 | 0.045503 | 0.0 | 1.01 Comm | 0.0362 | 0.0362 | 0.0362 | 0.0 | 0.80 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.02 Other | | 0.1002 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43514 ave 43514 max 43514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43514 Ave neighs/atom = 375.121 Neighbor list builds = 52 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651871 -19.2492 -19.2492 16.354534 0.24911097 0.5074815 48.30701 -19.2492 0 651900 -19.250482 -19.250482 -0.58670984 0.60667068 -1.00494 -1.3618602 -19.250482 0 652000 -19.250578 -19.250578 0.22902266 -0.060150548 0.11357405 0.63364448 -19.250578 0 652100 -19.250593 -19.250593 -0.046978471 -0.14584198 -0.27617064 0.2810772 -19.250593 0 652200 -19.250594 -19.250594 -0.069095666 -0.26862585 0.15847847 -0.097139619 -19.250594 0 652300 -19.250595 -19.250595 0.0033407279 0.05248144 -0.00257156 -0.039887696 -19.250595 0 652400 -19.250595 -19.250595 -0.0062594053 -0.013243334 -0.0045782618 -0.00095662006 -19.250595 0 652500 -19.250595 -19.250595 -0.0027934268 -0.00077605905 0.0011252073 -0.0087294286 -19.250595 0 652600 -19.250595 -19.250595 -0.0012719911 -0.00018054815 0.0010497393 -0.0046851645 -19.250595 0 652700 -19.250595 -19.250595 0.0020702814 0.0054256406 -0.0013693734 0.002154577 -19.250595 0 652800 -19.250595 -19.250595 -0.0016792224 -0.0031688205 0.00051978696 -0.0023886337 -19.250595 0 652900 -19.250595 -19.250595 -0.00016906689 -0.001254733 -0.00020427601 0.0009518083 -19.250595 0 653000 -19.250595 -19.250595 -0.00014616645 -7.9944658e-05 -0.00027244682 -8.6107884e-05 -19.250595 0 653100 -19.250595 -19.250595 -1.373986e-06 -1.4946985e-06 -5.8509721e-06 3.2237126e-06 -19.250595 0 653165 -19.250595 -19.250595 -2.359889e-07 2.338649e-07 -1.0217294e-06 7.9897796e-08 -19.250595 0 Loop time of 8.1781 on 1 procs for 1294 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2492001226 -19.250594588 -19.250594588 Force two-norm initial, final = 0.206751 5.54333e-09 Force max component initial, final = 0.203125 4.29812e-09 Final line search alpha, max atom move = 0.5 2.14906e-09 Iterations, force evaluations = 1294 2587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8642 | 7.8642 | 7.8642 | 0.0 | 96.16 Neigh | 0.062764 | 0.062764 | 0.062764 | 0.0 | 0.77 Comm | 0.065882 | 0.065882 | 0.065882 | 0.0 | 0.81 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.00 Modify | 0.001436 | 0.001436 | 0.001436 | 0.0 | 0.02 Other | | 0.1834 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653165 -19.236195 -19.236195 17.107304 -1.1894301 1.1752816 51.336061 -19.236195 0 653200 -19.237624 -19.237624 -5.113228 -12.313038 -1.6496236 -1.3770223 -19.237624 0 653300 -19.237719 -19.237719 -0.21846371 -0.65148523 -0.66076091 0.65685501 -19.237719 0 653400 -19.237721 -19.237721 -0.07927972 -0.18153578 -0.11612507 0.059821694 -19.237721 0 653500 -19.237721 -19.237721 0.095587707 0.048024629 0.070836227 0.16790227 -19.237721 0 653600 -19.237721 -19.237721 0.00011421623 -0.0016681786 0.0086964094 -0.0066855821 -19.237721 0 653700 -19.237721 -19.237721 0.0017987229 0.0029615384 0.0073303888 -0.0048957585 -19.237721 0 653800 -19.237721 -19.237721 0.00014020066 0.00072221006 0.00043726669 -0.00073887476 -19.237721 0 653871 -19.237721 -19.237721 -1.1320011e-08 -7.4885471e-07 -3.0704819e-07 1.0219429e-06 -19.237721 0 Loop time of 4.49443 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2361947028 -19.2377209527 -19.2377209527 Force two-norm initial, final = 0.219813 7.6544e-08 Force max component initial, final = 0.215966 1.43312e-08 Final line search alpha, max atom move = 0.5 7.16558e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3045 | 4.3045 | 4.3045 | 0.0 | 95.77 Neigh | 0.05149 | 0.05149 | 0.05149 | 0.0 | 1.15 Comm | 0.037122 | 0.037122 | 0.037122 | 0.0 | 0.83 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.00 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.02 Other | | 0.1003 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653871 -19.224045 -19.224045 16.539624 -2.0470425 1.4876874 50.178227 -19.224045 0 653900 -19.225324 -19.225324 -0.42608193 2.4774786 1.9840062 -5.7397306 -19.225324 0 654000 -19.225469 -19.225469 -0.17543785 -0.24575259 -0.33789055 0.057329588 -19.225469 0 654100 -19.225473 -19.225473 -0.078420846 -0.130983 -0.076227883 -0.028051651 -19.225473 0 654200 -19.225473 -19.225473 0.00086117264 0.0039845937 -0.017211295 0.015810219 -19.225473 0 654300 -19.225473 -19.225473 -0.026710447 -0.029901075 -0.016145097 -0.034085169 -19.225473 0 654400 -19.225473 -19.225473 0.017948376 0.026331238 0.022660153 0.0048537383 -19.225473 0 654500 -19.225473 -19.225473 0.0010854682 -0.012235735 0.0099497578 0.0055423817 -19.225473 0 654600 -19.225473 -19.225473 9.752757e-05 0.00031315406 4.1069501e-05 -6.1640846e-05 -19.225473 0 654700 -19.225473 -19.225473 0.00010909134 -2.5165388e-05 0.00016802652 0.00018441289 -19.225473 0 654800 -19.225473 -19.225473 6.8852192e-08 3.046465e-07 3.7384451e-07 -4.7193443e-07 -19.225473 0 654900 -19.225473 -19.225473 1.4131195e-08 4.3821515e-08 -2.6128835e-08 2.4700904e-08 -19.225473 0 655000 -19.225473 -19.225473 2.0598423e-09 2.4329737e-09 2.2900318e-09 1.4565214e-09 -19.225473 0 655100 -19.225473 -19.225473 1.9342459e-10 3.9631139e-10 -3.2132318e-10 5.0528556e-10 -19.225473 0 655121 -19.225473 -19.225473 2.9810376e-10 1.0288061e-10 6.9701439e-10 9.4416288e-11 -19.225473 0 Loop time of 7.77829 on 1 procs for 1250 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2240446188 -19.2254732985 -19.2254732985 Force two-norm initial, final = 0.214996 3.16343e-12 Force max component initial, final = 0.211203 2.9351e-12 Final line search alpha, max atom move = 1 2.9351e-12 Iterations, force evaluations = 1250 2497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4714 | 7.4714 | 7.4714 | 0.0 | 96.05 Neigh | 0.068595 | 0.068595 | 0.068595 | 0.0 | 0.88 Comm | 0.062884 | 0.062884 | 0.062884 | 0.0 | 0.81 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.0013723 | 0.0013723 | 0.0013723 | 0.0 | 0.02 Other | | 0.1738 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 78 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655121 -19.221415 -19.221415 4.991119 1.1714834 -1.4606304 15.262504 -19.221415 0 655200 -19.221557 -19.221557 0.053819351 0.046463788 0.034434381 0.080559883 -19.221557 0 655300 -19.221559 -19.221559 0.059896978 0.027483297 0.0797179 0.072489738 -19.221559 0 655400 -19.221559 -19.221559 -0.010181469 -0.051136587 0.0018928922 0.018699288 -19.221559 0 655500 -19.221559 -19.221559 -0.0033676892 -0.0043277647 0.00062827125 -0.006403574 -19.221559 0 655600 -19.221559 -19.221559 0.0012178784 0.0016822272 0.0016928502 0.00027855801 -19.221559 0 655700 -19.221559 -19.221559 -4.4095346e-05 -0.00051638158 -0.001359595 0.0017436905 -19.221559 0 655800 -19.221559 -19.221559 -0.0013676415 -0.00046179216 -0.0011607231 -0.0024804093 -19.221559 0 655841 -19.221559 -19.221559 -6.9735369e-06 -3.4695204e-05 7.5433872e-07 1.3020255e-05 -19.221559 0 Loop time of 4.61103 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.221414643 -19.2215591543 -19.2215591543 Force two-norm initial, final = 0.065794 1.49779e-06 Force max component initial, final = 0.0642736 3.25482e-07 Final line search alpha, max atom move = 0.5 1.62741e-07 Iterations, force evaluations = 720 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4516 | 4.4516 | 4.4516 | 0.0 | 96.54 Neigh | 0.019438 | 0.019438 | 0.019438 | 0.0 | 0.42 Comm | 0.035426 | 0.035426 | 0.035426 | 0.0 | 0.77 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.00 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.02 Other | | 0.1035 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655841 -19.209251 -19.209251 15.404684 -2.1771283 1.1435738 47.247607 -19.209251 0 655900 -19.210414 -19.210414 -1.1912541 -1.6865466 -0.43380138 -1.4534143 -19.210414 0 656000 -19.210481 -19.210481 -0.073323538 0.10721091 -0.070079913 -0.25710161 -19.210481 0 656100 -19.210482 -19.210482 -0.19666813 -0.33167454 -0.034372551 -0.22395728 -19.210482 0 656200 -19.210483 -19.210483 0.047760951 0.072060786 0.036123869 0.035098199 -19.210483 0 656300 -19.210483 -19.210483 0.016570368 0.032677285 0.0086579179 0.0083759 -19.210483 0 656400 -19.210483 -19.210483 0.011560226 0.039682639 -0.036395246 0.031393286 -19.210483 0 656500 -19.210483 -19.210483 0.0052113404 0.0023916949 0.0013882128 0.011854114 -19.210483 0 656600 -19.210483 -19.210483 0.0035749432 0.00023819703 0.0038939702 0.0065926623 -19.210483 0 656700 -19.210483 -19.210483 9.2087515e-05 -9.0574916e-05 7.4420221e-05 0.00029241724 -19.210483 0 656791 -19.210483 -19.210483 1.0426558e-06 1.7914723e-08 9.9218832e-07 2.1178643e-06 -19.210483 0 Loop time of 6.01581 on 1 procs for 950 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2092505628 -19.2104829693 -19.2104829693 Force two-norm initial, final = 0.20241 1.09221e-08 Force max component initial, final = 0.199004 8.92011e-09 Final line search alpha, max atom move = 1 8.92011e-09 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7854 | 5.7854 | 5.7854 | 0.0 | 96.17 Neigh | 0.045784 | 0.045784 | 0.045784 | 0.0 | 0.76 Comm | 0.048018 | 0.048018 | 0.048018 | 0.0 | 0.80 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.00 Modify | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 0.02 Other | | 0.1353 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656791 -19.200015 -19.200015 13.088248 -2.6375548 1.1651107 40.737188 -19.200015 0 656800 -19.200658 -19.200658 0.96396361 2.5854075 3.0461847 -2.7397014 -19.200658 0 656900 -19.200944 -19.200944 -1.4554399 -2.9867951 -1.259417 -0.12010759 -19.200944 0 657000 -19.20095 -19.20095 0.026368273 0.051789069 0.047376869 -0.020061119 -19.20095 0 657100 -19.20095 -19.20095 -0.17899461 -0.19316797 -0.18924447 -0.15457137 -19.20095 0 657200 -19.20095 -19.20095 0.00013011447 0.015876565 -0.033097328 0.017611107 -19.20095 0 657300 -19.20095 -19.20095 0.00029139906 0.0021148672 0.0015408374 -0.0027815075 -19.20095 0 657400 -19.20095 -19.20095 -0.00018917403 -9.6190877e-05 -0.00018842949 -0.00028290172 -19.20095 0 657500 -19.20095 -19.20095 2.489393e-05 -8.5796431e-06 0.000127911 -4.4649567e-05 -19.20095 0 657600 -19.20095 -19.20095 1.852143e-05 3.3474067e-05 1.8537685e-05 3.5525379e-06 -19.20095 0 657700 -19.20095 -19.20095 6.3218014e-09 1.4796359e-08 1.9056648e-09 2.2633801e-09 -19.20095 0 657748 -19.20095 -19.20095 -1.3345951e-10 -2.8145937e-10 2.9304962e-11 -1.4822412e-10 -19.20095 0 Loop time of 5.95835 on 1 procs for 957 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2000153895 -19.2009498555 -19.2009498555 Force two-norm initial, final = 0.174788 3.70268e-12 Force max component initial, final = 0.171668 1.18667e-12 Final line search alpha, max atom move = 0.5 5.93337e-13 Iterations, force evaluations = 957 1911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7301 | 5.7301 | 5.7301 | 0.0 | 96.17 Neigh | 0.04795 | 0.04795 | 0.04795 | 0.0 | 0.80 Comm | 0.047221 | 0.047221 | 0.047221 | 0.0 | 0.79 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 0.02 Other | | 0.1319 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657748 -19.192325 -19.192325 10.805721 -2.6835524 0.87034431 34.230372 -19.192325 0 657800 -19.19296 -19.19296 -1.4317545 -1.0715251 -3.2906697 0.06693136 -19.19296 0 657900 -19.192991 -19.192991 0.0095714522 0.049686185 0.27459674 -0.29556857 -19.192991 0 658000 -19.192991 -19.192991 5.533952e-05 -0.0015405396 0.0013669733 0.00033958488 -19.192991 0 658100 -19.192991 -19.192991 -7.094204e-05 -2.5087206e-06 -0.00021670223 6.3848307e-06 -19.192991 0 658108 -19.192991 -19.192991 -9.3057367e-08 -3.5272439e-05 -1.0357627e-05 4.5350894e-05 -19.192991 0 Loop time of 2.23493 on 1 procs for 360 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1923251015 -19.1929910379 -19.1929910379 Force two-norm initial, final = 0.147016 3.75562e-07 Force max component initial, final = 0.144312 1.91194e-07 Final line search alpha, max atom move = 0.5 9.55968e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1189 | 2.1189 | 2.1189 | 0.0 | 94.81 Neigh | 0.046869 | 0.046869 | 0.046869 | 0.0 | 2.10 Comm | 0.019527 | 0.019527 | 0.019527 | 0.0 | 0.87 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.02 Other | | 0.04912 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658108 -19.186147 -19.186147 8.5407351 -2.5567156 0.68778536 27.491136 -19.186147 0 658200 -19.186578 -19.186578 -0.20232651 -0.067170843 0.021824402 -0.56163308 -19.186578 0 658300 -19.186581 -19.186581 -0.012007776 -0.16113544 -0.038607529 0.16371964 -19.186581 0 658400 -19.186581 -19.186581 0.19688086 0.34894803 0.081602575 0.16009197 -19.186581 0 658500 -19.186584 -19.186584 9.2237789e-05 -0.019740771 0.0083676208 0.011649864 -19.186584 0 658600 -19.186584 -19.186584 -8.877609e-05 -0.00011557426 0.00039170387 -0.00054245788 -19.186584 0 658700 -19.186584 -19.186584 -2.7940818e-05 5.3015649e-05 -0.00011990952 -1.6928586e-05 -19.186584 0 658718 -19.186584 -19.186584 1.4868457e-06 -9.3236549e-06 6.5508194e-06 7.2333727e-06 -19.186584 0 Loop time of 3.89192 on 1 procs for 610 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1861468318 -19.18658439 -19.18658439 Force two-norm initial, final = 0.118244 1.24869e-07 Force max component initial, final = 0.115944 3.93359e-08 Final line search alpha, max atom move = 1 3.93359e-08 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7449 | 3.7449 | 3.7449 | 0.0 | 96.22 Neigh | 0.029013 | 0.029013 | 0.029013 | 0.0 | 0.75 Comm | 0.030888 | 0.030888 | 0.030888 | 0.0 | 0.79 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.02 Other | | 0.08631 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658718 -19.181421 -19.181421 6.6452615 -1.940498 0.69182295 21.18446 -19.181421 0 658800 -19.181681 -19.181681 0.092673871 0.13245277 0.14614082 -0.00057197114 -19.181681 0 658900 -19.181682 -19.181682 0.085023901 0.1267271 0.10712026 0.021224353 -19.181682 0 659000 -19.181682 -19.181682 -0.034500855 -0.0042083969 -0.11675071 0.017456538 -19.181682 0 659100 -19.181683 -19.181683 -0.015498714 -0.035702087 0.085178019 -0.095972075 -19.181683 0 659200 -19.181683 -19.181683 -0.02997106 -0.011810349 -0.048070872 -0.030031959 -19.181683 0 659300 -19.181683 -19.181683 0.0075216257 -0.018632025 0.019313303 0.021883599 -19.181683 0 659400 -19.181683 -19.181683 -0.0010274684 0.00037721575 -0.0015603882 -0.0018992327 -19.181683 0 659500 -19.181683 -19.181683 0.00016978811 7.224997e-05 0.00054684077 -0.0001097264 -19.181683 0 659600 -19.181683 -19.181683 -1.6172549e-05 9.1756532e-07 -7.5868471e-05 2.6433257e-05 -19.181683 0 659700 -19.181683 -19.181683 -3.746969e-06 -6.5619734e-06 -1.7051498e-06 -2.9737838e-06 -19.181683 0 659767 -19.181683 -19.181683 4.4926783e-07 3.1105908e-06 1.4636955e-06 -3.2264827e-06 -19.181683 0 Loop time of 6.58448 on 1 procs for 1049 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1814212905 -19.181682675 -19.181682675 Force two-norm initial, final = 0.091121 1.99335e-08 Force max component initial, final = 0.0893728 1.36119e-08 Final line search alpha, max atom move = 1 1.36119e-08 Iterations, force evaluations = 1049 2095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3684 | 6.3684 | 6.3684 | 0.0 | 96.72 Neigh | 0.017709 | 0.017709 | 0.017709 | 0.0 | 0.27 Comm | 0.049662 | 0.049662 | 0.049662 | 0.0 | 0.75 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.0011835 | 0.0011835 | 0.0011835 | 0.0 | 0.02 Other | | 0.1473 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659767 -19.178102 -19.178102 4.6442752 -1.4004947 0.43889111 14.894429 -19.178102 0 659800 -19.178222 -19.178222 0.77887946 -1.2366183 1.7182652 1.8549914 -19.178222 0 659900 -19.178232 -19.178232 -0.31890803 -0.51020639 -0.28138787 -0.16512983 -19.178232 0 660000 -19.178232 -19.178232 0.057862497 0.067610522 0.053212953 0.052764015 -19.178232 0 660100 -19.178233 -19.178233 -0.09809067 -0.083965761 -0.13202021 -0.078286041 -19.178233 0 660200 -19.178233 -19.178233 0.0032073462 0.0034590988 0.005638513 0.00052442688 -19.178233 0 660300 -19.178233 -19.178233 0.002793805 0.0019312029 -0.0026656989 0.0091159111 -19.178233 0 660400 -19.178233 -19.178233 0.0026249265 0.0040286434 0.0075991322 -0.0037529962 -19.178233 0 660500 -19.178233 -19.178233 -0.0003216632 -0.0012672949 -0.00073581443 0.0010381197 -19.178233 0 660600 -19.178233 -19.178233 0.00011246359 9.6587884e-05 7.9891639e-05 0.00016091125 -19.178233 0 660700 -19.178233 -19.178233 2.3263517e-05 6.6098953e-05 4.5472461e-05 -4.1780862e-05 -19.178233 0 660714 -19.178233 -19.178233 0.00012433767 -8.5140789e-07 6.2473955e-05 0.00031139045 -19.178233 0 Loop time of 5.87995 on 1 procs for 947 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1781021177 -19.1782329494 -19.1782329494 Force two-norm initial, final = 0.0640749 1.3493e-06 Force max component initial, final = 0.0628518 1.31402e-06 Final line search alpha, max atom move = 1 1.31402e-06 Iterations, force evaluations = 947 1893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6797 | 5.6797 | 5.6797 | 0.0 | 96.59 Neigh | 0.019661 | 0.019661 | 0.019661 | 0.0 | 0.33 Comm | 0.046105 | 0.046105 | 0.046105 | 0.0 | 0.78 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.02 Other | | 0.1332 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660714 -19.17614 -19.17614 2.7269171 -0.8437902 0.22316681 8.8013748 -19.17614 0 660800 -19.176187 -19.176187 0.026844508 0.018257566 0.041097756 0.021178202 -19.176187 0 660900 -19.176187 -19.176187 0.040681052 0.041861191 0.045385665 0.034796298 -19.176187 0 661000 -19.176187 -19.176187 -0.00014222467 0.0001794989 0.00029507682 -0.00090124975 -19.176187 0 661100 -19.176187 -19.176187 -0.00042168343 -0.00085637149 -0.00053583741 0.00012715859 -19.176187 0 661200 -19.176187 -19.176187 -0.00061339796 -0.00061347178 -0.00063960514 -0.00058711697 -19.176187 0 661300 -19.176187 -19.176187 -0.00044483518 1.3377937e-06 -0.0002731498 -0.0010626935 -19.176187 0 661385 -19.176187 -19.176187 -0.00010168332 -6.2679115e-05 -1.5462883e-06 -0.00024082455 -19.176187 0 Loop time of 4.28253 on 1 procs for 671 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1761404562 -19.1761866117 -19.1761866117 Force two-norm initial, final = 0.0378624 1.10424e-06 Force max component initial, final = 0.0371467 1.01642e-06 Final line search alpha, max atom move = 1 1.01642e-06 Iterations, force evaluations = 671 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1418 | 4.1418 | 4.1418 | 0.0 | 96.71 Neigh | 0.010261 | 0.010261 | 0.010261 | 0.0 | 0.24 Comm | 0.032815 | 0.032815 | 0.032815 | 0.0 | 0.77 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.02 Other | | 0.09666 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661385 -19.175526 -19.175526 0.9836194 -0.2125578 0.29143452 2.8719815 -19.175526 0 661400 -19.17553 -19.17553 0.09555507 -0.01601168 0.12884134 0.17383556 -19.17553 0 661500 -19.175531 -19.175531 0.015913969 -0.0032631639 0.036459616 0.014545454 -19.175531 0 661600 -19.175531 -19.175531 0.034390981 0.031631998 0.068327199 0.0032137461 -19.175531 0 661700 -19.175531 -19.175531 0.0022497672 -0.0090577604 0.0026910788 0.013115983 -19.175531 0 661800 -19.175531 -19.175531 0.0005410368 -0.0013397798 3.3330431e-05 0.0029295598 -19.175531 0 661900 -19.175531 -19.175531 4.0050848e-05 0.00014497184 -0.00017389611 0.00014907682 -19.175531 0 661919 -19.175531 -19.175531 -0.00026145071 -0.00026247869 -0.00028679119 -0.00023508225 -19.175531 0 Loop time of 3.34182 on 1 procs for 534 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.175526117 -19.1755310776 -19.1755310776 Force two-norm initial, final = 0.0123882 2.42843e-06 Force max component initial, final = 0.0121226 1.21058e-06 Final line search alpha, max atom move = 1 1.21058e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.235 | 3.235 | 3.235 | 0.0 | 96.80 Neigh | 0.0047472 | 0.0047472 | 0.0047472 | 0.0 | 0.14 Comm | 0.025548 | 0.025548 | 0.025548 | 0.0 | 0.76 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.02 Other | | 0.07572 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661919 -19.176244 -19.176244 -0.88722494 0.35064832 -0.089659534 -2.9226636 -19.176244 0 662000 -19.176249 -19.176249 -0.03222477 -0.24215835 0.040536816 0.10494723 -19.176249 0 662100 -19.176249 -19.176249 0.10863357 0.069386955 0.1704023 0.086111453 -19.176249 0 662200 -19.176249 -19.176249 -0.020814429 -0.027319297 -0.015819162 -0.019304827 -19.176249 0 662300 -19.176249 -19.176249 0.03847292 0.034643053 0.051372695 0.029403011 -19.176249 0 662400 -19.176249 -19.176249 -0.00032415833 0.00093509484 -0.0009942995 -0.00091327034 -19.176249 0 662500 -19.176249 -19.176249 -0.0005114087 -0.00079067239 0.00052930831 -0.001272862 -19.176249 0 662600 -19.176249 -19.176249 -0.00058418382 -0.00013667526 -0.00053230726 -0.0010835689 -19.176249 0 662679 -19.176249 -19.176249 -5.0147654e-06 2.6667544e-06 -7.5632938e-06 -1.0147757e-05 -19.176249 0 Loop time of 4.72242 on 1 procs for 760 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1762436372 -19.1762489967 -19.1762489967 Force two-norm initial, final = 0.0126117 9.96508e-08 Force max component initial, final = 0.012337 4.28353e-08 Final line search alpha, max atom move = 0.5 2.14177e-08 Iterations, force evaluations = 760 1517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5767 | 4.5767 | 4.5767 | 0.0 | 96.92 Neigh | 0.0016131 | 0.0016131 | 0.0016131 | 0.0 | 0.03 Comm | 0.035611 | 0.035611 | 0.035611 | 0.0 | 0.75 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.00 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.02 Other | | 0.1075 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662679 -19.178298 -19.178298 -2.5290701 1.0652805 -0.12729326 -8.5251975 -19.178298 0 662700 -19.178339 -19.178339 -0.47090672 -0.32029075 -0.50044501 -0.59198441 -19.178339 0 662800 -19.178345 -19.178345 -0.020675789 -0.082308533 0.044687676 -0.02440651 -19.178345 0 662900 -19.178345 -19.178345 -0.0051220166 -0.015606988 0.009878672 -0.009637734 -19.178345 0 663000 -19.178345 -19.178345 -0.0049158187 -0.0079780003 -0.0024052853 -0.0043641705 -19.178345 0 663083 -19.178345 -19.178345 -0.0021112208 -0.0033337778 -0.0016415551 -0.0013583295 -19.178345 0 Loop time of 2.52604 on 1 procs for 404 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1782984031 -19.1783445948 -19.1783445948 Force two-norm initial, final = 0.03679 1.75475e-05 Force max component initial, final = 0.035985 1.40703e-05 Final line search alpha, max atom move = 1 1.40703e-05 Iterations, force evaluations = 404 807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4412 | 2.4412 | 2.4412 | 0.0 | 96.64 Neigh | 0.0089765 | 0.0089765 | 0.0089765 | 0.0 | 0.36 Comm | 0.019104 | 0.019104 | 0.019104 | 0.0 | 0.76 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.00 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.02 Other | | 0.05626 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663083 -19.181718 -19.181718 -4.4077219 1.2828611 -0.41296774 -14.093059 -19.181718 0 663100 -19.181826 -19.181826 -0.42141728 -0.057022011 -1.0925247 -0.11470514 -19.181826 0 663200 -19.181846 -19.181846 -0.44166152 -0.24852495 -0.46614189 -0.61031773 -19.181846 0 663300 -19.181846 -19.181846 -0.012858263 -0.013015352 -0.00047775968 -0.025081677 -19.181846 0 663400 -19.181846 -19.181846 -0.0022570451 -0.00074074501 -0.0026967801 -0.00333361 -19.181846 0 663500 -19.181846 -19.181846 0.00015725018 0.00014067767 8.0142973e-05 0.00025092991 -19.181846 0 663527 -19.181846 -19.181846 -0.00012133396 3.7231104e-05 -0.00016983044 -0.00023140254 -19.181846 0 Loop time of 2.80223 on 1 procs for 444 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1817180778 -19.1818462166 -19.1818462166 Force two-norm initial, final = 0.0606138 1.43159e-06 Force max component initial, final = 0.0594809 9.7665e-07 Final line search alpha, max atom move = 1 9.7665e-07 Iterations, force evaluations = 444 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6987 | 2.6987 | 2.6987 | 0.0 | 96.30 Neigh | 0.018371 | 0.018371 | 0.018371 | 0.0 | 0.66 Comm | 0.022001 | 0.022001 | 0.022001 | 0.0 | 0.79 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.02 Other | | 0.06258 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663527 -19.186543 -19.186543 -6.1901255 1.5767623 -0.65730573 -19.489833 -19.186543 0 663600 -19.186788 -19.186788 -0.22724275 -0.24891461 -0.16652668 -0.26628695 -19.186788 0 663700 -19.186793 -19.186793 -0.02330531 -0.022403019 -0.029886508 -0.017626404 -19.186793 0 663800 -19.186793 -19.186793 -0.0084426254 -0.052068084 -0.0025123168 0.029252525 -19.186793 0 663900 -19.186793 -19.186793 -0.009389157 -0.01228118 -0.00012823566 -0.015758055 -19.186793 0 664000 -19.186793 -19.186793 -0.0082019677 -0.021143846 -0.0057024316 0.0022403741 -19.186793 0 664100 -19.186793 -19.186793 4.2256388e-05 4.2243561e-05 3.4498722e-05 5.0026881e-05 -19.186793 0 664200 -19.186793 -19.186793 2.6821405e-06 2.2976341e-05 -2.4258765e-07 -1.4687331e-05 -19.186793 0 664233 -19.186793 -19.186793 -3.6378889e-09 1.3102395e-10 -8.6773157e-09 -2.3673749e-09 -19.186793 0 Loop time of 4.47457 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1865430494 -19.186793177 -19.186793177 Force two-norm initial, final = 0.0837624 8.64485e-09 Force max component initial, final = 0.0822438 1.89571e-09 Final line search alpha, max atom move = 0.5 9.47855e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3113 | 4.3113 | 4.3113 | 0.0 | 96.35 Neigh | 0.026838 | 0.026838 | 0.026838 | 0.0 | 0.60 Comm | 0.035259 | 0.035259 | 0.035259 | 0.0 | 0.79 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.00 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.02 Other | | 0.1002 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664233 -19.192828 -19.192828 -7.8124567 1.9942219 -0.70478066 -24.726811 -19.192828 0 664300 -19.193223 -19.193223 -0.4327828 0.92272875 -1.5177115 -0.70336567 -19.193223 0 664400 -19.193234 -19.193234 -0.049339794 0.13150507 -0.29887932 0.019354864 -19.193234 0 664500 -19.193236 -19.193236 -0.0099522981 0.166994 0.090108708 -0.28695961 -19.193236 0 664600 -19.193239 -19.193239 -0.72726214 -0.93460451 -0.68647587 -0.56070606 -19.193239 0 664700 -19.193239 -19.193239 -0.00025792425 -0.0022358029 -0.0004033317 0.0018653618 -19.193239 0 664800 -19.193239 -19.193239 -1.4235194e-05 -2.8911908e-05 -0.00018370224 0.00016990856 -19.193239 0 664900 -19.193239 -19.193239 -1.7143259e-05 2.9796652e-05 -6.2054519e-05 -1.917191e-05 -19.193239 0 664939 -19.193239 -19.193239 -1.5725823e-09 -7.7591727e-10 2.3934521e-08 -2.7876351e-08 -19.193239 0 Loop time of 4.47998 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1928281512 -19.1932394965 -19.1932394965 Force two-norm initial, final = 0.106243 1.53432e-08 Force max component initial, final = 0.104317 3.62075e-09 Final line search alpha, max atom move = 0.5 1.81038e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3139 | 4.3139 | 4.3139 | 0.0 | 96.29 Neigh | 0.030216 | 0.030216 | 0.030216 | 0.0 | 0.67 Comm | 0.035668 | 0.035668 | 0.035668 | 0.0 | 0.80 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.02 Other | | 0.09927 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664939 -19.200623 -19.200623 -9.4465947 2.2317969 -0.89738114 -29.6742 -19.200623 0 665000 -19.201206 -19.201206 -0.55324922 -1.2501204 -1.6632115 1.2535842 -19.201206 0 665100 -19.201233 -19.201233 0.017488879 0.17699573 0.1368635 -0.26139259 -19.201233 0 665200 -19.201234 -19.201234 0.042336625 -0.031073207 0.050706139 0.10737694 -19.201234 0 665300 -19.201234 -19.201234 -0.0067188782 0.014816622 -0.025077409 -0.0098958474 -19.201234 0 665400 -19.201234 -19.201234 -0.0046993211 0.0060537495 -0.033939016 0.013787303 -19.201234 0 665500 -19.201234 -19.201234 -0.0015713107 0.0030800203 -0.01192008 0.0041261281 -19.201234 0 665600 -19.201234 -19.201234 -0.00096072582 -0.0015977367 -0.0011268808 -0.00015755989 -19.201234 0 665700 -19.201234 -19.201234 2.9860059e-05 0.00014462822 0.00017263807 -0.00022768612 -19.201234 0 665800 -19.201234 -19.201234 7.4614809e-07 4.5783169e-07 4.7542571e-07 1.3051869e-06 -19.201234 0 665900 -19.201234 -19.201234 -8.1059278e-09 -6.6155144e-09 -6.1651332e-09 -1.1537136e-08 -19.201234 0 665949 -19.201234 -19.201234 -1.4085612e-08 -1.301644e-08 -1.3620858e-08 -1.5619538e-08 -19.201234 0 Loop time of 6.31624 on 1 procs for 1010 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2006232859 -19.2012342731 -19.2012342731 Force two-norm initial, final = 0.127458 1.03319e-10 Force max component initial, final = 0.125149 6.58747e-11 Final line search alpha, max atom move = 1 6.58747e-11 Iterations, force evaluations = 1010 2019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0796 | 6.0796 | 6.0796 | 0.0 | 96.25 Neigh | 0.042432 | 0.042432 | 0.042432 | 0.0 | 0.67 Comm | 0.050411 | 0.050411 | 0.050411 | 0.0 | 0.80 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.0011146 | 0.0011146 | 0.0011146 | 0.0 | 0.02 Other | | 0.1424 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665949 -19.209968 -19.209968 -10.990603 2.2772187 -0.86821755 -34.380811 -19.209968 0 666000 -19.210757 -19.210757 -0.098377347 4.2234577 -5.7951617 1.276572 -19.210757 0 666100 -19.210802 -19.210802 0.034341186 -0.066274997 0.29665577 -0.12735722 -19.210802 0 666200 -19.210804 -19.210804 -0.0089455684 0.085628111 0.23289977 -0.34536459 -19.210804 0 666300 -19.210804 -19.210804 0.057969168 0.033364982 0.058913113 0.08162941 -19.210804 0 666400 -19.210805 -19.210805 0.081426229 -0.035143229 0.13157164 0.14785028 -19.210805 0 666500 -19.210806 -19.210806 -0.015785634 -0.015738492 -0.027629917 -0.003988492 -19.210806 0 666600 -19.210806 -19.210806 -0.0031853965 0.02617148 0.0022472802 -0.03797495 -19.210806 0 666700 -19.210806 -19.210806 -0.0017442369 -0.0020425566 -0.0017128296 -0.0014773246 -19.210806 0 666800 -19.210806 -19.210806 0.0037140368 0.0034309916 0.0047602956 0.002950823 -19.210806 0 666828 -19.210806 -19.210806 -0.0011554102 -0.0013669494 -0.0026820432 0.00058276207 -19.210806 0 Loop time of 5.49679 on 1 procs for 879 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2099680533 -19.210805635 -19.210805635 Force two-norm initial, final = 0.147551 1.30733e-05 Force max component initial, final = 0.144944 1.13026e-05 Final line search alpha, max atom move = 1 1.13026e-05 Iterations, force evaluations = 879 1755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2712 | 5.2712 | 5.2712 | 0.0 | 95.90 Neigh | 0.056565 | 0.056565 | 0.056565 | 0.0 | 1.03 Comm | 0.045026 | 0.045026 | 0.045026 | 0.0 | 0.82 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.02 Other | | 0.1228 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666828 -19.220828 -19.220828 -12.703721 1.8720046 -1.0801009 -38.903065 -19.220828 0 666900 -19.221886 -19.221886 0.66922151 0.92051982 1.585248 -0.49810323 -19.221886 0 667000 -19.221911 -19.221911 -0.10793719 0.10974935 -0.67655128 0.24299037 -19.221911 0 667100 -19.221912 -19.221912 0.17419662 0.17740807 -0.030195629 0.37537744 -19.221912 0 667200 -19.221913 -19.221913 -0.20715527 -0.1839435 -0.12958816 -0.30793415 -19.221913 0 667300 -19.221913 -19.221913 -0.0039258023 -0.048245254 0.041639861 -0.0051720141 -19.221913 0 667400 -19.221913 -19.221913 -0.012176682 -0.02197529 -0.01117071 -0.0033840462 -19.221913 0 667500 -19.221913 -19.221913 -0.0024605905 -0.0027708929 -0.0017401588 -0.0028707199 -19.221913 0 667600 -19.221913 -19.221913 0.00030327833 0.0002651214 0.00031891231 0.00032580129 -19.221913 0 667700 -19.221913 -19.221913 -0.00012532235 -0.00017679568 -0.00010774183 -9.1429548e-05 -19.221913 0 667800 -19.221913 -19.221913 9.7591752e-05 7.6618493e-05 0.0001828671 3.3289665e-05 -19.221913 0 667851 -19.221913 -19.221913 -9.2442515e-05 -0.00016712236 -0.00015767886 4.7473674e-05 -19.221913 0 Loop time of 6.29728 on 1 procs for 1023 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2208281193 -19.2219129812 -19.2219129812 Force two-norm initial, final = 0.166746 9.91858e-07 Force max component initial, final = 0.163937 7.03842e-07 Final line search alpha, max atom move = 1 7.03842e-07 Iterations, force evaluations = 1023 2045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0603 | 6.0603 | 6.0603 | 0.0 | 96.24 Neigh | 0.042733 | 0.042733 | 0.042733 | 0.0 | 0.68 Comm | 0.050654 | 0.050654 | 0.050654 | 0.0 | 0.80 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 0.02 Other | | 0.1422 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 46 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667851 -19.233058 -19.233058 -13.936542 1.3858276 -0.81283512 -42.382619 -19.233058 0 667900 -19.234299 -19.234299 -0.21721623 -0.34467016 -0.20936577 -0.097612779 -19.234299 0 668000 -19.234361 -19.234361 0.094896176 -0.018567323 0.012067374 0.29118848 -19.234361 0 668100 -19.234362 -19.234362 -0.0032779947 0.0020986792 -0.054780816 0.042848153 -19.234362 0 668200 -19.234362 -19.234362 0.0017056429 -0.12787439 -0.0060276184 0.13901894 -19.234362 0 668300 -19.234363 -19.234363 0.00026749399 0.0022271763 0.0003613578 -0.0017860521 -19.234363 0 668360 -19.234363 -19.234363 -6.961098e-05 -0.00092582866 0.000332032 0.00038496373 -19.234363 0 Loop time of 3.22692 on 1 procs for 509 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2330578266 -19.2343626448 -19.2343626448 Force two-norm initial, final = 0.18147 4.67423e-06 Force max component initial, final = 0.17851 3.897e-06 Final line search alpha, max atom move = 1 3.897e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0594 | 3.0594 | 3.0594 | 0.0 | 94.81 Neigh | 0.066679 | 0.066679 | 0.066679 | 0.0 | 2.07 Comm | 0.028548 | 0.028548 | 0.028548 | 0.0 | 0.88 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.02 Other | | 0.07163 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668360 -19.246245 -19.246245 -14.444085 0.64039227 -0.40850949 -43.564138 -19.246245 0 668400 -19.247577 -19.247577 -0.86965177 -0.031402772 -0.20219694 -2.3753556 -19.247577 0 668500 -19.247668 -19.247668 -0.34024173 -0.35296149 -0.58882278 -0.078940919 -19.247668 0 668600 -19.247672 -19.247672 -0.0058307306 0.12325266 0.0038067582 -0.14455161 -19.247672 0 668700 -19.247672 -19.247672 -0.060734789 -0.074113474 -0.036568755 -0.071522137 -19.247672 0 668800 -19.247672 -19.247672 -0.058533922 -0.09505814 -0.069399424 -0.011144204 -19.247672 0 668900 -19.247672 -19.247672 0.0056345287 0.043402375 -0.0100028 -0.016495989 -19.247672 0 669000 -19.247672 -19.247672 -1.2892902e-05 0.00063098306 -0.0015092109 0.00083954911 -19.247672 0 669067 -19.247672 -19.247672 2.0431652e-05 2.0656002e-05 2.0494448e-05 2.0144505e-05 -19.247672 0 Loop time of 4.50413 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2462445989 -19.2476723164 -19.2476723164 Force two-norm initial, final = 0.186466 1.86682e-07 Force max component initial, final = 0.183389 8.68973e-08 Final line search alpha, max atom move = 0.5 4.34487e-08 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2977 | 4.2977 | 4.2977 | 0.0 | 95.42 Neigh | 0.066711 | 0.066711 | 0.066711 | 0.0 | 1.48 Comm | 0.03815 | 0.03815 | 0.03815 | 0.0 | 0.85 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.00 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.02 Other | | 0.1005 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669067 -19.25959 -19.25959 -14.426479 -0.63798979 -0.081362066 -42.560085 -19.25959 0 669100 -19.260873 -19.260873 -0.88358829 0.034178351 -1.8431593 -0.84178396 -19.260873 0 669200 -19.260973 -19.260973 0.0018774745 0.0027401888 0.016250119 -0.013357885 -19.260973 0 669300 -19.260975 -19.260975 0.0074566593 0.026643539 -0.0031662217 -0.0011073395 -19.260975 0 669400 -19.260975 -19.260975 0.0022659531 0.0041416527 0.0034910703 -0.0008348638 -19.260975 0 669500 -19.260975 -19.260975 0.00025335654 0.0022862831 0.00072620411 -0.0022524176 -19.260975 0 669600 -19.260975 -19.260975 0.0010357936 0.0015738454 0.00039166169 0.0011418739 -19.260975 0 669700 -19.260975 -19.260975 0.00014396472 0.00069090807 -0.0016730235 0.0014140096 -19.260975 0 669800 -19.260975 -19.260975 5.0064112e-05 -2.2066346e-05 -9.309513e-05 0.00026535381 -19.260975 0 669900 -19.260975 -19.260975 -6.2206144e-05 -8.8315182e-05 -7.5805329e-05 -2.2497922e-05 -19.260975 0 670000 -19.260975 -19.260975 1.2087255e-06 4.2616156e-06 1.7738425e-06 -2.4092816e-06 -19.260975 0 670100 -19.260975 -19.260975 2.8083862e-08 2.7134067e-08 1.4689012e-08 4.2428508e-08 -19.260975 0 670137 -19.260975 -19.260975 9.6666555e-11 -3.3573892e-10 -4.8092403e-10 1.1066626e-09 -19.260975 0 Loop time of 6.72628 on 1 procs for 1070 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2595898805 -19.2609753174 -19.2609753174 Force two-norm initial, final = 0.182151 4.3676e-11 Force max component initial, final = 0.179066 8.0516e-12 Final line search alpha, max atom move = 0.5 4.0258e-12 Iterations, force evaluations = 1070 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4684 | 6.4684 | 6.4684 | 0.0 | 96.17 Neigh | 0.053205 | 0.053205 | 0.053205 | 0.0 | 0.79 Comm | 0.053221 | 0.053221 | 0.053221 | 0.0 | 0.79 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.00 Modify | 0.0012298 | 0.0012298 | 0.0012298 | 0.0 | 0.02 Other | | 0.1499 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670137 -19.271804 -19.271804 -12.974492 -2.3833556 1.0777006 -37.61782 -19.271804 0 670200 -19.272863 -19.272863 0.42088925 1.4592581 -0.37200871 0.1754184 -19.272863 0 670300 -19.272893 -19.272893 -0.21647775 -0.30407836 -0.12327539 -0.2220795 -19.272893 0 670400 -19.272893 -19.272893 -0.063941553 -0.048496915 -0.1627839 0.019456159 -19.272893 0 670500 -19.272893 -19.272893 -0.0017414637 -0.0014376918 -0.0021977195 -0.0015889797 -19.272893 0 670600 -19.272893 -19.272893 -0.0002461024 -0.0002037316 -0.00035465321 -0.00017992239 -19.272893 0 670700 -19.272893 -19.272893 3.1686116e-06 -0.00034325826 0.00034252295 1.0241141e-05 -19.272893 0 670800 -19.272893 -19.272893 6.3129636e-05 9.1769022e-05 5.2649758e-05 4.4970129e-05 -19.272893 0 670900 -19.272893 -19.272893 -1.2737389e-06 -1.3573536e-06 -5.7120006e-07 -1.8926631e-06 -19.272893 0 670913 -19.272893 -19.272893 5.2625582e-06 -3.2682803e-06 6.7458244e-06 1.2310131e-05 -19.272893 0 Loop time of 4.95786 on 1 procs for 776 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.27180372 -19.2728932058 -19.2728932058 Force two-norm initial, final = 0.161356 6.07745e-08 Force max component initial, final = 0.158191 5.17712e-08 Final line search alpha, max atom move = 1 5.17712e-08 Iterations, force evaluations = 776 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7511 | 4.7511 | 4.7511 | 0.0 | 95.83 Neigh | 0.056126 | 0.056126 | 0.056126 | 0.0 | 1.13 Comm | 0.039699 | 0.039699 | 0.039699 | 0.0 | 0.80 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.02 Other | | 0.1099 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 60 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670913 -19.281099 -19.281099 -9.6600803 -4.0835041 2.705745 -27.602482 -19.281099 0 671000 -19.281679 -19.281679 -0.063063011 -0.033693544 -0.022226627 -0.13326886 -19.281679 0 671100 -19.281681 -19.281681 0.021502944 0.02242583 0.014173285 0.027909717 -19.281681 0 671200 -19.281682 -19.281682 0.00013011191 0.0011522386 0.01196177 -0.012723673 -19.281682 0 671300 -19.281682 -19.281682 -0.00028484393 -0.00036035124 -0.00022128103 -0.00027289951 -19.281682 0 671400 -19.281682 -19.281682 3.7394941e-07 -3.4370625e-05 1.4341793e-05 2.1150681e-05 -19.281682 0 671500 -19.281682 -19.281682 8.8259444e-09 1.1081295e-08 1.4542505e-08 8.5403419e-10 -19.281682 0 671542 -19.281682 -19.281682 1.3484071e-10 2.7474349e-11 1.4568839e-10 2.313594e-10 -19.281682 0 Loop time of 3.8858 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2810986068 -19.2816815504 -19.2816815504 Force two-norm initial, final = 0.119926 2.17132e-12 Force max component initial, final = 0.116023 9.72555e-13 Final line search alpha, max atom move = 1 9.72555e-13 Iterations, force evaluations = 629 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7261 | 3.7261 | 3.7261 | 0.0 | 95.89 Neigh | 0.04124 | 0.04124 | 0.04124 | 0.0 | 1.06 Comm | 0.03163 | 0.03163 | 0.03163 | 0.0 | 0.81 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.02 Other | | 0.08608 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671542 -19.285704 -19.285704 -4.7211259 -5.6420543 4.5489799 -13.070303 -19.285704 0 671600 -19.285829 -19.285829 0.10740672 0.31445669 0.18676854 -0.17900506 -19.285829 0 671700 -19.285832 -19.285832 -0.29994434 -0.26664382 -0.4120435 -0.22114569 -19.285832 0 671800 -19.285833 -19.285833 -0.26351682 0.031391913 -0.34451065 -0.47743171 -19.285833 0 671900 -19.285833 -19.285833 -0.017207188 0.05786806 -0.084149136 -0.025340488 -19.285833 0 672000 -19.285833 -19.285833 -0.00088720631 -0.00010869683 -0.0024261984 -0.0001267237 -19.285833 0 672100 -19.285833 -19.285833 0.00079441062 0.00034092696 0.00054289538 0.0014994095 -19.285833 0 672200 -19.285833 -19.285833 -7.3980291e-07 1.272941e-05 4.2636979e-06 -1.9212517e-05 -19.285833 0 672225 -19.285833 -19.285833 1.0946353e-05 1.9725314e-05 1.0563299e-05 2.5504448e-06 -19.285833 0 Loop time of 4.25151 on 1 procs for 683 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2857041378 -19.2858333021 -19.2858333021 Force two-norm initial, final = 0.0637096 9.52889e-08 Force max component initial, final = 0.0549219 8.28801e-08 Final line search alpha, max atom move = 1 8.28801e-08 Iterations, force evaluations = 683 1365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0988 | 4.0988 | 4.0988 | 0.0 | 96.41 Neigh | 0.022734 | 0.022734 | 0.022734 | 0.0 | 0.53 Comm | 0.03353 | 0.03353 | 0.03353 | 0.0 | 0.79 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.00 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.02 Other | | 0.09561 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672225 -19.284908 -19.284908 0.75849422 -7.1675807 6.2686186 3.1744447 -19.284908 0 672300 -19.28492 -19.28492 -0.0050533578 -0.055156667 -0.1145263 0.15452289 -19.28492 0 672400 -19.28492 -19.28492 0.0091657746 0.01050918 0.008347402 0.0086407424 -19.28492 0 672500 -19.28492 -19.28492 0.0013680794 0.01415486 0.025577506 -0.035628128 -19.28492 0 672600 -19.28492 -19.28492 0.015191464 0.018890308 0.0079476721 0.018736412 -19.28492 0 672700 -19.28492 -19.28492 8.2151378e-05 -0.00020022887 0.00013053653 0.00031614647 -19.28492 0 672800 -19.28492 -19.28492 -9.1128225e-05 -0.0001576134 -0.00018323895 6.7467673e-05 -19.28492 0 672900 -19.28492 -19.28492 -3.7020894e-06 -3.6756379e-06 -3.316688e-06 -4.1139421e-06 -19.28492 0 673000 -19.28492 -19.28492 -3.5365495e-08 -4.2661707e-08 -5.300848e-08 -1.04263e-08 -19.28492 0 673100 -19.28492 -19.28492 -1.4545388e-08 -2.5867623e-09 -4.6293898e-09 -3.6420013e-08 -19.28492 0 673192 -19.28492 -19.28492 2.0590678e-09 2.1752689e-09 2.2997417e-09 1.7021926e-09 -19.28492 0 Loop time of 6.13362 on 1 procs for 967 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2849083473 -19.2849201801 -19.2849201801 Force two-norm initial, final = 0.0422579 1.53716e-11 Force max component initial, final = 0.0301142 9.66115e-12 Final line search alpha, max atom move = 1 9.66115e-12 Iterations, force evaluations = 967 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9469 | 5.9469 | 5.9469 | 0.0 | 96.96 Neigh | 0.0016069 | 0.0016069 | 0.0016069 | 0.0 | 0.03 Comm | 0.045468 | 0.045468 | 0.045468 | 0.0 | 0.74 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.00 Modify | 0.0011384 | 0.0011384 | 0.0011384 | 0.0 | 0.02 Other | | 0.1382 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673192 -19.279605 -19.279605 5.9376379 -7.5172675 7.5426864 17.787495 -19.279605 0 673200 -19.279758 -19.279758 -0.60850325 -0.52528378 -0.53491017 -0.7653158 -19.279758 0 673300 -19.279813 -19.279813 -0.026603736 -0.54541635 0.46137893 0.0042262127 -19.279813 0 673400 -19.27982 -19.27982 -0.1299241 -0.37093862 -0.34970028 0.3308666 -19.27982 0 673500 -19.279823 -19.279823 0.18872784 0.087044074 0.34045374 0.13868571 -19.279823 0 673600 -19.279824 -19.279824 0.18257515 0.13938141 0.19167738 0.21666665 -19.279824 0 673700 -19.279825 -19.279825 0.061546811 0.079341879 0.039320836 0.065977717 -19.279825 0 673800 -19.279825 -19.279825 0.020285259 0.018291831 0.011851816 0.030712129 -19.279825 0 673900 -19.279825 -19.279825 0.031316164 -0.079295346 0.11613951 0.057104329 -19.279825 0 674000 -19.279825 -19.279825 -0.00083738984 -0.00049405309 -0.0017757478 -0.00024236861 -19.279825 0 674100 -19.279825 -19.279825 0.0018930632 0.0023365352 -0.0017969824 0.0051396367 -19.279825 0 674200 -19.279825 -19.279825 -8.0232271e-06 6.5540704e-05 -8.0121731e-05 -9.4886549e-06 -19.279825 0 674249 -19.279825 -19.279825 1.1370899e-07 4.2239997e-08 1.5426557e-07 1.4462141e-07 -19.279825 0 Loop time of 6.64488 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2796045732 -19.2798248729 -19.2798248729 Force two-norm initial, final = 0.0883184 2.45004e-07 Force max component initial, final = 0.0747348 5.43043e-08 Final line search alpha, max atom move = 0.5 2.71522e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4227 | 6.4227 | 6.4227 | 0.0 | 96.66 Neigh | 0.020035 | 0.020035 | 0.020035 | 0.0 | 0.30 Comm | 0.051045 | 0.051045 | 0.051045 | 0.0 | 0.77 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.00 Modify | 0.0012212 | 0.0012212 | 0.0012212 | 0.0 | 0.02 Other | | 0.1495 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674249 -19.271688 -19.271688 9.7296485 -6.8855631 7.967083 28.107426 -19.271688 0 674300 -19.272164 -19.272164 -2.1246669 -1.7548141 -2.8740256 -1.7451608 -19.272164 0 674400 -19.272188 -19.272188 -0.30023833 -0.091664173 -0.22268054 -0.58637027 -19.272188 0 674500 -19.272188 -19.272188 -0.0070304849 -0.0053428125 0.0015065721 -0.017255214 -19.272188 0 674600 -19.272188 -19.272188 0.0049827106 0.0039498947 0.005522155 0.0054760822 -19.272188 0 674700 -19.272188 -19.272188 0.0047537145 0.0061927632 0.0067423134 0.001326067 -19.272188 0 674800 -19.272188 -19.272188 0.00019609091 6.9943353e-05 0.000811745 -0.00029341562 -19.272188 0 674900 -19.272188 -19.272188 -9.3990604e-06 5.3270765e-05 1.0642741e-05 -9.2110688e-05 -19.272188 0 674955 -19.272188 -19.272188 1.1295765e-08 5.8243926e-08 4.8764087e-08 -7.3120719e-08 -19.272188 0 Loop time of 4.54552 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2716883782 -19.2721883988 -19.2721883988 Force two-norm initial, final = 0.128095 1.21021e-07 Force max component initial, final = 0.118114 4.07186e-08 Final line search alpha, max atom move = 0.5 2.03593e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3712 | 4.3712 | 4.3712 | 0.0 | 96.16 Neigh | 0.035148 | 0.035148 | 0.035148 | 0.0 | 0.77 Comm | 0.036149 | 0.036149 | 0.036149 | 0.0 | 0.80 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.00 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.02 Other | | 0.1021 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674955 -19.262943 -19.262943 10.84929 -6.6466999 7.5369878 31.657581 -19.262943 0 675000 -19.263537 -19.263537 -1.5626939 -1.4400851 -1.734987 -1.5130097 -19.263537 0 675100 -19.263575 -19.263575 0.023132711 0.14454773 -0.32337156 0.24822197 -19.263575 0 675200 -19.263575 -19.263575 -0.022371837 0.0025893423 -0.038418659 -0.031286195 -19.263575 0 675300 -19.263575 -19.263575 -0.004521918 -0.0024873223 -0.0070179718 -0.00406046 -19.263575 0 675310 -19.263575 -19.263575 -1.8630283e-06 -4.6478079e-06 7.6241135e-06 -8.5653906e-06 -19.263575 0 Loop time of 2.21388 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.26294291 -19.2635753138 -19.2635753138 Force two-norm initial, final = 0.141904 1.05306e-06 Force max component initial, final = 0.13307 2.26196e-07 Final line search alpha, max atom move = 0.5 1.13098e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0948 | 2.0948 | 2.0948 | 0.0 | 94.62 Neigh | 0.050108 | 0.050108 | 0.050108 | 0.0 | 2.26 Comm | 0.01983 | 0.01983 | 0.01983 | 0.0 | 0.90 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.02 Other | | 0.04864 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45586 ave 45586 max 45586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45586 Ave neighs/atom = 392.983 Neighbor list builds = 59 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675310 -19.254539 -19.254539 10.919552 -5.7187689 6.7238958 31.753529 -19.254539 0 675400 -19.255144 -19.255144 -0.36745326 -0.042643637 -0.18587711 -0.87383903 -19.255144 0 675500 -19.255152 -19.255152 -0.33777714 -0.3442696 -0.73453028 0.065468455 -19.255152 0 675600 -19.255153 -19.255153 0.062799393 0.20767653 -0.12034895 0.1010706 -19.255153 0 675700 -19.255154 -19.255154 0.012437325 -0.0030446713 0.025608427 0.014748219 -19.255154 0 675800 -19.255154 -19.255154 0.001357461 0.0068804182 -0.0019939813 -0.00081405386 -19.255154 0 675900 -19.255154 -19.255154 -0.00029386361 -0.00021359192 -0.00044225169 -0.00022574721 -19.255154 0 676000 -19.255154 -19.255154 0.00067451477 0.00062481392 0.00079916613 0.00059956425 -19.255154 0 676028 -19.255154 -19.255154 -3.9331461e-07 2.6624685e-05 1.9984872e-05 -4.7789501e-05 -19.255154 0 Loop time of 4.57846 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2545387781 -19.2551537759 -19.2551537759 Force two-norm initial, final = 0.14081 3.07746e-07 Force max component initial, final = 0.133515 2.00933e-07 Final line search alpha, max atom move = 0.5 1.00466e-07 Iterations, force evaluations = 718 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4024 | 4.4024 | 4.4024 | 0.0 | 96.15 Neigh | 0.037592 | 0.037592 | 0.037592 | 0.0 | 0.82 Comm | 0.036104 | 0.036104 | 0.036104 | 0.0 | 0.79 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.02 Other | | 0.1014 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676028 -19.247129 -19.247129 9.7062438 -4.7838574 5.6359863 28.266602 -19.247129 0 676100 -19.247602 -19.247602 0.38359497 0.60403673 0.18631391 0.36043427 -19.247602 0 676200 -19.247621 -19.247621 1.5580214 1.6571758 1.5971171 1.4197712 -19.247621 0 676300 -19.247622 -19.247622 0.001619531 0.00076106461 0.0050198494 -0.00092232112 -19.247622 0 676400 -19.247622 -19.247622 0.00071382493 -0.0023734919 -0.00044618122 0.004961148 -19.247622 0 676500 -19.247622 -19.247622 0.0052105048 0.00068287539 0.0054154757 0.0095331632 -19.247622 0 676600 -19.247622 -19.247622 0.0049701272 0.0045010804 0.0068914896 0.0035178117 -19.247622 0 676700 -19.247622 -19.247622 0.00065724139 0.0007550662 0.0019444219 -0.00072776399 -19.247622 0 676800 -19.247622 -19.247622 -0.00034238186 -0.00053831463 -0.00021231246 -0.00027651849 -19.247622 0 676900 -19.247622 -19.247622 -2.9850053e-05 -4.2230256e-05 3.1995906e-05 -7.9315809e-05 -19.247622 0 677000 -19.247622 -19.247622 -2.5125469e-05 3.4100227e-05 -4.8459021e-05 -6.1017613e-05 -19.247622 0 677090 -19.247622 -19.247622 -1.6313158e-08 -3.2543186e-06 2.0302405e-06 1.1751386e-06 -19.247622 0 Loop time of 6.52623 on 1 procs for 1062 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2471288389 -19.247621865 -19.247621865 Force two-norm initial, final = 0.124893 3.95595e-08 Force max component initial, final = 0.118892 1.36932e-08 Final line search alpha, max atom move = 0.5 6.84658e-09 Iterations, force evaluations = 1062 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3041 | 6.3041 | 6.3041 | 0.0 | 96.60 Neigh | 0.026048 | 0.026048 | 0.026048 | 0.0 | 0.40 Comm | 0.050064 | 0.050064 | 0.050064 | 0.0 | 0.77 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.0012801 | 0.0012801 | 0.0012801 | 0.0 | 0.02 Other | | 0.1445 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677090 -19.241035 -19.241035 7.8671848 -3.8172124 4.3417874 23.076979 -19.241035 0 677100 -19.241291 -19.241291 -4.7454197 -13.431408 -6.9897335 6.1848826 -19.241291 0 677200 -19.241375 -19.241375 0.013965439 0.2265007 0.029652009 -0.21425639 -19.241375 0 677300 -19.241376 -19.241376 0.072940245 0.079325525 0.13742184 0.0020733747 -19.241376 0 677400 -19.241376 -19.241376 0.1279457 0.18947868 0.11888457 0.07547385 -19.241376 0 677500 -19.241376 -19.241376 0.0040568395 -0.0033752646 -0.067572668 0.083118451 -19.241376 0 677600 -19.241376 -19.241376 0.00026182021 -0.009379 0.0020125711 0.0081518896 -19.241376 0 677700 -19.241376 -19.241376 0.00015641091 -0.0051721269 0.0011148628 0.0045264968 -19.241376 0 677800 -19.241376 -19.241376 0.00016916546 -8.8435041e-05 -0.00024252674 0.00083845816 -19.241376 0 677900 -19.241376 -19.241376 2.9207748e-06 8.6268111e-05 9.2484061e-06 -8.6754193e-05 -19.241376 0 678000 -19.241376 -19.241376 4.1572263e-06 5.3046335e-06 3.3884093e-06 3.778636e-06 -19.241376 0 678100 -19.241376 -19.241376 4.9792509e-09 1.7326588e-08 -1.4543716e-08 1.2154881e-08 -19.241376 0 678200 -19.241376 -19.241376 4.4597857e-12 -3.8859012e-11 1.0548497e-10 -5.3246602e-11 -19.241376 0 678231 -19.241376 -19.241376 -3.6378579e-10 -5.6730567e-11 -6.4458016e-10 -3.9004664e-10 -19.241376 0 Loop time of 7.13327 on 1 procs for 1141 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2410346876 -19.2413764519 -19.2413764519 Force two-norm initial, final = 0.101761 3.4417e-12 Force max component initial, final = 0.0970929 2.71258e-12 Final line search alpha, max atom move = 1 2.71258e-12 Iterations, force evaluations = 1141 2279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.889 | 6.889 | 6.889 | 0.0 | 96.58 Neigh | 0.029806 | 0.029806 | 0.029806 | 0.0 | 0.42 Comm | 0.054453 | 0.054453 | 0.054453 | 0.0 | 0.76 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0011859 | 0.0011859 | 0.0011859 | 0.0 | 0.02 Other | | 0.1585 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678231 -19.236422 -19.236422 5.937676 -2.8951744 3.185509 17.522694 -19.236422 0 678300 -19.236617 -19.236617 1.136294 0.51393429 1.7423398 1.152608 -19.236617 0 678400 -19.236619 -19.236619 -0.045031961 0.0039615374 0.20243659 -0.34149401 -19.236619 0 678500 -19.236619 -19.236619 0.024219653 0.075297108 0.014990639 -0.017628788 -19.236619 0 678600 -19.236619 -19.236619 0.00040954843 -0.0024997402 -0.0019197472 0.0056481327 -19.236619 0 678700 -19.23662 -19.23662 0.00020630236 0.00023444837 0.00039781676 -1.3358056e-05 -19.23662 0 678800 -19.23662 -19.23662 4.680707e-05 5.3124175e-05 0.00012125717 -3.3960133e-05 -19.23662 0 678900 -19.23662 -19.23662 5.8232924e-07 4.6497059e-07 9.5801797e-07 3.2399916e-07 -19.23662 0 679000 -19.23662 -19.23662 7.6871275e-08 4.6012371e-08 4.8173278e-08 1.3642818e-07 -19.23662 0 679100 -19.23662 -19.23662 1.6144351e-09 4.4475793e-09 5.986034e-09 -5.5903081e-09 -19.23662 0 679200 -19.23662 -19.23662 -4.5446335e-10 -6.4924236e-10 -6.4722034e-10 -6.6927344e-11 -19.23662 0 679219 -19.23662 -19.23662 4.3451631e-10 1.9011e-09 2.1082045e-09 -2.7057556e-09 -19.23662 0 Loop time of 6.08858 on 1 procs for 988 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2364220509 -19.2366195017 -19.2366195017 Force two-norm initial, final = 0.0771939 1.70648e-11 Force max component initial, final = 0.0737428 1.13868e-11 Final line search alpha, max atom move = 1 1.13868e-11 Iterations, force evaluations = 988 1973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8839 | 5.8839 | 5.8839 | 0.0 | 96.64 Neigh | 0.018611 | 0.018611 | 0.018611 | 0.0 | 0.31 Comm | 0.047343 | 0.047343 | 0.047343 | 0.0 | 0.78 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0010607 | 0.0010607 | 0.0010607 | 0.0 | 0.02 Other | | 0.1374 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679219 -19.233352 -19.233352 3.9364946 -2.0801518 2.1577738 11.731862 -19.233352 0 679300 -19.233438 -19.233438 -0.024429893 -0.19363574 -0.06057463 0.18092069 -19.233438 0 679400 -19.23344 -19.23344 -0.042680471 -0.14501501 -0.15813278 0.17510638 -19.23344 0 679500 -19.23344 -19.23344 0.014605715 0.11225097 -0.023044374 -0.04538945 -19.23344 0 679600 -19.233441 -19.233441 -0.016828973 -0.051776867 -0.029893463 0.031183411 -19.233441 0 679700 -19.233441 -19.233441 -0.00031241364 -0.00067500328 0.00072064628 -0.00098288393 -19.233441 0 679724 -19.233441 -19.233441 -0.0016500333 -6.2150295e-05 -0.0019154548 -0.0029724949 -19.233441 0 Loop time of 3.22599 on 1 procs for 505 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2333523112 -19.2334411724 -19.2334411724 Force two-norm initial, final = 0.0517953 1.57303e-05 Force max component initial, final = 0.0493821 1.25118e-05 Final line search alpha, max atom move = 1 1.25118e-05 Iterations, force evaluations = 505 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1111 | 3.1111 | 3.1111 | 0.0 | 96.44 Neigh | 0.016854 | 0.016854 | 0.016854 | 0.0 | 0.52 Comm | 0.025065 | 0.025065 | 0.025065 | 0.0 | 0.78 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.02 Other | | 0.07227 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679724 -19.231858 -19.231858 2.0205359 -0.8701058 1.0327705 5.8989431 -19.231858 0 679800 -19.23188 -19.23188 0.024631115 0.023221355 0.083671169 -0.032999179 -19.23188 0 679900 -19.23188 -19.23188 0.018306247 0.028978684 0.0077294273 0.018210629 -19.23188 0 680000 -19.23188 -19.23188 0.0070785631 0.0023774203 0.020125261 -0.0012669918 -19.23188 0 680100 -19.23188 -19.23188 -0.00015723253 0.00075822297 -0.0013239952 9.4074589e-05 -19.23188 0 680200 -19.23188 -19.23188 0.0052210323 0.0025897102 0.0038146706 0.0092587162 -19.23188 0 680242 -19.23188 -19.23188 -0.0004443144 -0.0021043844 -0.0015915503 0.0023629914 -19.23188 0 Loop time of 3.22365 on 1 procs for 518 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2318578302 -19.2318800092 -19.2318800092 Force two-norm initial, final = 0.0258758 1.54495e-05 Force max component initial, final = 0.0248333 9.94764e-06 Final line search alpha, max atom move = 1 9.94764e-06 Iterations, force evaluations = 518 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.117 | 3.117 | 3.117 | 0.0 | 96.69 Neigh | 0.0082157 | 0.0082157 | 0.0082157 | 0.0 | 0.25 Comm | 0.024683 | 0.024683 | 0.024683 | 0.0 | 0.77 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.00 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.02 Other | | 0.07309 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680242 -19.231932 -19.231932 -0.049692912 0.019547924 -0.024309689 -0.14431697 -19.231932 0 680300 -19.231932 -19.231932 -0.0012064193 -0.0036235815 0.0010607757 -0.0010564521 -19.231932 0 680400 -19.231932 -19.231932 -4.765718e-05 -7.5231548e-05 -3.2039916e-05 -3.5700075e-05 -19.231932 0 680500 -19.231932 -19.231932 -3.4260358e-06 -4.3596448e-06 -3.466287e-06 -2.4521757e-06 -19.231932 0 680600 -19.231932 -19.231932 5.8245115e-09 -4.8611839e-08 5.180248e-08 1.4282894e-08 -19.231932 0 680603 -19.231932 -19.231932 2.1055895e-10 6.5232316e-10 8.6409916e-11 -1.0705623e-10 -19.231932 0 Loop time of 2.21979 on 1 procs for 361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2319320947 -19.2319321057 -19.2319321057 Force two-norm initial, final = 0.000629183 8.44197e-11 Force max component initial, final = 0.000607584 2.20762e-11 Final line search alpha, max atom move = 0.5 1.10381e-11 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1524 | 2.1524 | 2.1524 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016746 | 0.016746 | 0.016746 | 0.0 | 0.75 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.02 Other | | 0.05012 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680603 -19.233579 -19.233579 -2.1088453 0.9154689 -1.084502 -6.1575029 -19.233579 0 680700 -19.233603 -19.233603 -0.015866779 0.029663355 0.074918291 -0.15218198 -19.233603 0 680800 -19.233603 -19.233603 0.091112289 0.099086292 0.10721115 0.067039425 -19.233603 0 680900 -19.233603 -19.233603 -0.014397056 -0.057895052 -0.024636154 0.039340039 -19.233603 0 681000 -19.233603 -19.233603 0.0016717408 0.001987591 0.006407938 -0.0033803067 -19.233603 0 681100 -19.233603 -19.233603 0.0013705941 -0.0070264769 0.00088599706 0.010252262 -19.233603 0 681200 -19.233603 -19.233603 9.1335802e-06 3.7320413e-05 -3.3833503e-05 2.3913831e-05 -19.233603 0 681300 -19.233603 -19.233603 4.3628552e-05 7.0598647e-05 -1.6582781e-07 6.0452835e-05 -19.233603 0 681309 -19.233603 -19.233603 -6.3419383e-09 -9.2119094e-08 1.3955254e-07 -6.6459259e-08 -19.233603 0 Loop time of 4.41644 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2335792046 -19.2336032892 -19.2336032892 Force two-norm initial, final = 0.0269989 2.72422e-08 Force max component initial, final = 0.0259234 6.55195e-09 Final line search alpha, max atom move = 0.5 3.27597e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2728 | 4.2728 | 4.2728 | 0.0 | 96.75 Neigh | 0.0088823 | 0.0088823 | 0.0088823 | 0.0 | 0.20 Comm | 0.033776 | 0.033776 | 0.033776 | 0.0 | 0.76 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.02 Other | | 0.1 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681309 -19.236799 -19.236799 -3.5729743 2.1777151 -1.8604312 -11.036207 -19.236799 0 681400 -19.236885 -19.236885 -0.25258947 -0.39244382 -0.20874183 -0.15658277 -19.236885 0 681500 -19.236886 -19.236886 -0.023073356 0.12078272 -0.024997797 -0.16500499 -19.236886 0 681600 -19.236887 -19.236887 0.006690637 0.075805801 0.0088363093 -0.0645702 -19.236887 0 681700 -19.236887 -19.236887 -0.018424978 0.0036687487 -0.02392075 -0.035022933 -19.236887 0 681800 -19.236887 -19.236887 -0.00038984523 0.001571605 -0.0094867474 0.0067456068 -19.236887 0 681900 -19.236887 -19.236887 0.0083745468 0.0076719012 0.010507444 0.0069442954 -19.236887 0 682000 -19.236887 -19.236887 -0.0038691588 -0.019299563 0.0044833145 0.0032087721 -19.236887 0 682100 -19.236887 -19.236887 0.00042892144 -0.00011076232 -6.7714246e-05 0.0014652409 -19.236887 0 682200 -19.236887 -19.236887 9.5778839e-06 -5.7277706e-06 6.9615794e-05 -3.5154372e-05 -19.236887 0 682270 -19.236887 -19.236887 -1.2359083e-05 -8.3066082e-06 -9.3336574e-06 -1.9436983e-05 -19.236887 0 Loop time of 5.97409 on 1 procs for 961 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2367990609 -19.2368869491 -19.2368869491 Force two-norm initial, final = 0.0488134 9.74537e-08 Force max component initial, final = 0.0464597 8.1826e-08 Final line search alpha, max atom move = 1 8.1826e-08 Iterations, force evaluations = 961 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7759 | 5.7759 | 5.7759 | 0.0 | 96.68 Neigh | 0.018497 | 0.018497 | 0.018497 | 0.0 | 0.31 Comm | 0.04557 | 0.04557 | 0.04557 | 0.0 | 0.76 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.02 Other | | 0.1328 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682270 -19.241554 -19.241554 -5.667613 2.6141026 -2.9257763 -16.691165 -19.241554 0 682300 -19.24173 -19.24173 1.1943685 2.2260566 2.3604652 -1.0034162 -19.24173 0 682400 -19.241746 -19.241746 -0.22253115 -0.10103298 -0.66008207 0.093521599 -19.241746 0 682500 -19.241748 -19.241748 -0.0041943096 0.016542177 0.0063498436 -0.035474949 -19.241748 0 682600 -19.241748 -19.241748 -0.007458154 0.053955199 0.019722331 -0.096051991 -19.241748 0 682700 -19.241748 -19.241748 -0.0002366858 0.0057188659 0.0013950877 -0.0078240111 -19.241748 0 682747 -19.241748 -19.241748 2.6498682e-05 -0.00013162133 0.00058211058 -0.0003709932 -19.241748 0 Loop time of 2.94784 on 1 procs for 477 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2415541478 -19.241748091 -19.241748091 Force two-norm initial, final = 0.073332 2.96304e-06 Force max component initial, final = 0.0702567 2.4498e-06 Final line search alpha, max atom move = 1 2.4498e-06 Iterations, force evaluations = 477 953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8333 | 2.8333 | 2.8333 | 0.0 | 96.12 Neigh | 0.024601 | 0.024601 | 0.024601 | 0.0 | 0.83 Comm | 0.02382 | 0.02382 | 0.02382 | 0.0 | 0.81 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.02 Other | | 0.06545 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682747 -19.247757 -19.247757 -7.3553191 3.5176127 -4.0151111 -21.568459 -19.247757 0 682800 -19.248073 -19.248073 -0.21028685 -0.34230227 -0.18461363 -0.10394465 -19.248073 0 682900 -19.248083 -19.248083 -0.075986927 0.034230544 -0.077074505 -0.18511682 -19.248083 0 683000 -19.248083 -19.248083 -0.0013484508 -0.01499381 0.0019654018 0.0089830563 -19.248083 0 683100 -19.248083 -19.248083 0.0010695555 -0.0090290248 -0.0012563248 0.013494016 -19.248083 0 683200 -19.248083 -19.248083 -3.7569761e-05 0.00019719587 -5.982232e-06 -0.00030392292 -19.248083 0 683300 -19.248083 -19.248083 -3.46061e-05 -5.4672537e-05 -5.6714804e-05 7.5690412e-06 -19.248083 0 683400 -19.248083 -19.248083 2.6395147e-07 2.2325335e-07 2.9205588e-07 2.7654519e-07 -19.248083 0 683500 -19.248083 -19.248083 3.3557946e-08 -1.1543948e-08 5.9627148e-08 5.2590639e-08 -19.248083 0 683600 -19.248083 -19.248083 7.779793e-09 -2.3310532e-09 1.3248175e-08 1.2422257e-08 -19.248083 0 683673 -19.248083 -19.248083 -2.14216e-09 -3.2621712e-09 4.753817e-10 -3.6396904e-09 -19.248083 0 Loop time of 5.74249 on 1 procs for 926 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2477573948 -19.2480831549 -19.2480831549 Force two-norm initial, final = 0.0949911 2.073e-11 Force max component initial, final = 0.0907684 1.53176e-11 Final line search alpha, max atom move = 1 1.53176e-11 Iterations, force evaluations = 926 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5464 | 5.5464 | 5.5464 | 0.0 | 96.58 Neigh | 0.022756 | 0.022756 | 0.022756 | 0.0 | 0.40 Comm | 0.044138 | 0.044138 | 0.044138 | 0.0 | 0.77 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.0010793 | 0.0010793 | 0.0010793 | 0.0 | 0.02 Other | | 0.1279 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683673 -19.255227 -19.255227 -8.7137709 4.2190505 -4.9814058 -25.378957 -19.255227 0 683700 -19.255641 -19.255641 -0.37138665 -0.25471736 -0.28452191 -0.57492069 -19.255641 0 683800 -19.255687 -19.255687 -0.046878628 -0.053644911 -0.040671979 -0.046318996 -19.255687 0 683900 -19.255688 -19.255688 -0.01670298 0.28315241 -0.31449159 -0.018769758 -19.255688 0 684000 -19.255688 -19.255688 -0.00079460524 -0.01545003 -8.4839584e-05 0.013151054 -19.255688 0 684100 -19.255688 -19.255688 0.0093006896 -0.001869521 0.012080265 0.017691325 -19.255688 0 684200 -19.255688 -19.255688 0.0017049145 0.0094997738 -0.0088757074 0.0044906772 -19.255688 0 684300 -19.255688 -19.255688 -0.0010993075 -0.0082083197 0.0052310453 -0.00032064793 -19.255688 0 684400 -19.255688 -19.255688 0.00012625586 -0.0010047048 0.00034739336 0.001036079 -19.255688 0 684500 -19.255688 -19.255688 7.5411234e-05 -0.00034494303 0.0003908616 0.00018031513 -19.255688 0 684600 -19.255688 -19.255688 3.8259342e-07 3.0562879e-07 9.4038855e-07 -9.8237067e-08 -19.255688 0 684700 -19.255688 -19.255688 6.5301789e-08 7.2027349e-07 -8.2283196e-07 2.9846384e-07 -19.255688 0 684800 -19.255688 -19.255688 1.3911942e-08 7.8601651e-09 8.2127917e-09 2.5662869e-08 -19.255688 0 684891 -19.255688 -19.255688 5.5765656e-09 3.8024945e-09 9.1694759e-10 1.2010255e-08 -19.255688 0 Loop time of 7.51557 on 1 procs for 1218 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2552270165 -19.2556880695 -19.2556880695 Force two-norm initial, final = 0.112021 5.44938e-11 Force max component initial, final = 0.106777 5.05327e-11 Final line search alpha, max atom move = 1 5.05327e-11 Iterations, force evaluations = 1218 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2572 | 7.2572 | 7.2572 | 0.0 | 96.56 Neigh | 0.031577 | 0.031577 | 0.031577 | 0.0 | 0.42 Comm | 0.057804 | 0.057804 | 0.057804 | 0.0 | 0.77 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0013697 | 0.0013697 | 0.0013697 | 0.0 | 0.02 Other | | 0.1674 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43538 ave 43538 max 43538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43538 Ave neighs/atom = 375.328 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684891 -19.263598 -19.263598 -9.6226542 4.9475422 -5.9181394 -27.897365 -19.263598 0 684900 -19.263972 -19.263972 -1.5079148 -0.76103736 -0.33217611 -3.4305308 -19.263972 0 685000 -19.26416 -19.26416 0.13840963 0.22419742 -0.54896717 0.73999863 -19.26416 0 685100 -19.264167 -19.264167 0.032881016 0.033922776 0.037745499 0.026974773 -19.264167 0 685200 -19.264167 -19.264167 0.046962111 0.059039318 0.060666297 0.021180718 -19.264167 0 685300 -19.264167 -19.264167 0.011954763 0.0028551946 0.049333619 -0.016324524 -19.264167 0 685400 -19.264167 -19.264167 0.010284234 -0.00029995987 -0.016165 0.04731766 -19.264167 0 685500 -19.264167 -19.264167 0.0010728967 0.0028343085 0.00081957887 -0.0004351971 -19.264167 0 685600 -19.264167 -19.264167 0.0061638939 0.0048939642 0.0089409923 0.0046567253 -19.264167 0 685700 -19.264167 -19.264167 -0.00036175933 -0.00037191444 0.00026787348 -0.00098123704 -19.264167 0 685800 -19.264167 -19.264167 8.1435992e-05 7.1560638e-05 -0.00027238139 0.00044512872 -19.264167 0 685863 -19.264167 -19.264167 -0.00045428282 -6.7444678e-05 -0.00071150364 -0.00058390014 -19.264167 0 Loop time of 6.15825 on 1 procs for 972 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2635979833 -19.2641667671 -19.2641667671 Force two-norm initial, final = 0.123689 3.91597e-06 Force max component initial, final = 0.117338 2.99185e-06 Final line search alpha, max atom move = 1 2.99185e-06 Iterations, force evaluations = 972 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9337 | 5.9337 | 5.9337 | 0.0 | 96.35 Neigh | 0.035852 | 0.035852 | 0.035852 | 0.0 | 0.58 Comm | 0.048462 | 0.048462 | 0.048462 | 0.0 | 0.79 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.00 Modify | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 0.02 Other | | 0.1389 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43546 ave 43546 max 43546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43546 Ave neighs/atom = 375.397 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685863 -19.272217 -19.272217 -9.5219217 5.8181563 -6.5482734 -27.835648 -19.272217 0 685900 -19.272756 -19.272756 1.5348766 -0.18814565 2.5185289 2.2742464 -19.272756 0 686000 -19.272791 -19.272791 0.016495907 -0.14266839 0.083470177 0.10868593 -19.272791 0 686100 -19.272792 -19.272792 -0.051195045 -0.10592755 -0.0085348369 -0.039122746 -19.272792 0 686200 -19.272792 -19.272792 -0.13205743 -0.10600862 -0.098606808 -0.19155686 -19.272792 0 686300 -19.272792 -19.272792 0.00033708116 -0.00044521449 -0.0015755107 0.0030319687 -19.272792 0 686400 -19.272792 -19.272792 7.1773063e-05 0.00066919237 0.00026840554 -0.00072227873 -19.272792 0 686500 -19.272792 -19.272792 -0.0024049757 -0.002647618 -0.0019930847 -0.0025742243 -19.272792 0 686518 -19.272792 -19.272792 -5.3957769e-05 -0.00010869078 8.6983802e-05 -0.00014016633 -19.272792 0 Loop time of 4.14554 on 1 procs for 655 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2722166422 -19.2727923503 -19.2727923503 Force two-norm initial, final = 0.124677 1.50004e-06 Force max component initial, final = 0.11704 5.89391e-07 Final line search alpha, max atom move = 1 5.89391e-07 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9909 | 3.9909 | 3.9909 | 0.0 | 96.27 Neigh | 0.027925 | 0.027925 | 0.027925 | 0.0 | 0.67 Comm | 0.032864 | 0.032864 | 0.032864 | 0.0 | 0.79 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.02 Other | | 0.09293 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43554 ave 43554 max 43554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43554 Ave neighs/atom = 375.466 Neighbor list builds = 29 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686518 -19.279921 -19.279921 -8.5075994 6.263642 -7.0211693 -24.765271 -19.279921 0 686600 -19.280368 -19.280368 -0.089541055 0.29914969 -0.047579439 -0.52019341 -19.280368 0 686700 -19.280372 -19.280372 -0.021733465 -0.042057575 -0.029321785 0.0061789639 -19.280372 0 686800 -19.280373 -19.280373 -0.019998304 -0.02911128 -0.016136024 -0.014747607 -19.280373 0 686900 -19.280373 -19.280373 0.0021564024 0.0068201212 0.0022136335 -0.0025645474 -19.280373 0 687000 -19.280373 -19.280373 -0.0068636437 -0.0027874933 -0.012739154 -0.0050642835 -19.280373 0 687100 -19.280373 -19.280373 0.0015659487 0.0057553549 -0.010408458 0.0093509496 -19.280373 0 687200 -19.280373 -19.280373 0.0012894626 0.0021988972 5.1916492e-05 0.001617574 -19.280373 0 687300 -19.280373 -19.280373 -0.0001960339 -0.00033204629 -6.5093463e-05 -0.00019096194 -19.280373 0 687400 -19.280373 -19.280373 -1.4587136e-06 -7.4542273e-05 6.6694171e-05 3.4719612e-06 -19.280373 0 687500 -19.280373 -19.280373 0.00014256335 6.192738e-05 0.0002125513 0.00015321137 -19.280373 0 687575 -19.280373 -19.280373 3.4895293e-10 -5.3881038e-08 2.4524109e-10 5.4682655e-08 -19.280373 0 Loop time of 6.65841 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2799214952 -19.280372647 -19.280372647 Force two-norm initial, final = 0.113069 5.97937e-08 Force max component initial, final = 0.104097 1.33413e-08 Final line search alpha, max atom move = 0.5 6.67063e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4205 | 6.4205 | 6.4205 | 0.0 | 96.43 Neigh | 0.03482 | 0.03482 | 0.03482 | 0.0 | 0.52 Comm | 0.052224 | 0.052224 | 0.052224 | 0.0 | 0.78 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.001106 | 0.001106 | 0.001106 | 0.0 | 0.02 Other | | 0.1495 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43624 ave 43624 max 43624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43624 Ave neighs/atom = 376.069 Neighbor list builds = 39 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687575 -19.285118 -19.285118 -5.5018787 6.6279445 -6.9437147 -16.189866 -19.285118 0 687600 -19.285281 -19.285281 -0.53757332 -2.5079166 3.3898397 -2.4946431 -19.285281 0 687700 -19.285314 -19.285314 0.40069543 0.28550151 0.30054952 0.61603524 -19.285314 0 687800 -19.285315 -19.285315 0.020545043 -0.10626016 0.092398756 0.075496535 -19.285315 0 687900 -19.285316 -19.285316 -0.10877265 -0.25472782 -0.0095384486 -0.062051668 -19.285316 0 688000 -19.285317 -19.285317 0.0061460703 0.0066932486 0.0086651889 0.0030797736 -19.285317 0 688100 -19.285317 -19.285317 -0.0084647935 -0.0021083319 0.014833564 -0.038119613 -19.285317 0 688200 -19.285317 -19.285317 0.010131144 0.0061291543 0.0051385409 0.019125735 -19.285317 0 688300 -19.285317 -19.285317 -1.3547971e-07 9.1028106e-07 5.6801338e-07 -1.8847336e-06 -19.285317 0 688400 -19.285317 -19.285317 -0.0024436346 -0.0021628545 -0.0047900936 -0.00037795576 -19.285317 0 688500 -19.285317 -19.285317 0.00066253079 0.0007564731 0.00031256379 0.00091855546 -19.285317 0 688600 -19.285317 -19.285317 -4.7205552e-05 -0.00016832412 0.00014799043 -0.00012128297 -19.285317 0 688700 -19.285317 -19.285317 2.2220054e-05 5.3975459e-05 8.4765544e-05 -7.208084e-05 -19.285317 0 688800 -19.285317 -19.285317 2.8607652e-05 8.4257614e-05 -8.2000425e-06 9.7653857e-06 -19.285317 0 688854 -19.285317 -19.285317 2.9469318e-06 9.8530468e-07 -9.9859891e-06 1.784148e-05 -19.285317 0 Loop time of 8.07477 on 1 procs for 1279 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2851181517 -19.2853167774 -19.2853167774 Force two-norm initial, final = 0.0801705 1.01184e-07 Force max component initial, final = 0.0680334 7.49778e-08 Final line search alpha, max atom move = 1 7.49778e-08 Iterations, force evaluations = 1279 2553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8004 | 7.8004 | 7.8004 | 0.0 | 96.60 Neigh | 0.02862 | 0.02862 | 0.02862 | 0.0 | 0.35 Comm | 0.062507 | 0.062507 | 0.062507 | 0.0 | 0.77 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.00 Modify | 0.0014904 | 0.0014904 | 0.0014904 | 0.0 | 0.02 Other | | 0.1814 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43624 ave 43624 max 43624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43624 Ave neighs/atom = 376.069 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688854 -19.285997 -19.285997 -0.67913998 6.7016548 -6.1352885 -2.6037862 -19.285997 0 688900 -19.286006 -19.286006 -0.0088402271 0.032426311 0.18223237 -0.24117936 -19.286006 0 689000 -19.286006 -19.286006 0.0092120791 0.013178791 0.010527235 0.0039302117 -19.286006 0 689100 -19.286006 -19.286006 -0.0022346181 0.020762979 -0.036498766 0.0090319327 -19.286006 0 689200 -19.286006 -19.286006 0.0016311338 0.00062391764 -0.00045791862 0.0047274023 -19.286006 0 689300 -19.286006 -19.286006 -7.0235389e-05 -0.00013000907 -6.3748598e-05 -1.6948499e-05 -19.286006 0 689400 -19.286006 -19.286006 3.2416332e-06 4.9452443e-07 1.6987645e-06 7.5316106e-06 -19.286006 0 689500 -19.286006 -19.286006 2.6749034e-07 5.5828494e-07 2.4578641e-07 -1.6003236e-09 -19.286006 0 689567 -19.286006 -19.286006 2.0258582e-10 2.3097861e-09 2.3735861e-09 -4.0756148e-09 -19.286006 0 Loop time of 4.52258 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2859971662 -19.2860059775 -19.2860059775 Force two-norm initial, final = 0.0397681 4.202e-11 Force max component initial, final = 0.0281571 1.7124e-11 Final line search alpha, max atom move = 0.5 8.56201e-12 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3863 | 4.3863 | 4.3863 | 0.0 | 96.99 Neigh | 0.0019 | 0.0019 | 0.0019 | 0.0 | 0.04 Comm | 0.033081 | 0.033081 | 0.033081 | 0.0 | 0.73 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.02 Other | | 0.1004 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43528 ave 43528 max 43528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43528 Ave neighs/atom = 375.241 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689567 -19.281447 -19.281447 5.4118205 6.07259 -4.6691865 14.832058 -19.281447 0 689600 -19.281586 -19.281586 -0.1218639 -0.041437503 -0.04796015 -0.27619403 -19.281586 0 689700 -19.281598 -19.281598 -0.00064025608 -0.0027871725 0.0010852114 -0.00021880715 -19.281598 0 689800 -19.281598 -19.281598 0.0074500411 -0.011042584 -0.02690876 0.060301468 -19.281598 0 689900 -19.281598 -19.281598 -0.0012482373 -0.010070271 -0.0095276668 0.015853225 -19.281598 0 690000 -19.281598 -19.281598 0.00046126476 0.00043578136 0.0008337256 0.00011428733 -19.281598 0 690100 -19.281598 -19.281598 -7.1311421e-05 0.0010675168 0.00058363436 -0.0018650854 -19.281598 0 690123 -19.281598 -19.281598 -0.00030560532 -0.00014696519 -0.00035996229 -0.00040988848 -19.281598 0 Loop time of 3.51344 on 1 procs for 556 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2814474982 -19.2815983097 -19.2815983097 Force two-norm initial, final = 0.0711655 2.43767e-06 Force max component initial, final = 0.0623157 1.72205e-06 Final line search alpha, max atom move = 1 1.72205e-06 Iterations, force evaluations = 556 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3858 | 3.3858 | 3.3858 | 0.0 | 96.37 Neigh | 0.021903 | 0.021903 | 0.021903 | 0.0 | 0.62 Comm | 0.027289 | 0.027289 | 0.027289 | 0.0 | 0.78 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.00 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.02 Other | | 0.0777 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43496 ave 43496 max 43496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43496 Ave neighs/atom = 374.966 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690123 -19.27193 -19.27193 11.399153 4.8220494 -2.9665701 32.34198 -19.27193 0 690200 -19.272587 -19.272587 0.027055051 -0.64424879 0.19818126 0.52723268 -19.272587 0 690300 -19.272598 -19.272598 0.0040786997 0.012239188 0.011336939 -0.011340028 -19.272598 0 690400 -19.272598 -19.272598 -0.0086851609 -0.0055964854 0.023114509 -0.043573506 -19.272598 0 690500 -19.272598 -19.272598 0.0021185524 0.0021246733 0.0030908258 0.0011401582 -19.272598 0 690600 -19.272598 -19.272598 0.00059647093 0.00098791747 -0.00023492304 0.0010364184 -19.272598 0 690700 -19.272598 -19.272598 -1.8486222e-06 -1.2279448e-05 1.7614865e-06 4.9720952e-06 -19.272598 0 690800 -19.272598 -19.272598 -1.0375699e-06 -8.1858841e-07 -1.3618371e-06 -9.3228429e-07 -19.272598 0 690851 -19.272598 -19.272598 1.2724318e-08 4.2772771e-08 -1.5639201e-08 1.1039384e-08 -19.272598 0 Loop time of 4.60431 on 1 procs for 728 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2719299057 -19.2725980122 -19.2725980122 Force two-norm initial, final = 0.140419 2.81325e-10 Force max component initial, final = 0.135903 1.79797e-10 Final line search alpha, max atom move = 0.5 8.98985e-11 Iterations, force evaluations = 728 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4219 | 4.4219 | 4.4219 | 0.0 | 96.04 Neigh | 0.043149 | 0.043149 | 0.043149 | 0.0 | 0.94 Comm | 0.036749 | 0.036749 | 0.036749 | 0.0 | 0.80 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.00 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.02 Other | | 0.1016 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43490 ave 43490 max 43490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43490 Ave neighs/atom = 374.914 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690851 -19.259283 -19.259283 15.833358 2.9501621 -1.2211642 45.771076 -19.259283 0 690900 -19.260459 -19.260459 -0.62144531 -0.95819926 -0.59664201 -0.30949466 -19.260459 0 691000 -19.260542 -19.260542 -0.096989684 -0.11619825 -0.084229961 -0.090540839 -19.260542 0 691100 -19.260543 -19.260543 0.098810154 0.12110175 0.099739555 0.075589156 -19.260543 0 691200 -19.260543 -19.260543 -0.0037026661 -0.0046873515 -0.13945997 0.13303932 -19.260543 0 691300 -19.260543 -19.260543 -0.0037594838 -0.0042162739 -0.005706871 -0.0013553066 -19.260543 0 691400 -19.260543 -19.260543 0.00022429557 0.00023070444 0.00017754405 0.00026463822 -19.260543 0 691500 -19.260543 -19.260543 1.3825838e-05 2.1948978e-05 1.5573165e-05 3.9553718e-06 -19.260543 0 691600 -19.260543 -19.260543 2.3218771e-07 6.4874458e-07 -1.1710305e-08 5.9528856e-08 -19.260543 0 Loop time of 4.81475 on 1 procs for 749 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2592832816 -19.2605430435 -19.2605430435 Force two-norm initial, final = 0.196276 3.74844e-09 Force max component initial, final = 0.192394 2.72842e-09 Final line search alpha, max atom move = 0.5 1.36421e-09 Iterations, force evaluations = 749 1495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6104 | 4.6104 | 4.6104 | 0.0 | 95.76 Neigh | 0.057957 | 0.057957 | 0.057957 | 0.0 | 1.20 Comm | 0.039008 | 0.039008 | 0.039008 | 0.0 | 0.81 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.00 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.02 Other | | 0.1064 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43514 ave 43514 max 43514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43514 Ave neighs/atom = 375.121 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691600 -19.245565 -19.245565 17.666927 0.70173959 0.044063439 52.254978 -19.245565 0 691700 -19.247153 -19.247153 -0.4589671 -1.0427399 -0.30515265 -0.029008778 -19.247153 0 691800 -19.247171 -19.247171 -0.12859347 -0.5416803 -0.062852875 0.21875277 -19.247171 0 691900 -19.247171 -19.247171 -0.060989316 -0.091199002 -0.12282373 0.031054782 -19.247171 0 692000 -19.247172 -19.247172 -0.062741484 -0.047247826 -0.098518124 -0.042458501 -19.247172 0 692100 -19.247172 -19.247172 0.011079986 0.0078275473 0.0156948 0.0097176097 -19.247172 0 692200 -19.247172 -19.247172 0.0021201526 0.00205959 0.0025000675 0.0018008002 -19.247172 0 692300 -19.247172 -19.247172 0.00011806236 5.3742924e-05 0.00018656718 0.00011387699 -19.247172 0 692306 -19.247172 -19.247172 1.4111274e-06 1.2680344e-06 -2.0101746e-07 3.1663652e-06 -19.247172 0 Loop time of 4.49183 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2455650606 -19.2471717638 -19.2471717638 Force two-norm initial, final = 0.22365 3.31637e-07 Force max component initial, final = 0.219747 7.84998e-08 Final line search alpha, max atom move = 0.5 3.92499e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2894 | 4.2894 | 4.2894 | 0.0 | 95.49 Neigh | 0.063704 | 0.063704 | 0.063704 | 0.0 | 1.42 Comm | 0.037759 | 0.037759 | 0.037759 | 0.0 | 0.84 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.02 Other | | 0.1 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 70 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692306 -19.232207 -19.232207 17.813174 -0.87613352 0.61935671 53.696299 -19.232207 0 692400 -19.233829 -19.233829 0.54038997 0.10273254 0.87131226 0.64712511 -19.233829 0 692500 -19.233858 -19.233858 0.0017038173 -0.0035101227 -0.0058380701 0.014459645 -19.233858 0 692600 -19.233858 -19.233858 0.0011268351 0.0018498388 0.0083965864 -0.00686592 -19.233858 0 692700 -19.233858 -19.233858 -0.0062802937 -0.0075570289 -0.01078776 -0.00049609262 -19.233858 0 692800 -19.233858 -19.233858 -0.0011269847 0.0010309362 0.0046992013 -0.0091110917 -19.233858 0 692900 -19.233858 -19.233858 0.00064310149 0.00036887987 0.00063152294 0.00092890165 -19.233858 0 693000 -19.233858 -19.233858 -0.00021521544 -0.00036362059 -0.0002923683 1.0342559e-05 -19.233858 0 693100 -19.233858 -19.233858 -1.2282684e-05 -4.8718958e-05 -5.5383702e-05 6.725461e-05 -19.233858 0 693200 -19.233858 -19.233858 5.6398238e-05 9.6725506e-05 3.5072857e-05 3.739635e-05 -19.233858 0 693300 -19.233858 -19.233858 -6.6194512e-06 7.6337592e-07 -9.3590044e-06 -1.1262725e-05 -19.233858 0 693363 -19.233858 -19.233858 8.1524794e-09 7.0878234e-07 -6.650506e-07 -1.92743e-08 -19.233858 0 Loop time of 6.70665 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2322074065 -19.233857884 -19.233857884 Force two-norm initial, final = 0.229846 5.67383e-09 Force max component initial, final = 0.225925 2.98413e-09 Final line search alpha, max atom move = 0.5 1.49207e-09 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4415 | 6.4415 | 6.4415 | 0.0 | 96.05 Neigh | 0.058961 | 0.058961 | 0.058961 | 0.0 | 0.88 Comm | 0.053885 | 0.053885 | 0.053885 | 0.0 | 0.80 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.00 Modify | 0.0012195 | 0.0012195 | 0.0012195 | 0.0 | 0.02 Other | | 0.1508 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693363 -19.219947 -19.219947 16.897027 -1.79866 1.0507714 51.43897 -19.219947 0 693400 -19.221301 -19.221301 -0.10006706 -2.3699263 3.4197695 -1.3500444 -19.221301 0 693500 -19.221436 -19.221436 0.10585392 0.16626905 0.0063470145 0.1449457 -19.221436 0 693600 -19.221437 -19.221437 -0.03331192 -0.085773809 -0.022769184 0.0086072327 -19.221437 0 693700 -19.221437 -19.221437 0.017786073 -0.078823213 0.098184566 0.033996866 -19.221437 0 693800 -19.221437 -19.221437 -0.069003833 -0.040386789 -0.069919832 -0.096704879 -19.221437 0 693900 -19.221437 -19.221437 -0.006593204 0.0012833751 -0.0068785057 -0.014184482 -19.221437 0 694000 -19.221437 -19.221437 -0.0042891531 7.365536e-05 0.0013436931 -0.014284808 -19.221437 0 694100 -19.221437 -19.221437 -0.0089269582 0.0011755241 -0.0034437342 -0.024512665 -19.221437 0 694200 -19.221437 -19.221437 -0.0037977605 0.0015858025 -0.00014710972 -0.012831974 -19.221437 0 694300 -19.221437 -19.221437 -0.0045212852 -0.00017253953 0.00016068109 -0.013551997 -19.221437 0 694400 -19.221437 -19.221437 -0.0045229071 -0.00095378471 0.00036744995 -0.012982386 -19.221437 0 694500 -19.221437 -19.221437 0.0016348376 0.00080404366 0.0013906199 0.002709849 -19.221437 0 694600 -19.221437 -19.221437 -0.00079723343 -0.00079640091 -0.00048698095 -0.0011083184 -19.221437 0 694606 -19.221437 -19.221437 5.6740046e-05 -0.00045705503 -0.00012375555 0.00075103071 -19.221437 0 Loop time of 7.86801 on 1 procs for 1243 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2199472115 -19.2214370313 -19.2214370313 Force two-norm initial, final = 0.220305 3.81833e-06 Force max component initial, final = 0.216544 3.16151e-06 Final line search alpha, max atom move = 1 3.16151e-06 Iterations, force evaluations = 1243 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5704 | 7.5704 | 7.5704 | 0.0 | 96.22 Neigh | 0.055993 | 0.055993 | 0.055993 | 0.0 | 0.71 Comm | 0.062907 | 0.062907 | 0.062907 | 0.0 | 0.80 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0014498 | 0.0014498 | 0.0014498 | 0.0 | 0.02 Other | | 0.1769 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 65 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694606 -19.217913 -19.217913 4.2759381 1.038891 -1.4380105 13.226934 -19.217913 0 694700 -19.218017 -19.218017 0.10820076 -0.15201297 0.11196919 0.36464604 -19.218017 0 694800 -19.218022 -19.218022 0.47182944 0.22213274 0.68841953 0.50493604 -19.218022 0 694900 -19.218023 -19.218023 -0.0086176506 -0.034586082 -0.018873441 0.027606571 -19.218023 0 695000 -19.218023 -19.218023 -0.0021833885 -0.0087728533 0.0022642676 -4.1579736e-05 -19.218023 0 695100 -19.218023 -19.218023 2.3280815e-05 -0.0021168159 0.0017042868 0.00048237152 -19.218023 0 695200 -19.218023 -19.218023 -0.0011240974 0.0020012516 -0.002558121 -0.0028154227 -19.218023 0 695300 -19.218023 -19.218023 -0.00012488105 4.1610006e-05 -0.00030704123 -0.00010921192 -19.218023 0 695400 -19.218023 -19.218023 0.0016094971 0.0026729194 0.0022190116 -6.3439559e-05 -19.218023 0 695438 -19.218023 -19.218023 0.00031566126 0.00030152206 0.00080670753 -0.00016124582 -19.218023 0 Loop time of 5.15567 on 1 procs for 832 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2179129281 -19.2180231108 -19.2180231108 Force two-norm initial, final = 0.0571205 3.83376e-06 Force max component initial, final = 0.0557113 3.39839e-06 Final line search alpha, max atom move = 1 3.39839e-06 Iterations, force evaluations = 832 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9858 | 4.9858 | 4.9858 | 0.0 | 96.70 Neigh | 0.013696 | 0.013696 | 0.013696 | 0.0 | 0.27 Comm | 0.039311 | 0.039311 | 0.039311 | 0.0 | 0.76 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.02 Other | | 0.1158 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695438 -19.205695 -19.205695 15.419103 -1.9554916 0.80972019 47.403081 -19.205695 0 695500 -19.206908 -19.206908 0.34303019 0.24028587 0.24731111 0.54149361 -19.206908 0 695600 -19.206943 -19.206943 -0.042912357 -0.1926104 -0.035986435 0.099859758 -19.206943 0 695700 -19.206943 -19.206943 0.011838154 0.0041067345 0.03054267 0.00086505717 -19.206943 0 695800 -19.206943 -19.206943 0.011746469 0.038380924 0.040407503 -0.043549022 -19.206943 0 695900 -19.206943 -19.206943 -0.000486236 0.0066635153 0.018457473 -0.026579697 -19.206943 0 696000 -19.206943 -19.206943 0.0015113033 0.00072812851 0.0016200923 0.0021856891 -19.206943 0 696009 -19.206943 -19.206943 -0.00035621789 -0.00026159129 -0.00041492795 -0.00039213443 -19.206943 0 Loop time of 3.62896 on 1 procs for 571 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2056953577 -19.2069430165 -19.2069430165 Force two-norm initial, final = 0.203047 2.7937e-06 Force max component initial, final = 0.19969 1.74871e-06 Final line search alpha, max atom move = 1 1.74871e-06 Iterations, force evaluations = 571 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4771 | 3.4771 | 3.4771 | 0.0 | 95.82 Neigh | 0.039662 | 0.039662 | 0.039662 | 0.0 | 1.09 Comm | 0.030215 | 0.030215 | 0.030215 | 0.0 | 0.83 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.00 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.02 Other | | 0.08116 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696009 -19.196522 -19.196522 12.971686 -2.6568962 0.75939625 40.812558 -19.196522 0 696100 -19.197445 -19.197445 -0.21385033 -0.1369947 -0.15584596 -0.34871034 -19.197445 0 696200 -19.197457 -19.197457 0.1193909 0.044985056 0.23102563 0.082162018 -19.197457 0 696300 -19.197458 -19.197458 -0.07806474 0.023299317 -0.18275366 -0.074739876 -19.197458 0 696400 -19.197458 -19.197458 0.035540454 0.047623256 0.026971383 0.032026724 -19.197458 0 696500 -19.197458 -19.197458 -0.018461044 -0.017299857 -0.012853442 -0.025229834 -19.197458 0 696600 -19.197458 -19.197458 0.0067902804 0.0056829595 -0.00091254402 0.015600426 -19.197458 0 696700 -19.197458 -19.197458 -0.0034991753 -0.00912372 0.013726054 -0.01509986 -19.197458 0 696800 -19.197458 -19.197458 -0.00013564092 0.00062201253 -0.0034973395 0.0024684042 -19.197458 0 696831 -19.197458 -19.197458 -1.2426189e-05 -4.8981196e-06 0.00010776409 -0.00014014453 -19.197458 0 Loop time of 5.20673 on 1 procs for 822 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1965223165 -19.1974577166 -19.1974577166 Force two-norm initial, final = 0.175087 9.40637e-07 Force max component initial, final = 0.172014 5.90666e-07 Final line search alpha, max atom move = 1 5.90666e-07 Iterations, force evaluations = 822 1641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0021 | 5.0021 | 5.0021 | 0.0 | 96.07 Neigh | 0.04617 | 0.04617 | 0.04617 | 0.0 | 0.89 Comm | 0.041887 | 0.041887 | 0.041887 | 0.0 | 0.80 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.00 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.02 Other | | 0.1156 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696831 -19.18891 -19.18891 10.756249 -2.6561315 0.71922668 34.20565 -19.18891 0 696900 -19.189561 -19.189561 0.99864768 0.54420845 0.91480492 1.5369297 -19.189561 0 697000 -19.189572 -19.189572 0.12094369 0.12754467 0.18879167 0.04649473 -19.189572 0 697100 -19.189572 -19.189572 0.03411584 -0.012712782 0.0028954653 0.11216484 -19.189572 0 697200 -19.189572 -19.189572 0.0006408771 0.0013979039 0.0011404254 -0.00061569807 -19.189572 0 697300 -19.189572 -19.189572 0.001609609 0.0003163106 -0.0026436533 0.0071561699 -19.189572 0 697400 -19.189572 -19.189572 3.0388242e-05 -0.00029801622 0.00023357712 0.00015560383 -19.189572 0 697500 -19.189572 -19.189572 0.00052187822 0.00019719886 0.0019040149 -0.00053557911 -19.189572 0 697600 -19.189572 -19.189572 -0.00012608278 -0.00019700117 -5.0741761e-05 -0.00013050542 -19.189572 0 697660 -19.189572 -19.189572 2.0886576e-07 -1.1735297e-08 3.9431415e-07 2.4401842e-07 -19.189572 0 Loop time of 5.07429 on 1 procs for 829 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1889095017 -19.1895721784 -19.1895721784 Force two-norm initial, final = 0.146894 3.82971e-09 Force max component initial, final = 0.144231 1.66322e-09 Final line search alpha, max atom move = 0.5 8.31612e-10 Iterations, force evaluations = 829 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8857 | 4.8857 | 4.8857 | 0.0 | 96.28 Neigh | 0.035318 | 0.035318 | 0.035318 | 0.0 | 0.70 Comm | 0.040029 | 0.040029 | 0.040029 | 0.0 | 0.79 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.00 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.02 Other | | 0.1122 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697660 -19.182801 -19.182801 8.479941 -2.4675694 0.50528563 27.402107 -19.182801 0 697700 -19.183211 -19.183211 0.88067027 0.11837982 1.4740383 1.0495927 -19.183211 0 697800 -19.183234 -19.183234 -0.43943045 -0.30432349 -0.5766088 -0.43735906 -19.183234 0 697900 -19.183235 -19.183235 0.18546586 0.28842351 0.10059072 0.16738336 -19.183235 0 698000 -19.183236 -19.183236 -0.065635556 -0.16523555 -0.01468221 -0.016988911 -19.183236 0 698100 -19.183236 -19.183236 0.0011514583 0.026427852 0.0058262752 -0.028799753 -19.183236 0 698200 -19.183236 -19.183236 0.0044848712 0.0070917797 0.00031026732 0.0060525666 -19.183236 0 698300 -19.183236 -19.183236 -0.00014515895 -0.00022538795 -7.2736007e-05 -0.0001373529 -19.183236 0 698365 -19.183236 -19.183236 -1.2704296e-06 1.1498407e-06 9.192804e-06 -1.4153934e-05 -19.183236 0 Loop time of 4.50246 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1828014955 -19.1832360275 -19.1832360275 Force two-norm initial, final = 0.117819 8.74856e-08 Force max component initial, final = 0.115587 5.9704e-08 Final line search alpha, max atom move = 0.5 2.9852e-08 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.344 | 4.344 | 4.344 | 0.0 | 96.48 Neigh | 0.022303 | 0.022303 | 0.022303 | 0.0 | 0.50 Comm | 0.03464 | 0.03464 | 0.03464 | 0.0 | 0.77 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.00 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.02 Other | | 0.1006 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698365 -19.178144 -19.178144 6.4318247 -2.0469977 0.45367735 20.888795 -19.178144 0 698400 -19.178387 -19.178387 0.69604971 2.8490807 1.7094884 -2.4704199 -19.178387 0 698500 -19.1784 -19.1784 0.0036461034 0.31213969 0.32940239 -0.63060377 -19.1784 0 698600 -19.1784 -19.1784 -0.040801589 0.028191333 0.048119048 -0.19871515 -19.1784 0 698700 -19.1784 -19.1784 0.061864012 0.16118145 0.023645032 0.00076554944 -19.1784 0 698800 -19.1784 -19.1784 -0.0095674043 -0.0012004133 -0.025109084 -0.002392716 -19.1784 0 698900 -19.1784 -19.1784 -0.0019044053 -0.0057408843 0.0071614474 -0.007133779 -19.1784 0 699000 -19.1784 -19.1784 -0.0010699695 -0.0002674905 -0.0032215062 0.00027908817 -19.1784 0 699056 -19.1784 -19.1784 -0.00012009203 0.00026301439 -0.00069695175 7.3661278e-05 -19.1784 0 Loop time of 4.32087 on 1 procs for 691 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1781443748 -19.1784004927 -19.1784004927 Force two-norm initial, final = 0.0898988 3.25814e-06 Force max component initial, final = 0.0881404 2.94143e-06 Final line search alpha, max atom move = 1 2.94143e-06 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1688 | 4.1688 | 4.1688 | 0.0 | 96.48 Neigh | 0.021711 | 0.021711 | 0.021711 | 0.0 | 0.50 Comm | 0.033484 | 0.033484 | 0.033484 | 0.0 | 0.77 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.02 Other | | 0.09598 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699056 -19.174876 -19.174876 4.6279373 -1.3319904 0.42491135 14.790891 -19.174876 0 699100 -19.174994 -19.174994 0.60823866 0.47628576 0.88273824 0.46569196 -19.174994 0 699200 -19.175002 -19.175002 -0.24877622 -0.27596178 0.084034542 -0.55440144 -19.175002 0 699300 -19.175004 -19.175004 0.19003837 0.087168247 0.12600383 0.35694302 -19.175004 0 699400 -19.175004 -19.175004 -0.01868229 -0.026818338 -0.0932672 0.064038669 -19.175004 0 699500 -19.175005 -19.175005 0.0074174583 0.0033168353 0.008870983 0.010064557 -19.175005 0 699600 -19.175005 -19.175005 -0.00057983619 0.0073453722 -0.018672358 0.0095874777 -19.175005 0 699700 -19.175005 -19.175005 -0.0048882561 -0.0013335638 -0.011027231 -0.0023039731 -19.175005 0 699800 -19.175005 -19.175005 0.0019727482 0.00063991042 -0.0070148907 0.012293225 -19.175005 0 699900 -19.175005 -19.175005 -0.0013087745 -0.0020576112 0.00032639903 -0.0021951112 -19.175005 0 700000 -19.175005 -19.175005 4.663214e-05 0.00014976924 -0.00012463421 0.00011476139 -19.175005 0 700100 -19.175005 -19.175005 -3.5496161e-06 -5.7803137e-06 1.1909745e-06 -6.0595091e-06 -19.175005 0 700200 -19.175005 -19.175005 3.1336175e-07 5.374839e-07 -2.6568153e-08 4.291695e-07 -19.175005 0 700300 -19.175005 -19.175005 4.2185935e-09 -3.8431804e-09 1.9523296e-09 1.4546631e-08 -19.175005 0 700376 -19.175005 -19.175005 1.1384547e-10 2.5740849e-11 1.2399299e-10 1.9180256e-10 -19.175005 0 Loop time of 8.28047 on 1 procs for 1320 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1748762081 -19.1750049627 -19.1750049627 Force two-norm initial, final = 0.063609 1.16789e-12 Force max component initial, final = 0.0624253 8.0951e-13 Final line search alpha, max atom move = 1 8.0951e-13 Iterations, force evaluations = 1320 2638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0073 | 8.0073 | 8.0073 | 0.0 | 96.70 Neigh | 0.021062 | 0.021062 | 0.021062 | 0.0 | 0.25 Comm | 0.063573 | 0.063573 | 0.063573 | 0.0 | 0.77 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.0014479 | 0.0014479 | 0.0014479 | 0.0 | 0.02 Other | | 0.1868 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700376 -19.172951 -19.172951 2.7612367 -0.65787636 0.2191361 8.7224504 -19.172951 0 700400 -19.172991 -19.172991 0.3322569 0.51081966 -1.4514208 1.9373718 -19.172991 0 700500 -19.172997 -19.172997 0.0051316138 -0.0082827285 0.015003425 0.0086741451 -19.172997 0 700600 -19.172997 -19.172997 0.00019836318 0.001789582 -0.010663634 0.0094691414 -19.172997 0 700700 -19.172997 -19.172997 -0.00040086436 0.00012047371 -0.0010772298 -0.00024583705 -19.172997 0 700800 -19.172997 -19.172997 -0.00019088021 -0.00034347744 -7.7471628e-05 -0.00015169155 -19.172997 0 700900 -19.172997 -19.172997 -4.6489647e-05 4.1575658e-08 -7.257211e-05 -6.6938406e-05 -19.172997 0 701000 -19.172997 -19.172997 1.9265831e-06 1.1426528e-05 -3.7346863e-06 -1.912092e-06 -19.172997 0 701082 -19.172997 -19.172997 -1.0251463e-09 -5.672473e-09 -9.1822741e-10 3.5152614e-09 -19.172997 0 Loop time of 4.41801 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1729514618 -19.1729966953 -19.1729966953 Force two-norm initial, final = 0.0374613 1.20682e-09 Force max component initial, final = 0.0368198 2.6603e-10 Final line search alpha, max atom move = 0.5 1.33015e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2722 | 4.2722 | 4.2722 | 0.0 | 96.70 Neigh | 0.011405 | 0.011405 | 0.011405 | 0.0 | 0.26 Comm | 0.033919 | 0.033919 | 0.033919 | 0.0 | 0.77 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.02 Other | | 0.09956 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701082 -19.172356 -19.172356 0.81003274 -0.36031745 0.055184048 2.7352316 -19.172356 0 701100 -19.17236 -19.17236 -0.41843734 -0.40843219 -0.1188049 -0.72807494 -19.17236 0 701200 -19.172361 -19.172361 0.035322315 -0.024808293 0.11891349 0.011861746 -19.172361 0 701300 -19.172361 -19.172361 0.019850494 -0.016255941 0.055275 0.020532424 -19.172361 0 701400 -19.172361 -19.172361 0.0072978718 -0.0041809233 0.014840553 0.011233986 -19.172361 0 701500 -19.172361 -19.172361 -0.00034242013 0.00055934578 0.001064388 -0.0026509942 -19.172361 0 701600 -19.172361 -19.172361 -0.0010610616 9.073749e-05 -0.003007027 -0.00026689544 -19.172361 0 701700 -19.172361 -19.172361 -0.00024507553 -0.0017130036 0.0010621628 -8.4385737e-05 -19.172361 0 701800 -19.172361 -19.172361 3.5612716e-05 2.8996113e-07 3.0249926e-06 0.0001035232 -19.172361 0 701900 -19.172361 -19.172361 -0.00012585255 -0.00021586231 -0.00020920063 4.7505301e-05 -19.172361 0 702000 -19.172361 -19.172361 -0.00015639581 -9.5388197e-05 -9.4043821e-05 -0.00027975541 -19.172361 0 702100 -19.172361 -19.172361 6.5847883e-06 2.7173951e-05 3.0037797e-05 -3.7457382e-05 -19.172361 0 702149 -19.172361 -19.172361 -9.9701355e-07 -3.9539866e-07 -1.3564566e-06 -1.2391854e-06 -19.172361 0 Loop time of 6.58691 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1723563141 -19.1723608747 -19.1723608747 Force two-norm initial, final = 0.0118144 2.57817e-08 Force max component initial, final = 0.0115474 5.72674e-09 Final line search alpha, max atom move = 0.5 2.86337e-09 Iterations, force evaluations = 1067 2127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3832 | 6.3832 | 6.3832 | 0.0 | 96.91 Neigh | 0.0034759 | 0.0034759 | 0.0034759 | 0.0 | 0.05 Comm | 0.049839 | 0.049839 | 0.049839 | 0.0 | 0.76 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0011871 | 0.0011871 | 0.0011871 | 0.0 | 0.02 Other | | 0.149 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702149 -19.173078 -19.173078 -0.82291773 0.50191514 -0.018268856 -2.9523995 -19.173078 0 702200 -19.173083 -19.173083 -0.022604565 -0.060722794 0.11393627 -0.12102717 -19.173083 0 702300 -19.173084 -19.173084 -0.031165762 -0.018524909 -0.069676611 -0.0052957656 -19.173084 0 702400 -19.173084 -19.173084 -0.0075471985 -0.021440149 0.0098357367 -0.011037183 -19.173084 0 702500 -19.173084 -19.173084 -0.00026212501 0.00074245501 -0.00075246272 -0.00077636731 -19.173084 0 702600 -19.173084 -19.173084 0.00042973159 0.0010186421 0.00070080657 -0.00043025396 -19.173084 0 702700 -19.173084 -19.173084 -0.00021185524 -0.0002329658 -0.0003224868 -8.0113118e-05 -19.173084 0 702800 -19.173084 -19.173084 1.5864181e-05 -7.718949e-05 6.4224401e-05 6.0557632e-05 -19.173084 0 702900 -19.173084 -19.173084 3.9294166e-07 3.2959057e-06 -5.1269358e-07 -1.6043871e-06 -19.173084 0 703000 -19.173084 -19.173084 1.1655567e-07 1.5345233e-07 4.5588583e-08 1.506261e-07 -19.173084 0 703055 -19.173084 -19.173084 1.3561276e-08 3.3282938e-09 8.0686649e-09 2.9286871e-08 -19.173084 0 Loop time of 5.60255 on 1 procs for 906 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1730781301 -19.1730835986 -19.1730835986 Force two-norm initial, final = 0.0128235 1.52495e-10 Force max component initial, final = 0.0124646 1.23645e-10 Final line search alpha, max atom move = 1 1.23645e-10 Iterations, force evaluations = 906 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4285 | 5.4285 | 5.4285 | 0.0 | 96.89 Neigh | 0.0031958 | 0.0031958 | 0.0031958 | 0.0 | 0.06 Comm | 0.042374 | 0.042374 | 0.042374 | 0.0 | 0.76 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.02 Other | | 0.1273 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703055 -19.175118 -19.175118 -2.6734469 0.79674308 -0.20259141 -8.6144923 -19.175118 0 703100 -19.175163 -19.175163 -0.081941477 -0.10504646 0.037311443 -0.17808942 -19.175163 0 703200 -19.175165 -19.175165 -0.073677574 -0.049669244 -0.12537272 -0.045990762 -19.175165 0 703300 -19.175165 -19.175165 -0.016553411 -0.058833833 0.090657528 -0.081483929 -19.175165 0 703400 -19.175165 -19.175165 -0.0072201149 0.033454866 -0.0067852005 -0.048330011 -19.175165 0 703500 -19.175165 -19.175165 -0.00015931942 -0.00031919665 0.0005843977 -0.0007431593 -19.175165 0 703502 -19.175165 -19.175165 -0.0024412869 -0.00071689854 -0.0040680458 -0.0025389163 -19.175165 0 Loop time of 2.7653 on 1 procs for 447 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1751184094 -19.1751652238 -19.1751652238 Force two-norm initial, final = 0.037053 2.07851e-05 Force max component initial, final = 0.0363678 1.71724e-05 Final line search alpha, max atom move = 1 1.71724e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6704 | 2.6704 | 2.6704 | 0.0 | 96.57 Neigh | 0.011593 | 0.011593 | 0.011593 | 0.0 | 0.42 Comm | 0.021444 | 0.021444 | 0.021444 | 0.0 | 0.78 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.00 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.02 Other | | 0.06123 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703502 -19.178511 -19.178511 -4.2815812 1.3320983 -0.1702115 -14.00663 -19.178511 0 703600 -19.178636 -19.178636 -0.040911248 0.17002058 -0.17671542 -0.11603891 -19.178636 0 703700 -19.178637 -19.178637 -0.062943308 -0.010054119 -0.17509956 -0.0036762503 -19.178637 0 703800 -19.178638 -19.178638 0.032734021 -0.036328514 -0.0087895404 0.14332012 -19.178638 0 703900 -19.178638 -19.178638 -0.058602514 -0.045068579 -0.038915665 -0.091823298 -19.178638 0 704000 -19.178638 -19.178638 0.010077402 0.011833351 -0.001191593 0.019590447 -19.178638 0 704100 -19.178638 -19.178638 -0.00097182893 -0.0019772272 0.0046515182 -0.0055897778 -19.178638 0 704200 -19.178638 -19.178638 -5.2792995e-05 -4.3989723e-05 -0.00038664938 0.00027226012 -19.178638 0 704263 -19.178638 -19.178638 -9.7131686e-05 0.00012119874 -0.00021837101 -0.00019422279 -19.178638 0 Loop time of 4.81883 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1785112531 -19.1786382716 -19.1786382716 Force two-norm initial, final = 0.0602555 1.3698e-06 Force max component initial, final = 0.0591255 9.21651e-07 Final line search alpha, max atom move = 1 9.21651e-07 Iterations, force evaluations = 761 1521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6526 | 4.6526 | 4.6526 | 0.0 | 96.55 Neigh | 0.020892 | 0.020892 | 0.020892 | 0.0 | 0.43 Comm | 0.037305 | 0.037305 | 0.037305 | 0.0 | 0.77 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.02 Other | | 0.107 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704263 -19.183299 -19.183299 -6.1315288 1.5454997 -0.45473475 -19.485351 -19.183299 0 704300 -19.183527 -19.183527 -0.88147709 -0.96070314 -1.8057045 0.12197637 -19.183527 0 704400 -19.183548 -19.183548 0.058089345 -0.020817538 0.039035472 0.1560501 -19.183548 0 704500 -19.183548 -19.183548 0.064729731 -0.030574713 0.026853965 0.19790994 -19.183548 0 704600 -19.183548 -19.183548 0.010275757 0.033086227 -0.0022763701 1.7415075e-05 -19.183548 0 704700 -19.183548 -19.183548 0.013487615 0.01352018 0.01173536 0.015207303 -19.183548 0 704800 -19.183548 -19.183548 -0.0018961765 -0.0063447036 -0.0048588365 0.0055150106 -19.183548 0 704900 -19.183548 -19.183548 -0.0046331007 -0.0019654514 -0.0028073699 -0.0091264808 -19.183548 0 705000 -19.183548 -19.183548 -0.0015174601 -0.0023194603 -0.0013204129 -0.00091250703 -19.183548 0 705100 -19.183548 -19.183548 -0.0010638426 -0.00024090218 -0.001673026 -0.0012775998 -19.183548 0 705200 -19.183548 -19.183548 1.7742324e-05 0.00016248579 5.7521072e-05 -0.0001667799 -19.183548 0 705298 -19.183548 -19.183548 -0.00018161068 -0.00019591111 -0.00014372025 -0.00020520067 -19.183548 0 Loop time of 6.39013 on 1 procs for 1035 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1832985024 -19.1835480533 -19.1835480533 Force two-norm initial, final = 0.0837133 1.34752e-06 Force max component initial, final = 0.0822381 8.66048e-07 Final line search alpha, max atom move = 1 8.66048e-07 Iterations, force evaluations = 1035 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1744 | 6.1744 | 6.1744 | 0.0 | 96.62 Neigh | 0.024132 | 0.024132 | 0.024132 | 0.0 | 0.38 Comm | 0.048741 | 0.048741 | 0.048741 | 0.0 | 0.76 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.0011778 | 0.0011778 | 0.0011778 | 0.0 | 0.02 Other | | 0.1415 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705298 -19.189538 -19.189538 -7.7901179 1.9230159 -0.54825441 -24.745115 -19.189538 0 705300 -19.189558 -19.189558 -2.1474463 -2.6555291 -2.7464232 -1.0403865 -19.189558 0 705400 -19.189939 -19.189939 -0.17732348 -0.10085707 -0.25967931 -0.17143405 -19.189939 0 705500 -19.189947 -19.189947 -0.037496343 -0.056641063 0.10648276 -0.16233073 -19.189947 0 705600 -19.189948 -19.189948 -0.012624662 0.016888692 0.045713554 -0.10047623 -19.189948 0 705700 -19.189949 -19.189949 0.0069202112 -0.023932464 0.033303379 0.011389718 -19.189949 0 705800 -19.189949 -19.189949 -0.012178867 -0.020043767 -0.0053665594 -0.011126274 -19.189949 0 705900 -19.189949 -19.189949 5.5136192e-05 0.0012205462 0.00089671137 -0.001951849 -19.189949 0 706000 -19.189949 -19.189949 5.9863121e-05 1.844136e-05 0.00026054782 -9.939982e-05 -19.189949 0 706100 -19.189949 -19.189949 -4.2672698e-05 7.5366657e-05 1.5028352e-05 -0.0002184131 -19.189949 0 706117 -19.189949 -19.189949 4.1798348e-06 -0.00031552723 -0.00011509298 0.00044315972 -19.189949 0 Loop time of 5.18679 on 1 procs for 819 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1895375988 -19.1899487597 -19.1899487597 Force two-norm initial, final = 0.106287 2.36272e-06 Force max component initial, final = 0.104411 1.86989e-06 Final line search alpha, max atom move = 1 1.86989e-06 Iterations, force evaluations = 819 1637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9891 | 4.9891 | 4.9891 | 0.0 | 96.19 Neigh | 0.039829 | 0.039829 | 0.039829 | 0.0 | 0.77 Comm | 0.04111 | 0.04111 | 0.04111 | 0.0 | 0.79 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.00 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.02 Other | | 0.1156 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 46 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706117 -19.197297 -19.197297 -9.4394276 2.1344411 -0.70608578 -29.746638 -19.197297 0 706200 -19.197877 -19.197877 -0.44099167 0.91303441 -1.2503615 -0.98564797 -19.197877 0 706300 -19.197897 -19.197897 -0.39257398 -1.4716685 0.76606358 -0.47211697 -19.197897 0 706400 -19.197903 -19.197903 -0.096096142 0.10681522 -0.42331351 0.028209857 -19.197903 0 706500 -19.197907 -19.197907 -0.48641568 -0.7405889 -0.90014557 0.18148743 -19.197907 0 706600 -19.197908 -19.197908 0.062251061 -0.023104302 0.056217127 0.15364036 -19.197908 0 706700 -19.197908 -19.197908 0.00051079657 0.00097189565 0.00069389661 -0.00013340256 -19.197908 0 706800 -19.197908 -19.197908 0.00039091793 0.00037704641 -0.00019903093 0.0009947383 -19.197908 0 706823 -19.197908 -19.197908 2.6640544e-09 -1.7971871e-06 2.7901508e-06 -9.8497149e-07 -19.197908 0 Loop time of 4.37847 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.197297036 -19.1979077351 -19.1979077351 Force two-norm initial, final = 0.127721 3.46617e-07 Force max component initial, final = 0.125475 7.82129e-08 Final line search alpha, max atom move = 0.5 3.91064e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1907 | 4.1907 | 4.1907 | 0.0 | 95.71 Neigh | 0.053159 | 0.053159 | 0.053159 | 0.0 | 1.21 Comm | 0.036421 | 0.036421 | 0.036421 | 0.0 | 0.83 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.02 Other | | 0.09725 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706823 -19.206618 -19.206618 -11.122512 1.9950453 -0.65108485 -34.711496 -19.206618 0 706900 -19.20744 -19.20744 -0.29018706 0.2207922 -0.22059918 -0.87075419 -19.20744 0 707000 -19.207464 -19.207464 0.013665689 -0.027054844 -0.0020812362 0.070133148 -19.207464 0 707100 -19.207464 -19.207464 0.068218951 0.11262021 0.118121 -0.026084352 -19.207464 0 707200 -19.207465 -19.207465 0.0039416907 -0.01132001 0.029875459 -0.0067303767 -19.207465 0 707300 -19.207465 -19.207465 0.00081605448 0.00087743039 0.00057714133 0.00099359172 -19.207465 0 707363 -19.207465 -19.207465 0.0001728526 1.6361934e-05 0.00097976305 -0.0004775672 -19.207465 0 Loop time of 3.48578 on 1 procs for 540 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2066184384 -19.2074645999 -19.2074645999 Force two-norm initial, final = 0.148859 5.08861e-06 Force max component initial, final = 0.146361 4.12954e-06 Final line search alpha, max atom move = 1 4.12954e-06 Iterations, force evaluations = 540 1077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.327 | 3.327 | 3.327 | 0.0 | 95.44 Neigh | 0.051448 | 0.051448 | 0.051448 | 0.0 | 1.48 Comm | 0.029189 | 0.029189 | 0.029189 | 0.0 | 0.84 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.02 Other | | 0.07749 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707363 -19.217503 -19.217503 -12.74697 1.6451437 -0.73213372 -39.15392 -19.217503 0 707400 -19.218535 -19.218535 -5.305121 -3.3521219 -5.8310257 -6.7322155 -19.218535 0 707500 -19.218603 -19.218603 0.0098030907 -0.13213786 -0.063368748 0.22491588 -19.218603 0 707600 -19.218603 -19.218603 0.040702105 0.058618776 0.082620143 -0.019132604 -19.218603 0 707700 -19.218604 -19.218604 -0.090441016 -0.027222837 -0.003139537 -0.24096067 -19.218604 0 707800 -19.218604 -19.218604 0.0021971783 -0.03072374 0.019182524 0.018132751 -19.218604 0 707900 -19.218604 -19.218604 0.0014786349 0.0039791522 0.0018763786 -0.001419626 -19.218604 0 708000 -19.218604 -19.218604 0.0012579536 0.0008920899 0.00076016836 0.0021216026 -19.218604 0 708100 -19.218604 -19.218604 0.0011983877 0.0016542133 0.00071840994 0.0012225399 -19.218604 0 708106 -19.218604 -19.218604 -2.6138727e-05 -0.00065827689 0.00028975659 0.00029010412 -19.218604 0 Loop time of 4.4956 on 1 procs for 743 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2175031804 -19.2186040908 -19.2186040908 Force two-norm initial, final = 0.167763 3.30382e-06 Force max component initial, final = 0.165019 2.77279e-06 Final line search alpha, max atom move = 1 2.77279e-06 Iterations, force evaluations = 743 1483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3133 | 4.3133 | 4.3133 | 0.0 | 95.94 Neigh | 0.043363 | 0.043363 | 0.043363 | 0.0 | 0.96 Comm | 0.03695 | 0.03695 | 0.03695 | 0.0 | 0.82 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.02 Other | | 0.101 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 49 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708106 -19.229853 -19.229853 -14.206168 1.1276193 -0.69121155 -43.054913 -19.229853 0 708200 -19.231188 -19.231188 0.014970214 -0.16173352 0.48657916 -0.279935 -19.231188 0 708300 -19.231202 -19.231202 -0.42915204 0.058491557 -0.69128576 -0.65466193 -19.231202 0 708400 -19.231203 -19.231203 -0.052025205 -0.072353708 -0.009663782 -0.074058125 -19.231203 0 708500 -19.231204 -19.231204 0.028290666 -0.010230995 0.0064560646 0.088646927 -19.231204 0 708600 -19.231204 -19.231204 -0.00026862671 0.001166414 -0.0015058651 -0.00046642906 -19.231204 0 708700 -19.231204 -19.231204 -4.8619039e-05 4.8121434e-05 0.00026860054 -0.00046257909 -19.231204 0 708740 -19.231204 -19.231204 -0.00026255883 0.00023284681 -0.0012993029 0.00027877965 -19.231204 0 Loop time of 4.02949 on 1 procs for 634 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2298531821 -19.2312036656 -19.2312036656 Force two-norm initial, final = 0.184314 5.74766e-06 Force max component initial, final = 0.181369 5.47065e-06 Final line search alpha, max atom move = 1 5.47065e-06 Iterations, force evaluations = 634 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8539 | 3.8539 | 3.8539 | 0.0 | 95.64 Neigh | 0.051274 | 0.051274 | 0.051274 | 0.0 | 1.27 Comm | 0.03359 | 0.03359 | 0.03359 | 0.0 | 0.83 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.02 Other | | 0.08987 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 58 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708740 -19.243367 -19.243367 -14.962382 0.37613415 -0.34983928 -44.913442 -19.243367 0 708800 -19.244818 -19.244818 -1.9808108 -1.0041909 -0.57763791 -4.3606035 -19.244818 0 708900 -19.244877 -19.244877 -0.5047201 -0.70644493 -0.62480199 -0.18291337 -19.244877 0 709000 -19.244879 -19.244879 0.25180687 0.18760506 0.32131746 0.2464981 -19.244879 0 709100 -19.244881 -19.244881 0.064112596 0.19073218 0.26089892 -0.25929331 -19.244881 0 709200 -19.244882 -19.244882 0.037832161 -0.042320068 0.11725572 0.038560835 -19.244882 0 709300 -19.244882 -19.244882 -0.015976354 -0.0071922983 -0.021047832 -0.019688932 -19.244882 0 709400 -19.244882 -19.244882 -0.0039519579 -0.0064168464 -0.0025048664 -0.0029341611 -19.244882 0 709500 -19.244882 -19.244882 -0.00027161421 -0.00018611195 -0.00022497782 -0.00040375286 -19.244882 0 709600 -19.244882 -19.244882 -0.00053951033 -0.00075176593 -0.00095523651 8.8471447e-05 -19.244882 0 709700 -19.244882 -19.244882 4.2130504e-06 2.7286704e-05 -2.7429115e-05 1.2781563e-05 -19.244882 0 709800 -19.244882 -19.244882 7.0419895e-09 1.5716607e-09 1.3138667e-08 6.4156409e-09 -19.244882 0 709868 -19.244882 -19.244882 9.9828146e-08 8.5933071e-08 8.6133772e-08 1.2741759e-07 -19.244882 0 Loop time of 6.97378 on 1 procs for 1128 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2433670326 -19.2448823471 -19.2448823471 Force two-norm initial, final = 0.192223 7.50752e-10 Force max component initial, final = 0.189094 5.36481e-10 Final line search alpha, max atom move = 1 5.36481e-10 Iterations, force evaluations = 1128 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7018 | 6.7018 | 6.7018 | 0.0 | 96.10 Neigh | 0.058162 | 0.058162 | 0.058162 | 0.0 | 0.83 Comm | 0.056434 | 0.056434 | 0.056434 | 0.0 | 0.81 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.0012116 | 0.0012116 | 0.0012116 | 0.0 | 0.02 Other | | 0.1559 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709868 -19.257357 -19.257357 -15.117354 -1.026687 0.4237781 -44.749152 -19.257357 0 709900 -19.258789 -19.258789 0.57806636 1.6243549 -3.2764825 3.3863267 -19.258789 0 710000 -19.258886 -19.258886 -0.033457434 0.002397153 -0.041229485 -0.06153997 -19.258886 0 710100 -19.258888 -19.258888 -0.10532937 -0.28011837 0.012901188 -0.048770915 -19.258888 0 710200 -19.258889 -19.258889 -0.0031384496 -3.6637768e-06 -0.0052362477 -0.0041754375 -19.258889 0 710300 -19.258889 -19.258889 -0.00056454801 -0.0013346163 -0.0020298514 0.0016708237 -19.258889 0 710400 -19.258889 -19.258889 -0.0017105719 -0.0031598244 -0.0012463594 -0.00072553195 -19.258889 0 710500 -19.258889 -19.258889 -0.0010810431 -0.00051422769 -0.0022015473 -0.00052735437 -19.258889 0 710600 -19.258889 -19.258889 -0.00050203511 -0.00058859657 -0.0005518765 -0.00036563228 -19.258889 0 710614 -19.258889 -19.258889 -0.00043430604 -0.00040802774 -0.00055395676 -0.0003409336 -19.258889 0 Loop time of 4.72328 on 1 procs for 746 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2573566585 -19.2588885523 -19.2588885523 Force two-norm initial, final = 0.191556 3.62416e-06 Force max component initial, final = 0.188297 2.32979e-06 Final line search alpha, max atom move = 1 2.32979e-06 Iterations, force evaluations = 746 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5409 | 4.5409 | 4.5409 | 0.0 | 96.14 Neigh | 0.039708 | 0.039708 | 0.039708 | 0.0 | 0.84 Comm | 0.03726 | 0.03726 | 0.03726 | 0.0 | 0.79 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.02 Other | | 0.1045 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710614 -19.270673 -19.270673 -14.272798 -2.8685805 1.2832704 -41.233085 -19.270673 0 710700 -19.271967 -19.271967 1.3997863 1.4169263 -0.73404262 3.5164752 -19.271967 0 710800 -19.271981 -19.271981 -0.013887918 -0.02491813 -0.047740631 0.030995006 -19.271981 0 710900 -19.271981 -19.271981 -0.010481743 -0.038418329 -0.034184915 0.041158015 -19.271981 0 711000 -19.271981 -19.271981 0.0076086014 0.017474231 -0.011246105 0.016597679 -19.271981 0 711100 -19.271981 -19.271981 -0.0018819186 -0.0018437828 -0.0020871861 -0.0017147868 -19.271981 0 711200 -19.271981 -19.271981 -6.2282093e-05 -0.0001336181 8.0699308e-05 -0.00013392748 -19.271981 0 711230 -19.271981 -19.271981 -8.1999633e-06 -4.0408521e-05 -1.2353605e-06 1.7043991e-05 -19.271981 0 Loop time of 3.869 on 1 procs for 616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2706726771 -19.2719808097 -19.2719808097 Force two-norm initial, final = 0.176925 2.0364e-07 Force max component initial, final = 0.173407 1.69839e-07 Final line search alpha, max atom move = 1 1.69839e-07 Iterations, force evaluations = 616 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6936 | 3.6936 | 3.6936 | 0.0 | 95.47 Neigh | 0.057208 | 0.057208 | 0.057208 | 0.0 | 1.48 Comm | 0.032407 | 0.032407 | 0.032407 | 0.0 | 0.84 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.02 Other | | 0.08496 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 66 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711230 -19.281644 -19.281644 -11.630376 -4.8895715 2.7918295 -32.793385 -19.281644 0 711300 -19.282448 -19.282448 0.097370661 -0.098894295 0.81102812 -0.42002184 -19.282448 0 711400 -19.282469 -19.282469 -0.059409484 0.013978098 -0.064518281 -0.12768827 -19.282469 0 711500 -19.282469 -19.282469 -0.057392517 -0.25301159 0.077300053 0.0035339801 -19.282469 0 711600 -19.282469 -19.282469 0.00038590247 0.0010981246 0.00092695832 -0.00086737551 -19.282469 0 711700 -19.282469 -19.282469 -6.9654824e-05 -2.9967733e-05 2.0695132e-05 -0.00019969187 -19.282469 0 711800 -19.282469 -19.282469 -2.4383975e-05 -1.7760549e-05 -8.4053573e-06 -4.6986018e-05 -19.282469 0 711900 -19.282469 -19.282469 -1.5312454e-07 -1.3820772e-07 -1.0405043e-07 -2.1711546e-07 -19.282469 0 711905 -19.282469 -19.282469 1.6312771e-07 1.6653931e-07 1.7160192e-07 1.5124188e-07 -19.282469 0 Loop time of 4.15337 on 1 procs for 675 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.281643789 -19.2824689823 -19.2824689823 Force two-norm initial, final = 0.142314 1.23961e-09 Force max component initial, final = 0.137846 7.21022e-10 Final line search alpha, max atom move = 1 7.21022e-10 Iterations, force evaluations = 675 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9848 | 3.9848 | 3.9848 | 0.0 | 95.94 Neigh | 0.042711 | 0.042711 | 0.042711 | 0.0 | 1.03 Comm | 0.03356 | 0.03356 | 0.03356 | 0.0 | 0.81 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.02 Other | | 0.09142 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711905 -19.288366 -19.288366 -6.8531244 -6.3861766 5.0911581 -19.264355 -19.288366 0 712000 -19.288645 -19.288645 0.072748141 0.068847235 0.23405188 -0.084654694 -19.288645 0 712100 -19.288647 -19.288647 0.073621786 -0.078519543 0.01686078 0.28252412 -19.288647 0 712200 -19.288649 -19.288649 0.11472136 0.055206804 0.17740924 0.11154802 -19.288649 0 712300 -19.288651 -19.288651 -0.082303824 -0.083238438 -0.02755188 -0.13612116 -19.288651 0 712400 -19.288651 -19.288651 0.0031904508 -0.014893045 0.037978124 -0.013513726 -19.288651 0 712500 -19.288651 -19.288651 0.00053211893 -0.0011408712 0.0020195073 0.00071772071 -19.288651 0 712600 -19.288651 -19.288651 0.0042047908 0.0015560881 0.0025195152 0.0085387692 -19.288651 0 712700 -19.288651 -19.288651 -1.3647669e-05 4.0012665e-06 -2.8563811e-05 -1.6380463e-05 -19.288651 0 712800 -19.288651 -19.288651 1.4529519e-05 1.3428034e-05 1.9820396e-05 1.0340127e-05 -19.288651 0 712900 -19.288651 -19.288651 -1.5894856e-07 -3.1786061e-07 -2.1894683e-07 5.9961778e-08 -19.288651 0 713000 -19.288651 -19.288651 4.7278585e-09 -3.4013262e-10 7.7150242e-09 6.8086839e-09 -19.288651 0 713100 -19.288651 -19.288651 -1.6306535e-10 4.011112e-10 -5.9749318e-10 -2.9281405e-10 -19.288651 0 713200 -19.288651 -19.288651 9.5852395e-11 1.7231189e-10 5.0714402e-11 6.4530898e-11 -19.288651 0 713239 -19.288651 -19.288651 3.2236764e-11 5.8481382e-11 9.0640836e-11 -5.2411925e-11 -19.288651 0 Loop time of 8.28504 on 1 procs for 1334 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2883660299 -19.2886509849 -19.2886509849 Force two-norm initial, final = 0.0893279 5.26879e-13 Force max component initial, final = 0.0809469 3.80742e-13 Final line search alpha, max atom move = 1 3.80742e-13 Iterations, force evaluations = 1334 2665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0138 | 8.0138 | 8.0138 | 0.0 | 96.73 Neigh | 0.019898 | 0.019898 | 0.019898 | 0.0 | 0.24 Comm | 0.063251 | 0.063251 | 0.063251 | 0.0 | 0.76 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.001472 | 0.001472 | 0.001472 | 0.0 | 0.02 Other | | 0.1863 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713239 -19.289709 -19.289709 -1.4437055 -8.0796841 6.9825583 -3.2339908 -19.289709 0 713300 -19.289721 -19.289721 0.077468235 0.014439097 0.23969991 -0.021734299 -19.289721 0 713400 -19.289721 -19.289721 -0.0079497406 -0.0046604176 -0.0044641016 -0.014724703 -19.289721 0 713500 -19.289721 -19.289721 -0.00072167558 -0.0035612677 -0.0017924045 0.0031886455 -19.289721 0 713600 -19.289721 -19.289721 0.00032774539 0.001162072 -0.00034849705 0.0001696612 -19.289721 0 713671 -19.289721 -19.289721 0.00011504137 1.8584421e-05 0.00012214214 0.00020439755 -19.289721 0 Loop time of 2.64114 on 1 procs for 432 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2897086896 -19.2897209368 -19.2897209368 Force two-norm initial, final = 0.0469477 1.34124e-06 Force max component initial, final = 0.0339429 8.58676e-07 Final line search alpha, max atom move = 0.5 4.29338e-07 Iterations, force evaluations = 432 863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5553 | 2.5553 | 2.5553 | 0.0 | 96.75 Neigh | 0.005759 | 0.005759 | 0.005759 | 0.0 | 0.22 Comm | 0.020268 | 0.020268 | 0.020268 | 0.0 | 0.77 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.00 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.02 Other | | 0.05919 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713671 -19.28609 -19.28609 3.9259378 -8.6414274 8.3555013 12.06374 -19.28609 0 713700 -19.286188 -19.286188 0.098459903 0.085269554 0.10059717 0.10951299 -19.286188 0 713800 -19.286199 -19.286199 -0.00042887856 0.020831455 0.031636137 -0.053754228 -19.286199 0 713900 -19.286199 -19.286199 0.018081348 0.018094685 0.015990694 0.020158664 -19.286199 0 714000 -19.286199 -19.286199 0.0020786277 -0.010982718 -0.007008052 0.024226653 -19.286199 0 714100 -19.286199 -19.286199 0.0023581859 -0.0048776876 0.0067776965 0.0051745488 -19.286199 0 714200 -19.286199 -19.286199 -0.0016681791 -0.003561423 -0.0027605968 0.0013174823 -19.286199 0 714300 -19.286199 -19.286199 -0.0022015546 -0.0042923242 -0.00026166424 -0.0020506754 -19.286199 0 714363 -19.286199 -19.286199 0.0018935655 0.0013621933 0.0019681396 0.0023503637 -19.286199 0 Loop time of 4.32354 on 1 procs for 692 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2860899196 -19.2861987131 -19.2861987131 Force two-norm initial, final = 0.0722348 1.44132e-05 Force max component initial, final = 0.0506778 9.87304e-06 Final line search alpha, max atom move = 1 9.87304e-06 Iterations, force evaluations = 692 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1828 | 4.1828 | 4.1828 | 0.0 | 96.74 Neigh | 0.0097671 | 0.0097671 | 0.0097671 | 0.0 | 0.23 Comm | 0.033067 | 0.033067 | 0.033067 | 0.0 | 0.76 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.02 Other | | 0.097 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714363 -19.279217 -19.279217 8.0110577 -7.9921484 8.9464174 23.078904 -19.279217 0 714400 -19.279544 -19.279544 -0.11215538 0.98996637 -1.701097 0.37466452 -19.279544 0 714500 -19.279577 -19.279577 -0.27898204 -0.13535321 -0.22831106 -0.47328185 -19.279577 0 714600 -19.279579 -19.279579 -0.12668005 -0.14340998 -0.24275036 0.006120194 -19.279579 0 714700 -19.27958 -19.27958 -0.1942215 -0.33863939 -0.15808366 -0.085941452 -19.27958 0 714800 -19.279586 -19.279586 -0.10628754 -0.15833436 -0.021647241 -0.13888102 -19.279586 0 714900 -19.279586 -19.279586 -0.023811213 -0.018756195 -0.019682518 -0.032994927 -19.279586 0 715000 -19.279586 -19.279586 -0.015995332 -0.015163734 -0.0095681994 -0.023254061 -19.279586 0 715100 -19.279586 -19.279586 -0.012039989 -0.046861752 0.011768196 -0.0010264122 -19.279586 0 715200 -19.279586 -19.279586 -0.0074537308 -0.0044044635 -0.013796429 -0.0041602998 -19.279586 0 715281 -19.279586 -19.279586 -0.00094374657 -0.00062882305 -0.0017236384 -0.00047877826 -19.279586 0 Loop time of 5.73637 on 1 procs for 918 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2792169902 -19.2795862951 -19.2795862951 Force two-norm initial, final = 0.110921 7.98727e-06 Force max component initial, final = 0.0969616 7.24225e-06 Final line search alpha, max atom move = 1 7.24225e-06 Iterations, force evaluations = 918 1835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5349 | 5.5349 | 5.5349 | 0.0 | 96.49 Neigh | 0.02776 | 0.02776 | 0.02776 | 0.0 | 0.48 Comm | 0.04452 | 0.04452 | 0.04452 | 0.0 | 0.78 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.00 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.02 Other | | 0.128 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715281 -19.271013 -19.271013 9.871403 -7.5055322 8.5689209 28.55082 -19.271013 0 715300 -19.271469 -19.271469 -4.3395911 3.4666315 -1.1466893 -15.338716 -19.271469 0 715400 -19.271548 -19.271548 0.058095484 0.25362005 0.094245787 -0.17357938 -19.271548 0 715500 -19.27155 -19.27155 -0.036685272 -0.087368296 -0.082866995 0.060179475 -19.27155 0 715600 -19.27155 -19.27155 0.061166332 0.054550471 0.049798154 0.07915037 -19.27155 0 715662 -19.27155 -19.27155 3.2742462e-05 0.00058570324 0.00053617938 -0.0010236552 -19.27155 0 Loop time of 2.36615 on 1 procs for 381 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2710132677 -19.2715499843 -19.2715499843 Force two-norm initial, final = 0.131273 8.45253e-06 Force max component initial, final = 0.119979 4.30142e-06 Final line search alpha, max atom move = 1 4.30142e-06 Iterations, force evaluations = 381 761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2482 | 2.2482 | 2.2482 | 0.0 | 95.02 Neigh | 0.043976 | 0.043976 | 0.043976 | 0.0 | 1.86 Comm | 0.020637 | 0.020637 | 0.020637 | 0.0 | 0.87 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.02 Other | | 0.05276 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715662 -19.262831 -19.262831 10.464383 -6.2254824 7.7047861 29.913845 -19.262831 0 715700 -19.26336 -19.26336 0.11805775 0.70162048 -0.04162344 -0.30582378 -19.26336 0 715800 -19.263391 -19.263391 0.0024952093 0.033016651 0.062032977 -0.087564001 -19.263391 0 715900 -19.263393 -19.263393 -0.10229559 -0.096344692 0.039100639 -0.24964273 -19.263393 0 716000 -19.263393 -19.263393 -0.023113301 0.010706298 -0.073829198 -0.0062170017 -19.263393 0 716100 -19.263394 -19.263394 -0.011500917 -0.041130157 -0.0030887079 0.0097161153 -19.263394 0 716200 -19.263394 -19.263394 -2.0932551e-05 -0.00042926687 -7.9390385e-05 0.00044585961 -19.263394 0 716229 -19.263394 -19.263394 7.5371598e-05 0.00019471772 -0.00012252144 0.00015391851 -19.263394 0 Loop time of 3.50194 on 1 procs for 567 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.262831173 -19.2633935183 -19.2633935183 Force two-norm initial, final = 0.134594 1.17451e-06 Force max component initial, final = 0.125743 8.18846e-07 Final line search alpha, max atom move = 1 8.18846e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3579 | 3.3579 | 3.3579 | 0.0 | 95.89 Neigh | 0.037531 | 0.037531 | 0.037531 | 0.0 | 1.07 Comm | 0.028471 | 0.028471 | 0.028471 | 0.0 | 0.81 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.00 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.02 Other | | 0.07725 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716229 -19.255487 -19.255487 9.4197583 -5.3397083 6.4041663 27.194817 -19.255487 0 716300 -19.255943 -19.255943 -0.25830003 -0.16598955 -0.54977601 -0.059134542 -19.255943 0 716400 -19.255953 -19.255953 0.0061105858 -0.078555154 0.13636627 -0.039479358 -19.255953 0 716500 -19.255954 -19.255954 -0.10743965 -0.25710054 0.26274008 -0.32795849 -19.255954 0 716600 -19.255954 -19.255954 -0.031826096 -0.095080383 -0.013592795 0.013194889 -19.255954 0 716700 -19.255955 -19.255955 0.024725525 0.018372402 0.028128188 0.027675984 -19.255955 0 716800 -19.255955 -19.255955 -0.00022508134 0.0091133481 -0.018196992 0.0084084003 -19.255955 0 716900 -19.255955 -19.255955 -0.012449793 -0.020682439 -0.0066083911 -0.010058549 -19.255955 0 717000 -19.255955 -19.255955 -4.6318952e-05 -0.00028540218 -0.0003391126 0.00048555792 -19.255955 0 717088 -19.255955 -19.255955 9.156262e-05 0.00013965576 0.00017759881 -4.2566706e-05 -19.255955 0 Loop time of 5.68095 on 1 procs for 859 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2554869769 -19.2559545373 -19.2559545373 Force two-norm initial, final = 0.121562 1.20179e-06 Force max component initial, final = 0.114348 7.46934e-07 Final line search alpha, max atom move = 1 7.46934e-07 Iterations, force evaluations = 859 1717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4753 | 5.4753 | 5.4753 | 0.0 | 96.38 Neigh | 0.032828 | 0.032828 | 0.032828 | 0.0 | 0.58 Comm | 0.043988 | 0.043988 | 0.043988 | 0.0 | 0.77 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.00 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.02 Other | | 0.1276 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717088 -19.249382 -19.249382 8.046705 -4.0944082 5.1726726 23.061851 -19.249382 0 717100 -19.249648 -19.249648 -5.1018255 -7.2978346 -2.4519784 -5.5556636 -19.249648 0 717200 -19.249715 -19.249715 -0.13090489 -0.12928422 -0.13591728 -0.12751317 -19.249715 0 717300 -19.249715 -19.249715 -0.025244529 0.055312789 -0.0832885 -0.047757876 -19.249715 0 717400 -19.249715 -19.249715 -0.00629302 -0.0083563793 -0.0039336156 -0.006589065 -19.249715 0 717500 -19.249715 -19.249715 3.6544591e-06 0.011351952 -0.0027721787 -0.0085688096 -19.249715 0 717600 -19.249715 -19.249715 -5.2422866e-06 -9.2525867e-06 -1.0175311e-05 3.7010379e-06 -19.249715 0 717700 -19.249715 -19.249715 6.959233e-06 1.2278137e-05 1.2506179e-05 -3.9066176e-06 -19.249715 0 717800 -19.249715 -19.249715 -2.5247683e-08 -5.3326652e-08 3.1475873e-08 -5.389227e-08 -19.249715 0 717847 -19.249715 -19.249715 1.845287e-08 2.4984131e-08 1.1499182e-08 1.8875296e-08 -19.249715 0 Loop time of 4.79556 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2493824006 -19.2497154932 -19.2497154932 Force two-norm initial, final = 0.102511 1.58717e-10 Force max component initial, final = 0.096997 1.05114e-10 Final line search alpha, max atom move = 1 1.05114e-10 Iterations, force evaluations = 759 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6259 | 4.6259 | 4.6259 | 0.0 | 96.46 Neigh | 0.025569 | 0.025569 | 0.025569 | 0.0 | 0.53 Comm | 0.036911 | 0.036911 | 0.036911 | 0.0 | 0.77 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.02 Other | | 0.1061 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717847 -19.244739 -19.244739 6.2814513 -2.963931 3.9672148 17.84107 -19.244739 0 717900 -19.244929 -19.244929 0.57893911 0.50699608 0.98425868 0.24556258 -19.244929 0 718000 -19.244937 -19.244937 -0.0083376941 -0.015937508 -0.20234998 0.19327441 -19.244937 0 718100 -19.244937 -19.244937 0.0049670147 0.005988627 0.010964455 -0.0020520378 -19.244937 0 718200 -19.244937 -19.244937 0.0011461735 0.0038527594 0.001119595 -0.001533834 -19.244937 0 718241 -19.244937 -19.244937 -0.00041644563 -0.0018719287 9.0525265e-05 0.00053206656 -19.244937 0 Loop time of 2.46901 on 1 procs for 394 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2447388586 -19.2449371764 -19.2449371764 Force two-norm initial, final = 0.0791176 8.61259e-06 Force max component initial, final = 0.0750572 7.87704e-06 Final line search alpha, max atom move = 1 7.87704e-06 Iterations, force evaluations = 394 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3797 | 2.3797 | 2.3797 | 0.0 | 96.38 Neigh | 0.013981 | 0.013981 | 0.013981 | 0.0 | 0.57 Comm | 0.019595 | 0.019595 | 0.019595 | 0.0 | 0.79 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.00 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.02 Other | | 0.05521 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43490 ave 43490 max 43490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43490 Ave neighs/atom = 374.914 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718241 -19.241645 -19.241645 3.9512685 -2.2959617 2.425775 11.723992 -19.241645 0 718300 -19.24173 -19.24173 0.12570581 0.20542883 -0.027866841 0.19955543 -19.24173 0 718400 -19.241731 -19.241731 0.15813831 0.070408008 0.087379469 0.31662745 -19.241731 0 718500 -19.241732 -19.241732 0.052187319 -0.036491273 0.062639769 0.13041346 -19.241732 0 718600 -19.241733 -19.241733 0.061221589 0.13608153 0.046969256 0.00061397663 -19.241733 0 718700 -19.241733 -19.241733 -0.0050283843 -0.0058951523 -0.0024568005 -0.0067332002 -19.241733 0 718800 -19.241733 -19.241733 0.0035854714 0.0021698535 0.0014667691 0.0071197917 -19.241733 0 718900 -19.241733 -19.241733 -0.00084932356 0.0015107647 -0.00088767953 -0.0031710559 -19.241733 0 718961 -19.241733 -19.241733 -1.0011166e-06 -7.2919667e-05 6.3513756e-05 6.4025608e-06 -19.241733 0 Loop time of 4.55794 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2416450977 -19.2417332336 -19.2417332336 Force two-norm initial, final = 0.0521104 6.90591e-07 Force max component initial, final = 0.0493324 3.0688e-07 Final line search alpha, max atom move = 0.5 1.5344e-07 Iterations, force evaluations = 720 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4076 | 4.4076 | 4.4076 | 0.0 | 96.70 Neigh | 0.01215 | 0.01215 | 0.01215 | 0.0 | 0.27 Comm | 0.035088 | 0.035088 | 0.035088 | 0.0 | 0.77 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.02 Other | | 0.1022 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43618 ave 43618 max 43618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43618 Ave neighs/atom = 376.017 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718961 -19.240144 -19.240144 2.0232074 -0.93498354 1.1950758 5.80953 -19.240144 0 719000 -19.240164 -19.240164 -0.048410017 0.10933259 -0.36330685 0.10874421 -19.240164 0 719100 -19.240165 -19.240165 -0.042806852 -0.040346081 -0.060690047 -0.027384428 -19.240165 0 719200 -19.240165 -19.240165 0.0008347984 0.0012602554 -0.0017973932 0.0030415329 -19.240165 0 719300 -19.240165 -19.240165 0.0001275049 0.00017340297 -9.438691e-05 0.00030349864 -19.240165 0 719321 -19.240165 -19.240165 -2.0376666e-07 1.0825646e-05 4.1454081e-07 -1.1851486e-05 -19.240165 0 Loop time of 2.29801 on 1 procs for 360 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2401435249 -19.2401652664 -19.2401652664 Force two-norm initial, final = 0.0256668 2.23603e-07 Force max component initial, final = 0.0244485 5.13215e-08 Final line search alpha, max atom move = 0.5 2.56607e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2212 | 2.2212 | 2.2212 | 0.0 | 96.66 Neigh | 0.0073209 | 0.0073209 | 0.0073209 | 0.0 | 0.32 Comm | 0.017516 | 0.017516 | 0.017516 | 0.0 | 0.76 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.00 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.02 Other | | 0.0515 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43650 ave 43650 max 43650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43650 Ave neighs/atom = 376.293 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719321 -19.240236 -19.240236 -0.070986189 0.034514484 -0.037849738 -0.20962331 -19.240236 0 719400 -19.240236 -19.240236 0.0016061775 0.0026036313 0.0029592519 -0.00074435071 -19.240236 0 719500 -19.240236 -19.240236 0.00063623883 0.00028974609 9.2367459e-05 0.0015266029 -19.240236 0 719600 -19.240236 -19.240236 -0.00020541314 -0.00032857029 -8.7305774e-05 -0.00020036337 -19.240236 0 719676 -19.240236 -19.240236 2.7864409e-08 4.5411375e-08 5.6982663e-09 3.2483584e-08 -19.240236 0 Loop time of 2.23448 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2402356416 -19.2402356667 -19.2402356667 Force two-norm initial, final = 0.000919805 2.95135e-08 Force max component initial, final = 0.000882227 6.70508e-09 Final line search alpha, max atom move = 0.5 3.35254e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1671 | 2.1671 | 2.1671 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016673 | 0.016673 | 0.016673 | 0.0 | 0.75 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.02 Other | | 0.05025 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43666 ave 43666 max 43666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43666 Ave neighs/atom = 376.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719676 -19.241926 -19.241926 -2.0410094 1.0410407 -1.1312759 -6.0327929 -19.241926 0 719700 -19.241948 -19.241948 -0.052914983 -0.36703915 0.62483974 -0.41654554 -19.241948 0 719800 -19.24195 -19.24195 -0.0030078847 0.020154587 -0.020860609 -0.008317632 -19.24195 0 719900 -19.24195 -19.24195 8.3653775e-05 -0.010371561 0.0071161339 0.003506388 -19.24195 0 720000 -19.24195 -19.24195 -0.0063633721 -0.0016121957 -0.0069047155 -0.010573205 -19.24195 0 720100 -19.24195 -19.24195 -0.0012355506 0.0035820654 -0.00083747745 -0.0064512398 -19.24195 0 720200 -19.24195 -19.24195 -0.0016311837 -0.0034433898 -0.00084281348 -0.00060734764 -19.24195 0 720300 -19.24195 -19.24195 0.00042277223 0.00027849662 -0.00043605165 0.0014258717 -19.24195 0 720335 -19.24195 -19.24195 -8.5131019e-05 -0.00021418996 8.18725e-05 -0.0001230756 -19.24195 0 Loop time of 4.04726 on 1 procs for 659 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2419260723 -19.2419502428 -19.2419502428 Force two-norm initial, final = 0.0266123 1.10366e-06 Force max component initial, final = 0.0253897 9.01372e-07 Final line search alpha, max atom move = 1 9.01372e-07 Iterations, force evaluations = 659 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9139 | 3.9139 | 3.9139 | 0.0 | 96.70 Neigh | 0.010681 | 0.010681 | 0.010681 | 0.0 | 0.26 Comm | 0.03113 | 0.03113 | 0.03113 | 0.0 | 0.77 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.02 Other | | 0.09068 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43674 ave 43674 max 43674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43674 Ave neighs/atom = 376.5 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720335 -19.245209 -19.245209 -3.8922315 2.1838567 -2.3068336 -11.553718 -19.245209 0 720400 -19.245297 -19.245297 0.0072456987 0.11450621 -0.14890934 0.056140227 -19.245297 0 720500 -19.2453 -19.2453 -0.01267942 0.012935647 -0.067708136 0.016734228 -19.2453 0 720600 -19.2453 -19.2453 0.0011533233 -0.078994441 0.030899197 0.051555214 -19.2453 0 720700 -19.2453 -19.2453 0.095052514 0.041144249 0.11905408 0.12495921 -19.2453 0 720800 -19.2453 -19.2453 0.00016238851 0.00044490397 9.8267972e-05 -5.6006406e-05 -19.2453 0 720900 -19.2453 -19.2453 1.0331382e-05 6.713845e-05 -0.0001798237 0.0001436794 -19.2453 0 721000 -19.2453 -19.2453 2.3336043e-08 2.7788808e-07 -3.6617669e-08 -1.7126228e-07 -19.2453 0 721041 -19.2453 -19.2453 1.325817e-10 -7.1994888e-11 8.7808061e-10 -4.0834061e-10 -19.2453 0 Loop time of 4.36605 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2452091223 -19.2453000373 -19.2453000373 Force two-norm initial, final = 0.0512196 1.2295e-10 Force max component initial, final = 0.0486219 2.67794e-11 Final line search alpha, max atom move = 0.5 1.33897e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2234 | 4.2234 | 4.2234 | 0.0 | 96.73 Neigh | 0.01118 | 0.01118 | 0.01118 | 0.0 | 0.26 Comm | 0.033373 | 0.033373 | 0.033373 | 0.0 | 0.76 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.02 Other | | 0.09722 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43586 ave 43586 max 43586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43586 Ave neighs/atom = 375.741 Neighbor list builds = 13 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721041 -19.250029 -19.250029 -5.7915265 2.9402548 -3.557366 -16.757468 -19.250029 0 721100 -19.250217 -19.250217 0.082022894 0.084940925 0.084330221 0.076797537 -19.250217 0 721200 -19.250222 -19.250222 -0.023884837 -0.013098017 -0.037556311 -0.021000184 -19.250222 0 721300 -19.250223 -19.250223 -0.0027830534 -7.702096e-05 0.0031210384 -0.011393178 -19.250223 0 721400 -19.250223 -19.250223 0.0076245878 0.011477648 0.0076740665 0.0037220489 -19.250223 0 721500 -19.250223 -19.250223 0.0004484467 0.00015482328 -0.00035457311 0.0015450899 -19.250223 0 721600 -19.250223 -19.250223 -0.00044717234 -0.00096556627 -0.00043570303 5.9752288e-05 -19.250223 0 721700 -19.250223 -19.250223 -0.0002036533 -6.9388447e-05 -8.6679742e-05 -0.00045489171 -19.250223 0 721800 -19.250223 -19.250223 -5.8571907e-06 1.1785159e-05 -1.1893812e-06 -2.816735e-05 -19.250223 0 721900 -19.250223 -19.250223 -2.1658267e-07 2.9675397e-08 -2.6760276e-07 -4.1182064e-07 -19.250223 0 721947 -19.250223 -19.250223 1.9969188e-09 4.5418513e-09 3.6671567e-09 -2.2182515e-09 -19.250223 0 Loop time of 5.65699 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2500285707 -19.2502231794 -19.2502231794 Force two-norm initial, final = 0.0742908 2.83051e-11 Force max component initial, final = 0.0705117 1.91066e-11 Final line search alpha, max atom move = 1 1.91066e-11 Iterations, force evaluations = 906 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4656 | 5.4656 | 5.4656 | 0.0 | 96.62 Neigh | 0.02077 | 0.02077 | 0.02077 | 0.0 | 0.37 Comm | 0.043304 | 0.043304 | 0.043304 | 0.0 | 0.77 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.02 Other | | 0.1261 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 23 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721947 -19.256261 -19.256261 -7.2833081 3.8926436 -4.673323 -21.069245 -19.256261 0 722000 -19.256547 -19.256547 -0.66620771 -0.31063237 -1.5405032 -0.14748755 -19.256547 0 722100 -19.256578 -19.256578 0.14102961 0.73121177 -0.1709362 -0.13718674 -19.256578 0 722200 -19.256581 -19.256581 -0.083615752 -0.034977299 -0.14336418 -0.072505775 -19.256581 0 722300 -19.256582 -19.256582 -0.012524623 -0.57119531 0.49405166 0.039569781 -19.256582 0 722400 -19.256582 -19.256582 0.018182679 9.748209e-05 0.025291634 0.029158921 -19.256582 0 722500 -19.256582 -19.256582 0.0076667015 0.032316142 0.0076583004 -0.016974338 -19.256582 0 722600 -19.256582 -19.256582 -0.015998055 -0.010303146 -0.021358397 -0.016332622 -19.256582 0 722700 -19.256582 -19.256582 -0.0028210029 -0.0032613232 -0.0024113732 -0.0027903123 -19.256582 0 722730 -19.256582 -19.256582 -0.00027216177 0.00023676748 -0.00074294911 -0.00031030369 -19.256582 0 Loop time of 4.90139 on 1 procs for 783 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2562612113 -19.2565822207 -19.2565822207 Force two-norm initial, final = 0.0937452 3.68487e-06 Force max component initial, final = 0.0886373 3.12489e-06 Final line search alpha, max atom move = 1 3.12489e-06 Iterations, force evaluations = 783 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7127 | 4.7127 | 4.7127 | 0.0 | 96.15 Neigh | 0.039892 | 0.039892 | 0.039892 | 0.0 | 0.81 Comm | 0.039368 | 0.039368 | 0.039368 | 0.0 | 0.80 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.02 Other | | 0.1083 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43498 ave 43498 max 43498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43498 Ave neighs/atom = 374.983 Neighbor list builds = 43 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722730 -19.263676 -19.263676 -8.5364127 4.6681402 -5.8185041 -24.458874 -19.263676 0 722800 -19.264109 -19.264109 -0.26513623 -0.64723391 -0.078221421 -0.069953362 -19.264109 0 722900 -19.264117 -19.264117 0.088588172 -0.034720314 0.2073882 0.093096628 -19.264117 0 723000 -19.264118 -19.264118 -0.11262876 -0.074849492 -0.23105156 -0.031985214 -19.264118 0 723100 -19.264118 -19.264118 0.0098972168 0.0090653058 0.0052222093 0.015404135 -19.264118 0 723200 -19.264118 -19.264118 -0.0051399221 -0.0044316595 -0.0054476311 -0.0055404759 -19.264118 0 723300 -19.264118 -19.264118 -0.00110175 -0.0014852148 -0.00064992456 -0.0011701107 -19.264118 0 723400 -19.264118 -19.264118 -0.0043181173 -0.0050215142 -0.0051203591 -0.0028124786 -19.264118 0 723500 -19.264118 -19.264118 0.00025420534 0.0001769392 8.4886881e-05 0.00050078994 -19.264118 0 723600 -19.264118 -19.264118 4.5121404e-05 7.3128753e-05 6.9729594e-05 -7.4941349e-06 -19.264118 0 723700 -19.264118 -19.264118 -2.6871104e-05 -2.4581879e-05 -1.8530951e-05 -3.750048e-05 -19.264118 0 723800 -19.264118 -19.264118 -3.4734526e-08 -4.117145e-08 -4.4102099e-08 -1.8930028e-08 -19.264118 0 723900 -19.264118 -19.264118 -2.9882915e-10 -7.2420352e-09 2.2950479e-09 4.0504999e-09 -19.264118 0 723906 -19.264118 -19.264118 -2.2040315e-10 -2.307407e-10 -4.4754311e-10 1.7074354e-11 -19.264118 0 Loop time of 7.19108 on 1 procs for 1176 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2636759979 -19.2641177053 -19.2641177053 Force two-norm initial, final = 0.109301 4.30603e-12 Force max component initial, final = 0.102872 1.88188e-12 Final line search alpha, max atom move = 1 1.88188e-12 Iterations, force evaluations = 1176 2347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.946 | 6.946 | 6.946 | 0.0 | 96.59 Neigh | 0.028159 | 0.028159 | 0.028159 | 0.0 | 0.39 Comm | 0.055445 | 0.055445 | 0.055445 | 0.0 | 0.77 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.00 Modify | 0.001298 | 0.001298 | 0.001298 | 0.0 | 0.02 Other | | 0.1599 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43546 ave 43546 max 43546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43546 Ave neighs/atom = 375.397 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723906 -19.271819 -19.271819 -9.2058655 5.6610374 -6.779018 -26.499616 -19.271819 0 724000 -19.272333 -19.272333 0.081232478 0.15395471 0.11769613 -0.027953403 -19.272333 0 724100 -19.272335 -19.272335 0.057353101 0.076835523 -0.034780911 0.13000469 -19.272335 0 724200 -19.272336 -19.272336 -0.17406778 -0.11589657 -0.007645585 -0.39866118 -19.272336 0 724300 -19.272337 -19.272337 0.042400136 0.061042101 0.013089802 0.053068504 -19.272337 0 724365 -19.272337 -19.272337 -0.00058388125 -0.00058790266 -0.00049697231 -0.00066676878 -19.272337 0 Loop time of 2.88444 on 1 procs for 459 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.271818625 -19.2723367258 -19.2723367258 Force two-norm initial, final = 0.119321 8.14709e-06 Force max component initial, final = 0.111422 2.8037e-06 Final line search alpha, max atom move = 1 2.8037e-06 Iterations, force evaluations = 459 917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7544 | 2.7544 | 2.7544 | 0.0 | 95.49 Neigh | 0.040946 | 0.040946 | 0.040946 | 0.0 | 1.42 Comm | 0.024329 | 0.024329 | 0.024329 | 0.0 | 0.84 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.02 Other | | 0.06422 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43562 ave 43562 max 43562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43562 Ave neighs/atom = 375.534 Neighbor list builds = 45 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724365 -19.279863 -19.279863 -8.8526485 6.6361068 -7.592035 -25.602017 -19.279863 0 724400 -19.280311 -19.280311 -0.22683885 -0.092663194 -0.24915451 -0.33869885 -19.280311 0 724500 -19.280353 -19.280353 -0.0004596587 0.25492388 -0.63675234 0.38044949 -19.280353 0 724600 -19.280354 -19.280354 -0.025977675 0.08206996 -0.12069753 -0.039305454 -19.280354 0 724700 -19.280354 -19.280354 0.040282899 0.16391861 -0.068046898 0.024976985 -19.280354 0 724800 -19.280355 -19.280355 -0.020245442 -0.0069046935 -0.023153514 -0.030678118 -19.280355 0 724900 -19.280355 -19.280355 -0.0076027884 0.024223443 -0.0044126684 -0.042619139 -19.280355 0 725000 -19.280355 -19.280355 -0.0017809027 0.0015329452 -0.0010341791 -0.0058414742 -19.280355 0 725100 -19.280355 -19.280355 -0.0010718823 -0.0047861219 -0.0066019817 0.0081724568 -19.280355 0 725200 -19.280355 -19.280355 0.00085921321 -0.0054384215 0.013882729 -0.0058666682 -19.280355 0 725300 -19.280355 -19.280355 -0.00019093975 0.0079857636 -0.0056087173 -0.0029498655 -19.280355 0 725400 -19.280355 -19.280355 -0.00056911388 -0.0051159092 -0.0020290223 0.0054375899 -19.280355 0 725500 -19.280355 -19.280355 0.00017779414 0.00025012303 0.00010543274 0.00017782664 -19.280355 0 725579 -19.280355 -19.280355 -1.0011791e-05 0.00010759232 -0.00011649337 -2.1134324e-05 -19.280355 0 Loop time of 7.44378 on 1 procs for 1214 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2798631621 -19.2803547867 -19.2803547867 Force two-norm initial, final = 0.117469 6.74098e-07 Force max component initial, final = 0.107616 4.89584e-07 Final line search alpha, max atom move = 1 4.89584e-07 Iterations, force evaluations = 1214 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1801 | 7.1801 | 7.1801 | 0.0 | 96.46 Neigh | 0.036385 | 0.036385 | 0.036385 | 0.0 | 0.49 Comm | 0.05867 | 0.05867 | 0.05867 | 0.0 | 0.79 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.00 Modify | 0.0013278 | 0.0013278 | 0.0013278 | 0.0 | 0.02 Other | | 0.167 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43584 ave 43584 max 43584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43584 Ave neighs/atom = 375.724 Neighbor list builds = 39 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725579 -19.286509 -19.286509 -7.3514539 7.1851236 -8.0956979 -21.143787 -19.286509 0 725600 -19.286796 -19.286796 -0.66443028 1.3292237 -1.2381759 -2.0843386 -19.286796 0 725700 -19.286834 -19.286834 -0.73921163 -0.83631913 -0.11673949 -1.2645763 -19.286834 0 725800 -19.286837 -19.286837 0.073698277 -0.13737974 0.14244766 0.21602691 -19.286837 0 725900 -19.286838 -19.286838 -0.080723036 0.23498008 -0.24360264 -0.23354655 -19.286838 0 726000 -19.28684 -19.28684 -0.011413473 -0.030889987 0.035484721 -0.038835154 -19.28684 0 726100 -19.28684 -19.28684 -0.0074233769 0.020226976 -0.0085803066 -0.0339168 -19.28684 0 726200 -19.28684 -19.28684 -0.0022327261 0.0058746738 -0.0061905155 -0.0063823366 -19.28684 0 726300 -19.28684 -19.28684 0.0012989941 0.00088235437 0.0058910504 -0.0028764224 -19.28684 0 726400 -19.28684 -19.28684 0.0041209872 0.0060579137 0.0025101251 0.0037949228 -19.28684 0 726455 -19.28684 -19.28684 0.00043199229 0.00044706712 0.00045323548 0.00039567426 -19.28684 0 Loop time of 5.49124 on 1 procs for 876 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2865090479 -19.2868397607 -19.2868397607 Force two-norm initial, final = 0.101225 3.15195e-06 Force max component initial, final = 0.0888509 1.90443e-06 Final line search alpha, max atom move = 1 1.90443e-06 Iterations, force evaluations = 876 1751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2947 | 5.2947 | 5.2947 | 0.0 | 96.42 Neigh | 0.02908 | 0.02908 | 0.02908 | 0.0 | 0.53 Comm | 0.043089 | 0.043089 | 0.043089 | 0.0 | 0.78 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.02 Other | | 0.1232 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43616 ave 43616 max 43616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43616 Ave neighs/atom = 376 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726455 -19.290018 -19.290018 -3.6044993 7.8734756 -7.8779258 -10.809048 -19.290018 0 726500 -19.290104 -19.290104 0.23249622 0.15345677 1.509905 -0.96587317 -19.290104 0 726600 -19.290109 -19.290109 0.021207875 -0.027829555 0.20316595 -0.11171277 -19.290109 0 726700 -19.29011 -19.29011 0.044508784 0.0096390182 0.055764516 0.068122819 -19.29011 0 726800 -19.29011 -19.29011 0.034711666 0.058717822 -0.00078448749 0.046201663 -19.29011 0 726900 -19.29011 -19.29011 -0.00014934995 -0.002318914 0.0028172245 -0.00094636039 -19.29011 0 727000 -19.29011 -19.29011 0.00052656259 0.001255845 -0.0010251129 0.0013489557 -19.29011 0 727100 -19.29011 -19.29011 -0.00038007368 -0.00048540851 0.0017965278 -0.0024513404 -19.29011 0 727161 -19.29011 -19.29011 -1.370651e-08 1.0574018e-07 5.1813387e-07 -6.6499357e-07 -19.29011 0 Loop time of 4.38547 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2900176184 -19.2901098992 -19.2901098992 Force two-norm initial, final = 0.0657983 7.73542e-08 Force max component initial, final = 0.0454117 2.04625e-08 Final line search alpha, max atom move = 0.5 1.02312e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2414 | 4.2414 | 4.2414 | 0.0 | 96.71 Neigh | 0.011475 | 0.011475 | 0.011475 | 0.0 | 0.26 Comm | 0.033524 | 0.033524 | 0.033524 | 0.0 | 0.76 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.02 Other | | 0.09816 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43632 ave 43632 max 43632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43632 Ave neighs/atom = 376.138 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727161 -19.288679 -19.288679 1.7860161 7.9038885 -6.905545 4.3597048 -19.288679 0 727200 -19.288696 -19.288696 -0.10169771 -0.11243911 -0.14605594 -0.046598085 -19.288696 0 727300 -19.288696 -19.288696 -0.0012198422 -0.0044219898 -0.0025541942 0.0033166573 -19.288696 0 727400 -19.288696 -19.288696 0.014483479 0.020790294 0.016265339 0.0063948051 -19.288696 0 727500 -19.288696 -19.288696 -0.00019839523 2.2442966e-06 -0.00018678296 -0.00041064704 -19.288696 0 727516 -19.288696 -19.288696 -6.0177076e-08 5.747746e-07 -1.1107492e-06 3.5544342e-07 -19.288696 0 Loop time of 2.18165 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2886787834 -19.28869649 -19.28869649 Force two-norm initial, final = 0.0478749 1.46694e-07 Force max component initial, final = 0.0332028 3.9014e-08 Final line search alpha, max atom move = 0.5 1.9507e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1074 | 2.1074 | 2.1074 | 0.0 | 96.60 Neigh | 0.0089037 | 0.0089037 | 0.0089037 | 0.0 | 0.41 Comm | 0.016641 | 0.016641 | 0.016641 | 0.0 | 0.76 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.02 Other | | 0.04824 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43576 ave 43576 max 43576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43576 Ave neighs/atom = 375.655 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727516 -19.281818 -19.281818 8.1090473 7.1430179 -5.2408524 22.424976 -19.281818 0 727600 -19.282153 -19.282153 0.065272823 0.033477532 0.096896451 0.065444487 -19.282153 0 727700 -19.282154 -19.282154 0.048885322 0.0090818876 0.031422385 0.10615169 -19.282154 0 727800 -19.282154 -19.282154 0.040679686 0.016603201 0.03071575 0.074720107 -19.282154 0 727900 -19.282155 -19.282155 -0.053564768 0.016682858 -0.06655529 -0.11082187 -19.282155 0 728000 -19.282155 -19.282155 -0.00033009194 0.0083710755 -0.028015914 0.018654563 -19.282155 0 728100 -19.282155 -19.282155 -0.002390247 0.0012685091 -0.0025962816 -0.0058429687 -19.282155 0 728200 -19.282155 -19.282155 0.00011249824 1.4944436e-05 -0.00077517157 0.0010977219 -19.282155 0 728300 -19.282155 -19.282155 -0.00046821983 -0.0020381904 0.00056566728 6.7863593e-05 -19.282155 0 728400 -19.282155 -19.282155 3.7753405e-05 8.5918037e-05 -1.7610623e-05 4.4952803e-05 -19.282155 0 728421 -19.282155 -19.282155 0.00015082414 3.0744928e-05 0.00027222563 0.00014950186 -19.282155 0 Loop time of 5.59434 on 1 procs for 905 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2818178126 -19.2821551129 -19.2821551129 Force two-norm initial, final = 0.102933 1.34978e-06 Force max component initial, final = 0.094208 1.144e-06 Final line search alpha, max atom move = 1 1.144e-06 Iterations, force evaluations = 905 1809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4015 | 5.4015 | 5.4015 | 0.0 | 96.55 Neigh | 0.024463 | 0.024463 | 0.024463 | 0.0 | 0.44 Comm | 0.042767 | 0.042767 | 0.042767 | 0.0 | 0.76 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 0.02 Other | | 0.1244 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43544 ave 43544 max 43544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43544 Ave neighs/atom = 375.379 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728421 -19.270438 -19.270438 13.908848 5.7568465 -3.2500681 39.219767 -19.270438 0 728500 -19.271382 -19.271382 -0.18415961 0.23781911 -0.18939031 -0.60090764 -19.271382 0 728600 -19.271402 -19.271402 -0.037914811 -0.029273054 -0.048818315 -0.035653066 -19.271402 0 728700 -19.271402 -19.271402 -0.0032961115 -0.012059247 0.010794442 -0.0086235295 -19.271402 0 728800 -19.271402 -19.271402 0.061408938 0.061574631 0.052864401 0.069787782 -19.271402 0 728900 -19.271402 -19.271402 0.0038660923 0.0074693635 -0.0042855085 0.0084144217 -19.271402 0 728963 -19.271402 -19.271402 2.8029483e-05 -2.211725e-05 2.1158208e-05 8.5047491e-05 -19.271402 0 Loop time of 3.40253 on 1 procs for 542 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2704382846 -19.2714019347 -19.2714019347 Force two-norm initial, final = 0.1701 3.83925e-07 Force max component initial, final = 0.1648 3.57337e-07 Final line search alpha, max atom move = 1 3.57337e-07 Iterations, force evaluations = 542 1083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2547 | 3.2547 | 3.2547 | 0.0 | 95.65 Neigh | 0.04316 | 0.04316 | 0.04316 | 0.0 | 1.27 Comm | 0.027898 | 0.027898 | 0.027898 | 0.0 | 0.82 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.00 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.02 Other | | 0.07607 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43490 ave 43490 max 43490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43490 Ave neighs/atom = 374.914 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728963 -19.256623 -19.256623 17.509442 3.4238944 -1.7271228 50.831555 -19.256623 0 729000 -19.258016 -19.258016 0.38613105 -0.43881046 1.9228466 -0.32564302 -19.258016 0 729100 -19.258153 -19.258153 -0.084498433 -0.18082132 -0.072443095 -0.00023088692 -19.258153 0 729200 -19.258155 -19.258155 0.066238557 0.011524756 0.031919774 0.15527114 -19.258155 0 729300 -19.258155 -19.258155 0.022828546 0.069688548 -0.035232017 0.034029108 -19.258155 0 729400 -19.258155 -19.258155 -0.024129943 0.032690469 -0.062277484 -0.042802814 -19.258155 0 729500 -19.258155 -19.258155 -0.012712001 0.014238325 -0.085058924 0.032684595 -19.258155 0 729600 -19.258155 -19.258155 -0.0035160159 0.0023332177 0.0015299145 -0.01441118 -19.258155 0 729700 -19.258156 -19.258156 -0.0011796484 -0.0023857016 -0.0088495153 0.0076962716 -19.258156 0 729800 -19.258156 -19.258156 -0.0028203336 -0.0035949544 0.0010841248 -0.0059501713 -19.258156 0 729900 -19.258156 -19.258156 -0.00073924603 -0.0036653384 0.00091083683 0.00053676352 -19.258156 0 730000 -19.258156 -19.258156 0.0015822604 -0.00077839393 0.0018935188 0.0036316564 -19.258156 0 730100 -19.258156 -19.258156 -0.0015949909 -0.0032396326 0.0019740937 -0.0035194337 -19.258156 0 730200 -19.258156 -19.258156 -0.0011594266 -0.0032347756 -0.00097865562 0.00073515125 -19.258156 0 730300 -19.258156 -19.258156 -0.0013556182 -0.0018243149 -0.0040502006 0.0018076608 -19.258156 0 730400 -19.258156 -19.258156 7.7807811e-06 -5.819253e-06 0.00032169956 -0.00029253796 -19.258156 0 730500 -19.258156 -19.258156 -0.00019929049 -0.00029865391 -0.00018107945 -0.00011813811 -19.258156 0 730600 -19.258156 -19.258156 5.5901649e-05 -5.0610205e-05 5.3438914e-05 0.00016487624 -19.258156 0 730700 -19.258156 -19.258156 1.3027547e-05 9.9846875e-06 4.5221647e-05 -1.6123692e-05 -19.258156 0 730722 -19.258156 -19.258156 1.8616448e-08 1.6631522e-07 -1.8622632e-07 7.5760445e-08 -19.258156 0 Loop time of 10.9083 on 1 procs for 1759 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2566230501 -19.2581555081 -19.2581555081 Force two-norm initial, final = 0.218073 6.03216e-08 Force max component initial, final = 0.213675 1.24699e-08 Final line search alpha, max atom move = 0.5 6.23497e-09 Iterations, force evaluations = 1759 3515 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.526 | 10.526 | 10.526 | 0.0 | 96.49 Neigh | 0.05357 | 0.05357 | 0.05357 | 0.0 | 0.49 Comm | 0.08462 | 0.08462 | 0.08462 | 0.0 | 0.78 Output | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.00 Modify | 0.0019069 | 0.0019069 | 0.0019069 | 0.0 | 0.02 Other | | 0.2421 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730722 -19.242302 -19.242302 18.757593 1.1583395 -0.55291817 55.667356 -19.242302 0 730800 -19.244078 -19.244078 1.6004705 2.3154113 0.8679613 1.618039 -19.244078 0 730900 -19.244092 -19.244092 -0.31565763 -0.56740906 -0.16993749 -0.20962635 -19.244092 0 731000 -19.244093 -19.244093 0.0041241317 -0.063108891 0.00035230872 0.075128977 -19.244093 0 731100 -19.244093 -19.244093 -0.0023702978 -0.0014127253 -0.003255886 -0.002442282 -19.244093 0 731200 -19.244093 -19.244093 -0.0014567603 -0.00035666559 -0.0016797427 -0.0023338726 -19.244093 0 731300 -19.244093 -19.244093 0.0006418102 0.00092225646 0.0011574528 -0.00015427864 -19.244093 0 731400 -19.244093 -19.244093 -0.0016228609 -0.0027831342 -0.0024255337 0.00034008505 -19.244093 0 731500 -19.244093 -19.244093 0.00019570504 -0.00023654278 0.00056719579 0.00025646211 -19.244093 0 731600 -19.244093 -19.244093 0.00032251744 1.0884375e-05 0.00038411434 0.0005725536 -19.244093 0 731632 -19.244093 -19.244093 -3.0979877e-05 0.00018669675 -0.00022014212 -5.9494264e-05 -19.244093 0 Loop time of 5.69637 on 1 procs for 910 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2423016132 -19.2440926987 -19.2440926987 Force two-norm initial, final = 0.238278 1.26105e-06 Force max component initial, final = 0.234118 9.26313e-07 Final line search alpha, max atom move = 1 9.26313e-07 Iterations, force evaluations = 910 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.467 | 5.467 | 5.467 | 0.0 | 95.97 Neigh | 0.054234 | 0.054234 | 0.054234 | 0.0 | 0.95 Comm | 0.046341 | 0.046341 | 0.046341 | 0.0 | 0.81 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.02 Other | | 0.1277 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 61 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731632 -19.228688 -19.228688 18.443916 -0.60111458 0.31275194 55.620112 -19.228688 0 731700 -19.230393 -19.230393 -0.36232061 -0.68147409 -0.136338 -0.26914973 -19.230393 0 731800 -19.230434 -19.230434 -0.010480946 0.2148225 -0.18168177 -0.064583566 -19.230434 0 731900 -19.230435 -19.230435 0.20667347 0.13004596 0.23559044 0.254384 -19.230435 0 732000 -19.230439 -19.230439 0.18007787 -0.2434001 0.22277247 0.56086124 -19.230439 0 732100 -19.23044 -19.23044 0.00036689216 0.00079956502 0.00037873669 -7.7625225e-05 -19.23044 0 732200 -19.23044 -19.23044 -0.0045171256 -0.006402912 -0.0036990855 -0.0034493794 -19.23044 0 732300 -19.23044 -19.23044 -0.0004295556 -0.002021883 0.0018254713 -0.0010922551 -19.23044 0 732400 -19.23044 -19.23044 -0.0010438212 -0.0025032713 0.00030772872 -0.000935921 -19.23044 0 732500 -19.23044 -19.23044 0.00027929909 0.00024401498 0.0003027195 0.00029116278 -19.23044 0 732542 -19.23044 -19.23044 0.00014591535 0.0002309855 4.0243453e-05 0.0001665171 -19.23044 0 Loop time of 5.77 on 1 procs for 910 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2286876474 -19.2304398978 -19.2304398978 Force two-norm initial, final = 0.238052 1.22837e-06 Force max component initial, final = 0.234048 9.72634e-07 Final line search alpha, max atom move = 1 9.72634e-07 Iterations, force evaluations = 910 1815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5186 | 5.5186 | 5.5186 | 0.0 | 95.64 Neigh | 0.074163 | 0.074163 | 0.074163 | 0.0 | 1.29 Comm | 0.047788 | 0.047788 | 0.047788 | 0.0 | 0.83 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.02 Other | | 0.1283 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 80 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732542 -19.216356 -19.216356 17.32482 -1.5878364 0.74334922 52.818947 -19.216356 0 732600 -19.217843 -19.217843 0.76785203 0.92780217 3.0237924 -1.6480385 -19.217843 0 732700 -19.217896 -19.217896 0.52164061 1.4250235 -0.31715604 0.45705435 -19.217896 0 732800 -19.217898 -19.217898 -0.088300196 -0.14007007 -0.027709998 -0.097120524 -19.217898 0 732900 -19.217899 -19.217899 0.0046794455 0.0058552575 -0.027218075 0.035401154 -19.217899 0 733000 -19.217899 -19.217899 -0.0012770894 -0.011800813 -0.002111362 0.010080907 -19.217899 0 733100 -19.217899 -19.217899 -2.2963529e-05 0.00014460332 -0.0015359594 0.0013224655 -19.217899 0 733200 -19.217899 -19.217899 0.00016388742 9.7423262e-05 0.00014516143 0.00024907757 -19.217899 0 733246 -19.217899 -19.217899 2.64919e-06 5.4849843e-06 5.8927822e-06 -3.4301967e-06 -19.217899 0 Loop time of 4.48287 on 1 procs for 704 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2163557379 -19.2178985455 -19.2178985455 Force two-norm initial, final = 0.226112 8.52332e-08 Force max component initial, final = 0.222384 2.48226e-08 Final line search alpha, max atom move = 0.5 1.24113e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2809 | 4.2809 | 4.2809 | 0.0 | 95.50 Neigh | 0.062817 | 0.062817 | 0.062817 | 0.0 | 1.40 Comm | 0.037775 | 0.037775 | 0.037775 | 0.0 | 0.84 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.02 Other | | 0.1004 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733246 -19.214903 -19.214903 3.6739931 0.88255914 -1.2809066 11.420327 -19.214903 0 733300 -19.21498 -19.21498 0.1113048 -0.6047421 0.0048116554 0.93384483 -19.21498 0 733400 -19.214983 -19.214983 -0.13212717 0.06268578 -0.24205682 -0.21701048 -19.214983 0 733500 -19.214984 -19.214984 -0.032066545 -0.06998497 -0.05577489 0.029560225 -19.214984 0 733600 -19.214984 -19.214984 -0.091135665 -0.090474589 -0.11202093 -0.070911473 -19.214984 0 733700 -19.214984 -19.214984 0.028310624 0.031792062 0.020169835 0.032969976 -19.214984 0 733800 -19.214984 -19.214984 0.0038621765 -0.0028872826 -0.0057300501 0.020203862 -19.214984 0 733900 -19.214984 -19.214984 -0.0013714118 -0.0034100863 -0.0020627662 0.0013586171 -19.214984 0 734000 -19.214984 -19.214984 0.00066286557 0.0012650303 0.0011797985 -0.00045623206 -19.214984 0 734100 -19.214984 -19.214984 9.3255228e-05 0.0001287418 5.6064215e-05 9.495967e-05 -19.214984 0 734200 -19.214984 -19.214984 3.018021e-06 -5.4246944e-06 8.5143549e-06 5.9644026e-06 -19.214984 0 734300 -19.214984 -19.214984 9.5436447e-08 6.258199e-07 -5.9782817e-07 2.5831761e-07 -19.214984 0 734400 -19.214984 -19.214984 -8.9985006e-08 1.1727441e-07 -1.7879052e-08 -3.6935038e-07 -19.214984 0 734500 -19.214984 -19.214984 -1.5239239e-07 -3.231019e-08 -6.4844869e-08 -3.6002213e-07 -19.214984 0 734600 -19.214984 -19.214984 -1.585128e-07 -1.262764e-07 -8.6518329e-08 -2.6274368e-07 -19.214984 0 734700 -19.214984 -19.214984 4.9448032e-09 2.3387725e-08 -6.8913493e-09 -1.6619663e-09 -19.214984 0 734800 -19.214984 -19.214984 4.5085443e-10 1.4596012e-09 -1.0410713e-09 9.3403339e-10 -19.214984 0 734833 -19.214984 -19.214984 1.2554692e-09 1.0387016e-09 1.7537813e-09 9.7392483e-10 -19.214984 0 Loop time of 10.0057 on 1 procs for 1587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2149030044 -19.214983894 -19.214983894 Force two-norm initial, final = 0.0493245 1.04067e-11 Force max component initial, final = 0.0481095 7.38907e-12 Final line search alpha, max atom move = 1 7.38907e-12 Iterations, force evaluations = 1587 3169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6792 | 9.6792 | 9.6792 | 0.0 | 96.74 Neigh | 0.015574 | 0.015574 | 0.015574 | 0.0 | 0.16 Comm | 0.078069 | 0.078069 | 0.078069 | 0.0 | 0.78 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.001771 | 0.001771 | 0.001771 | 0.0 | 0.02 Other | | 0.2307 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734833 -19.202657 -19.202657 15.477292 -1.8211026 0.57285028 47.68013 -19.202657 0 734900 -19.203879 -19.203879 0.11081283 -0.3039669 0.72252893 -0.086123535 -19.203879 0 735000 -19.203912 -19.203912 0.015057117 0.032225539 -0.017862392 0.030808203 -19.203912 0 735100 -19.203913 -19.203913 0.010807567 0.037120637 -0.0012590467 -0.0034388891 -19.203913 0 735200 -19.203913 -19.203913 0.055959437 0.13618677 0.022626589 0.0090649498 -19.203913 0 735300 -19.203913 -19.203913 0.042431345 0.020978312 0.013676892 0.09263883 -19.203913 0 735400 -19.203913 -19.203913 0.0067107096 -0.0020737953 0.021447237 0.00075868714 -19.203913 0 735500 -19.203913 -19.203913 0.0025642323 0.014877016 -0.014232224 0.0070479048 -19.203913 0 735600 -19.203913 -19.203913 0.001446956 0.0013873504 -0.00085413633 0.0038076541 -19.203913 0 735700 -19.203913 -19.203913 3.01303e-07 1.4535613e-05 -1.2097025e-05 -1.5346794e-06 -19.203913 0 735800 -19.203913 -19.203913 -1.4540297e-05 -1.8380069e-05 -1.9910271e-05 -5.3305528e-06 -19.203913 0 735890 -19.203913 -19.203913 -9.9307455e-10 -4.4031892e-09 -7.1211267e-09 8.5450922e-09 -19.203913 0 Loop time of 6.66834 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2026567331 -19.2039130526 -19.2039130526 Force two-norm initial, final = 0.204208 3.33949e-10 Force max component initial, final = 0.200884 7.12066e-11 Final line search alpha, max atom move = 0.5 3.56033e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3997 | 6.3997 | 6.3997 | 0.0 | 95.97 Neigh | 0.059767 | 0.059767 | 0.059767 | 0.0 | 0.90 Comm | 0.055147 | 0.055147 | 0.055147 | 0.0 | 0.83 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.0011759 | 0.0011759 | 0.0011759 | 0.0 | 0.02 Other | | 0.1523 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735890 -19.193538 -19.193538 13.036172 -2.4271399 0.5808791 40.954777 -19.193538 0 735900 -19.194204 -19.194204 5.569163 -2.2994392 -0.73514036 19.742069 -19.194204 0 736000 -19.194475 -19.194475 -0.034523284 -0.43296132 0.50831768 -0.17892621 -19.194475 0 736100 -19.194477 -19.194477 -0.046032956 -0.075893689 -0.069916894 0.0077117133 -19.194477 0 736200 -19.194477 -19.194477 -0.0011277748 0.0022056046 0.010421922 -0.016010851 -19.194477 0 736300 -19.194477 -19.194477 -0.0010444152 -4.4778794e-05 -0.0013904148 -0.0016980518 -19.194477 0 736400 -19.194477 -19.194477 -0.0001242215 0.00054927768 0.00057923161 -0.0015011738 -19.194477 0 736500 -19.194477 -19.194477 6.4029277e-07 7.9415252e-07 1.2313086e-06 -1.0458285e-07 -19.194477 0 736596 -19.194477 -19.194477 -3.3225328e-10 -1.2123282e-08 4.7581379e-09 6.3683846e-09 -19.194477 0 Loop time of 4.38042 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1935382322 -19.1944768634 -19.1944768634 Force two-norm initial, final = 0.175624 1.75084e-09 Force max component initial, final = 0.172637 4.81541e-10 Final line search alpha, max atom move = 0.5 2.4077e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.209 | 4.209 | 4.209 | 0.0 | 96.09 Neigh | 0.034893 | 0.034893 | 0.034893 | 0.0 | 0.80 Comm | 0.036264 | 0.036264 | 0.036264 | 0.0 | 0.83 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.02 Other | | 0.09932 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736596 -19.185998 -19.185998 10.745208 -2.5203731 0.58771089 34.168286 -19.185998 0 736600 -19.186071 -19.186071 -13.910524 -22.639711 -24.104513 5.0126514 -19.186071 0 736700 -19.186653 -19.186653 0.19166357 2.531266 -0.48773423 -1.4685411 -19.186653 0 736800 -19.186657 -19.186657 -0.041423949 -0.21439047 0.094016648 -0.0038980277 -19.186657 0 736900 -19.186657 -19.186657 0.014399653 0.0032874063 -0.0042880871 0.044199639 -19.186657 0 737000 -19.186657 -19.186657 -0.0023363557 -0.00060849288 -0.0057836435 -0.00061693068 -19.186657 0 737100 -19.186657 -19.186657 -0.0051907154 -0.013222551 -0.00079011653 -0.0015594789 -19.186657 0 737200 -19.186657 -19.186657 -0.0019043396 -0.00043506992 -0.0051878329 -9.011583e-05 -19.186657 0 737300 -19.186657 -19.186657 9.3863113e-05 -0.0011480429 0.0040140216 -0.0025843894 -19.186657 0 737400 -19.186657 -19.186657 9.7125581e-05 0.00014512729 0.00021021254 -6.3963077e-05 -19.186657 0 737500 -19.186657 -19.186657 0.00013517941 0.00025367091 0.0002340447 -8.217738e-05 -19.186657 0 737600 -19.186657 -19.186657 5.8847917e-05 0.0001775019 0.00012289121 -0.00012384936 -19.186657 0 737700 -19.186657 -19.186657 -1.5773229e-05 -1.3222764e-05 -1.3057661e-05 -2.1039262e-05 -19.186657 0 737800 -19.186657 -19.186657 -9.8603787e-07 -2.2227914e-06 7.1126654e-06 -7.8479876e-06 -19.186657 0 737900 -19.186657 -19.186657 9.8057386e-09 7.4972413e-09 1.1417053e-08 1.0502921e-08 -19.186657 0 738000 -19.186657 -19.186657 1.9934865e-10 1.2989093e-10 1.6921015e-10 2.9894488e-10 -19.186657 0 738036 -19.186657 -19.186657 -2.1523655e-10 -2.5784917e-11 -2.7729067e-10 -3.4263407e-10 -19.186657 0 Loop time of 8.83972 on 1 procs for 1440 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1859980011 -19.1866574273 -19.1866574273 Force two-norm initial, final = 0.146687 2.62981e-12 Force max component initial, final = 0.144094 1.44495e-12 Final line search alpha, max atom move = 1 1.44495e-12 Iterations, force evaluations = 1440 2876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5114 | 8.5114 | 8.5114 | 0.0 | 96.29 Neigh | 0.053806 | 0.053806 | 0.053806 | 0.0 | 0.61 Comm | 0.071767 | 0.071767 | 0.071767 | 0.0 | 0.81 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.00 Modify | 0.0016353 | 0.0016353 | 0.0016353 | 0.0 | 0.02 Other | | 0.2008 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738036 -19.179957 -19.179957 8.569845 -2.1773505 0.37374617 27.513139 -19.179957 0 738100 -19.180376 -19.180376 -0.025174134 0.022218063 0.08046429 -0.17820475 -19.180376 0 738200 -19.180387 -19.180387 -0.11711211 -0.55749573 0.28711717 -0.080957772 -19.180387 0 738300 -19.180388 -19.180388 -0.099167875 -0.22277618 0.017824953 -0.092552393 -19.180388 0 738400 -19.180389 -19.180389 0.038327503 -0.08144574 -0.090174416 0.28660267 -19.180389 0 738500 -19.180389 -19.180389 -0.01977801 -0.019113206 -0.008092068 -0.032128755 -19.180389 0 738600 -19.180389 -19.180389 0.0028447978 -0.01055859 0.011701057 0.0073919266 -19.180389 0 738700 -19.180389 -19.180389 0.006231064 0.0052700854 0.0077511147 0.005671992 -19.180389 0 738800 -19.180389 -19.180389 0.0012547161 4.4837119e-05 0.0013025204 0.0024167909 -19.180389 0 738900 -19.180389 -19.180389 0.00080483426 0.00069831402 0.0011070004 0.00060918837 -19.180389 0 739000 -19.180389 -19.180389 0.00019926884 0.00038320617 0.00047106379 -0.00025646343 -19.180389 0 739100 -19.180389 -19.180389 -0.00023183878 -0.00016219822 -0.00024649175 -0.00028682636 -19.180389 0 739200 -19.180389 -19.180389 -0.00028934716 -0.00034533791 -0.00040502648 -0.00011767709 -19.180389 0 739300 -19.180389 -19.180389 0.00022569043 0.00022190268 0.00031412872 0.00014103989 -19.180389 0 739400 -19.180389 -19.180389 -9.3282186e-05 -8.5557101e-05 -0.00012116421 -7.3125247e-05 -19.180389 0 739444 -19.180389 -19.180389 7.5583526e-08 5.9416683e-07 -5.9014947e-07 2.2273322e-07 -19.180389 0 Loop time of 8.6575 on 1 procs for 1408 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1799573738 -19.1803893394 -19.1803893394 Force two-norm initial, final = 0.118165 1.50493e-07 Force max component initial, final = 0.116072 2.93032e-08 Final line search alpha, max atom move = 0.5 1.46516e-08 Iterations, force evaluations = 1408 2811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3567 | 8.3567 | 8.3567 | 0.0 | 96.53 Neigh | 0.033137 | 0.033137 | 0.033137 | 0.0 | 0.38 Comm | 0.068371 | 0.068371 | 0.068371 | 0.0 | 0.79 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.001581 | 0.001581 | 0.001581 | 0.0 | 0.02 Other | | 0.1974 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 35 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739444 -19.175358 -19.175358 6.3006672 -2.0673926 0.24739686 20.721997 -19.175358 0 739500 -19.175603 -19.175603 -1.0835354 -0.919397 -0.98194085 -1.3492682 -19.175603 0 739600 -19.17561 -19.17561 0.0077232102 -0.17058575 0.032508634 0.16124674 -19.17561 0 739700 -19.17561 -19.17561 -0.073081582 -0.12774023 -0.066003412 -0.025501104 -19.17561 0 739800 -19.17561 -19.17561 -0.0021006385 -0.027729228 -0.010633538 0.03206085 -19.17561 0 739900 -19.17561 -19.17561 0.0011703984 0.0015183663 0.00021704502 0.0017757838 -19.17561 0 740000 -19.17561 -19.17561 -2.4455038e-05 -1.6595263e-05 -4.3931639e-05 -1.2838213e-05 -19.17561 0 740100 -19.17561 -19.17561 -4.3068084e-05 -5.7063339e-05 2.4640837e-05 -9.6781749e-05 -19.17561 0 740200 -19.17561 -19.17561 -1.4892295e-06 -1.2757278e-06 -1.5824261e-06 -1.6095346e-06 -19.17561 0 740300 -19.17561 -19.17561 -1.3748948e-07 -1.4020877e-07 -1.7327993e-07 -9.8979729e-08 -19.17561 0 740400 -19.17561 -19.17561 -7.7140105e-10 -1.0647577e-09 -1.1476019e-09 -1.0184361e-10 -19.17561 0 740454 -19.17561 -19.17561 9.0581326e-11 7.682368e-11 -1.234267e-11 2.0726297e-10 -19.17561 0 Loop time of 6.22622 on 1 procs for 1010 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.175357679 -19.1756098039 -19.1756098039 Force two-norm initial, final = 0.0891904 9.63638e-13 Force max component initial, final = 0.0874494 8.74675e-13 Final line search alpha, max atom move = 1 8.74675e-13 Iterations, force evaluations = 1010 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.019 | 6.019 | 6.019 | 0.0 | 96.67 Neigh | 0.015595 | 0.015595 | 0.015595 | 0.0 | 0.25 Comm | 0.048687 | 0.048687 | 0.048687 | 0.0 | 0.78 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0010962 | 0.0010962 | 0.0010962 | 0.0 | 0.02 Other | | 0.1416 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740454 -19.172136 -19.172136 4.5417686 -1.316261 0.2669104 14.674656 -19.172136 0 740500 -19.172255 -19.172255 -0.025573271 0.016463778 -0.0050469952 -0.088136597 -19.172255 0 740600 -19.172262 -19.172262 -0.0011336667 0.0030102511 0.00040528006 -0.0068165313 -19.172262 0 740700 -19.172262 -19.172262 -7.607695e-05 -0.00016833581 -0.00012784009 6.794504e-05 -19.172262 0 740793 -19.172262 -19.172262 0.00015116105 -0.00064739321 2.6665562e-06 0.0010982098 -19.172262 0 Loop time of 2.08292 on 1 procs for 339 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1721356781 -19.1722621641 -19.1722621641 Force two-norm initial, final = 0.063095 5.42458e-06 Force max component initial, final = 0.0619436 4.6357e-06 Final line search alpha, max atom move = 1 4.6357e-06 Iterations, force evaluations = 339 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0012 | 2.0012 | 2.0012 | 0.0 | 96.08 Neigh | 0.016272 | 0.016272 | 0.016272 | 0.0 | 0.78 Comm | 0.017365 | 0.017365 | 0.017365 | 0.0 | 0.83 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.02 Other | | 0.0477 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740793 -19.170245 -19.170245 2.6865813 -0.77598202 0.24819797 8.5875279 -19.170245 0 740800 -19.170274 -19.170274 0.051624371 0.25643146 0.1342116 -0.23576996 -19.170274 0 740900 -19.170289 -19.170289 -0.00060565327 0.0021002474 -0.0044591848 0.00054197754 -19.170289 0 741000 -19.170289 -19.170289 -0.00017816778 -0.0019086149 0.00049539558 0.00087871598 -19.170289 0 741100 -19.170289 -19.170289 -0.0024379708 -0.0045994885 -0.00051632267 -0.0021981013 -19.170289 0 741200 -19.170289 -19.170289 4.7896093e-05 7.2070539e-05 0.00010801721 -3.6399471e-05 -19.170289 0 741260 -19.170289 -19.170289 3.5394568e-05 -1.0738166e-05 5.0266352e-05 6.6655519e-05 -19.170289 0 Loop time of 2.89141 on 1 procs for 467 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1702448499 -19.1702890881 -19.1702890881 Force two-norm initial, final = 0.0369357 4.15501e-07 Force max component initial, final = 0.0362554 2.81412e-07 Final line search alpha, max atom move = 1 2.81412e-07 Iterations, force evaluations = 467 933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7916 | 2.7916 | 2.7916 | 0.0 | 96.55 Neigh | 0.0093989 | 0.0093989 | 0.0093989 | 0.0 | 0.33 Comm | 0.023193 | 0.023193 | 0.023193 | 0.0 | 0.80 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.02 Other | | 0.06656 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741260 -19.169667 -19.169667 0.86124319 -0.17866909 0.043134575 2.7192641 -19.169667 0 741300 -19.169671 -19.169671 0.1522722 0.13936687 0.11066284 0.20678689 -19.169671 0 741400 -19.169671 -19.169671 -0.084666206 -0.11746547 -0.045533547 -0.090999605 -19.169671 0 741500 -19.169671 -19.169671 0.047576204 0.065351956 0.038498044 0.038878613 -19.169671 0 741600 -19.169671 -19.169671 -0.01369079 -0.01373206 -0.015523301 -0.011817011 -19.169671 0 741700 -19.169672 -19.169672 0.00016654856 -0.00028106992 0.0007825422 -1.8266065e-06 -19.169672 0 741800 -19.169672 -19.169672 6.59576e-05 0.00018971213 0.00024262726 -0.00023446659 -19.169672 0 741900 -19.169672 -19.169672 1.8460689e-07 6.6422579e-07 3.1986068e-07 -4.3026581e-07 -19.169672 0 741966 -19.169672 -19.169672 -4.759454e-10 -2.0090951e-09 -1.5833069e-09 2.1645658e-09 -19.169672 0 Loop time of 4.68429 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1696670823 -19.1696715003 -19.1696715003 Force two-norm initial, final = 0.011667 7.53598e-10 Force max component initial, final = 0.0114816 1.80134e-10 Final line search alpha, max atom move = 0.5 9.00672e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5347 | 4.5347 | 4.5347 | 0.0 | 96.81 Neigh | 0.0035324 | 0.0035324 | 0.0035324 | 0.0 | 0.08 Comm | 0.036309 | 0.036309 | 0.036309 | 0.0 | 0.78 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.02 Other | | 0.1087 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741966 -19.170397 -19.170397 -0.90996777 0.32946103 -0.0069469312 -3.0524174 -19.170397 0 742000 -19.170402 -19.170402 0.025433839 0.0089052251 0.047237195 0.020159097 -19.170402 0 742100 -19.170403 -19.170403 0.0029226664 0.0036800154 0.0076447213 -0.0025567377 -19.170403 0 742200 -19.170403 -19.170403 0.0017475871 0.0030037573 0.00026068047 0.0019783234 -19.170403 0 742300 -19.170403 -19.170403 1.4079147e-06 -5.3171285e-06 2.0398355e-06 7.501037e-06 -19.170403 0 742400 -19.170403 -19.170403 1.9417671e-06 1.3582491e-07 2.3900503e-07 5.4504714e-06 -19.170403 0 742500 -19.170403 -19.170403 -4.0986293e-07 -3.9423858e-07 -3.9481081e-07 -4.4053941e-07 -19.170403 0 742600 -19.170403 -19.170403 9.3022092e-07 1.5330781e-06 1.5022796e-06 -2.4469498e-07 -19.170403 0 742700 -19.170403 -19.170403 8.7220722e-09 2.0361098e-08 2.2735294e-08 -1.6930175e-08 -19.170403 0 742714 -19.170403 -19.170403 -5.6015605e-09 2.1968416e-07 1.9690184e-07 -4.3339067e-07 -19.170403 0 Loop time of 4.6535 on 1 procs for 748 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1703967936 -19.1704025347 -19.1704025347 Force two-norm initial, final = 0.0131452 2.2193e-09 Force max component initial, final = 0.0128887 1.82997e-09 Final line search alpha, max atom move = 1 1.82997e-09 Iterations, force evaluations = 748 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5063 | 4.5063 | 4.5063 | 0.0 | 96.84 Neigh | 0.0016088 | 0.0016088 | 0.0016088 | 0.0 | 0.03 Comm | 0.036482 | 0.036482 | 0.036482 | 0.0 | 0.78 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.02 Other | | 0.108 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742714 -19.172429 -19.172429 -2.7100076 0.76042457 -0.24154772 -8.6488997 -19.172429 0 742800 -19.172475 -19.172475 0.027114767 0.14880252 -0.067416496 -4.1723317e-05 -19.172475 0 742900 -19.172476 -19.172476 -0.017060838 0.018725417 -0.02541341 -0.04449452 -19.172476 0 743000 -19.172476 -19.172476 -0.0016862848 -0.011215497 0.0060212568 0.00013538583 -19.172476 0 743100 -19.172476 -19.172476 7.9818871e-05 2.2668045e-05 6.2786847e-05 0.00015400172 -19.172476 0 743122 -19.172476 -19.172476 0.00016939643 -0.0010069073 -0.00033371654 0.0018488132 -19.172476 0 Loop time of 2.47137 on 1 procs for 408 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1724285019 -19.1724756259 -19.1724756259 Force two-norm initial, final = 0.0371921 9.01838e-06 Force max component initial, final = 0.0365182 7.80621e-06 Final line search alpha, max atom move = 1 7.80621e-06 Iterations, force evaluations = 408 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3859 | 2.3859 | 2.3859 | 0.0 | 96.54 Neigh | 0.0093603 | 0.0093603 | 0.0093603 | 0.0 | 0.38 Comm | 0.019472 | 0.019472 | 0.019472 | 0.0 | 0.79 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.02 Other | | 0.05608 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743122 -19.175798 -19.175798 -4.3046051 1.3210577 -0.1772966 -14.057576 -19.175798 0 743200 -19.175924 -19.175924 0.023148958 0.21027694 -0.18489784 0.044067773 -19.175924 0 743300 -19.175925 -19.175925 0.093522089 -0.0074302303 0.1180899 0.16990659 -19.175925 0 743400 -19.175925 -19.175925 -0.068685343 -0.16626793 -0.024964391 -0.014823705 -19.175925 0 743500 -19.175925 -19.175925 0.050358685 0.076717065 0.017119718 0.057239271 -19.175925 0 743600 -19.175925 -19.175925 0.0019969426 0.0015085809 0.0022191627 0.0022630844 -19.175925 0 743700 -19.175925 -19.175925 0.00083854487 0.00039950456 0.00094779714 0.0011683329 -19.175925 0 743800 -19.175925 -19.175925 0.00022627994 -0.00014019404 0.00095952586 -0.000140492 -19.175925 0 743900 -19.175925 -19.175925 -0.00016511057 -0.00043941758 -0.00032514466 0.00026923052 -19.175925 0 744000 -19.175925 -19.175925 -1.133408e-05 -8.4993926e-06 -1.2060461e-05 -1.3442386e-05 -19.175925 0 744100 -19.175925 -19.175925 -1.9302366e-07 -8.7560065e-08 -1.2431797e-07 -3.6719293e-07 -19.175925 0 744179 -19.175925 -19.175925 -4.410529e-10 -6.8502823e-10 -1.5890669e-10 -4.7922377e-10 -19.175925 0 Loop time of 6.64384 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1757979123 -19.1759254012 -19.1759254012 Force two-norm initial, final = 0.0604679 2.29658e-10 Force max component initial, final = 0.0593488 4.52461e-11 Final line search alpha, max atom move = 0.5 2.26231e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4139 | 6.4139 | 6.4139 | 0.0 | 96.54 Neigh | 0.024671 | 0.024671 | 0.024671 | 0.0 | 0.37 Comm | 0.052241 | 0.052241 | 0.052241 | 0.0 | 0.79 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0011933 | 0.0011933 | 0.0011933 | 0.0 | 0.02 Other | | 0.1516 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744179 -19.180553 -19.180553 -6.0772597 1.5102322 -0.25598662 -19.486025 -19.180553 0 744200 -19.180763 -19.180763 2.3025089 -1.0440786 3.0087854 4.9428198 -19.180763 0 744300 -19.180802 -19.180802 0.14900409 0.035037094 0.42602777 -0.014052577 -19.180802 0 744400 -19.180803 -19.180803 -0.0046485569 -0.0067018826 0.026533944 -0.033777732 -19.180803 0 744468 -19.180803 -19.180803 -4.7891077e-05 0.00021091489 -0.00039299562 3.8407504e-05 -19.180803 0 Loop time of 1.79665 on 1 procs for 289 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1805533268 -19.1808026689 -19.1808026689 Force two-norm initial, final = 0.0836934 3.07773e-06 Force max component initial, final = 0.0822522 1.65849e-06 Final line search alpha, max atom move = 1 1.65849e-06 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7042 | 1.7042 | 1.7042 | 0.0 | 94.85 Neigh | 0.035325 | 0.035325 | 0.035325 | 0.0 | 1.97 Comm | 0.016171 | 0.016171 | 0.016171 | 0.0 | 0.90 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.02 Other | | 0.0406 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744468 -19.186758 -19.186758 -7.7001436 1.935962 -0.39104426 -24.645348 -19.186758 0 744500 -19.187129 -19.187129 -0.082740369 -2.7016018 1.3943937 1.058987 -19.187129 0 744600 -19.187164 -19.187164 0.03078317 0.212973 0.00011474042 -0.12073823 -19.187164 0 744700 -19.187166 -19.187166 0.05968335 -0.033315189 0.05899419 0.15337105 -19.187166 0 744800 -19.187167 -19.187167 0.18537677 0.24367334 -0.0017937335 0.31425071 -19.187167 0 744900 -19.187168 -19.187168 0.054168411 0.063860411 -0.048974299 0.14761912 -19.187168 0 745000 -19.187168 -19.187168 -0.0025716355 -8.4073579e-07 -0.0019041088 -0.0058099569 -19.187168 0 745100 -19.187168 -19.187168 0.0037417729 0.004056271 0.002657599 0.0045114486 -19.187168 0 745184 -19.187168 -19.187168 1.2358997e-07 -3.878907e-06 -6.0968311e-07 4.85936e-06 -19.187168 0 Loop time of 4.56904 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1867584394 -19.1871682818 -19.1871682818 Force two-norm initial, final = 0.10587 1.31389e-07 Force max component initial, final = 0.104004 2.70715e-08 Final line search alpha, max atom move = 0.5 1.35357e-08 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3952 | 4.3952 | 4.3952 | 0.0 | 96.20 Neigh | 0.032026 | 0.032026 | 0.032026 | 0.0 | 0.70 Comm | 0.036972 | 0.036972 | 0.036972 | 0.0 | 0.81 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.02 Other | | 0.1038 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745184 -19.194484 -19.194484 -9.3586449 2.0356788 -0.34241485 -29.769199 -19.194484 0 745200 -19.194972 -19.194972 -2.9279322 -3.5420063 -3.8488961 -1.3928941 -19.194972 0 745300 -19.19509 -19.19509 -0.91665152 -1.2893003 -2.0941501 0.63349589 -19.19509 0 745400 -19.195094 -19.195094 -0.1290887 -0.055852293 -0.22777899 -0.10363481 -19.195094 0 745500 -19.195094 -19.195094 0.084205436 0.17896359 0.020987011 0.052665702 -19.195094 0 745600 -19.195096 -19.195096 0.018093698 -0.012487274 0.047511252 0.019257116 -19.195096 0 745700 -19.195096 -19.195096 0.0097756656 -0.029282073 0.059239412 -0.00063034291 -19.195096 0 745800 -19.195096 -19.195096 0.01438893 0.010369871 0.037940698 -0.0051437782 -19.195096 0 745900 -19.195096 -19.195096 0.0016886702 -0.0025518695 -0.015984839 0.023602719 -19.195096 0 746000 -19.195096 -19.195096 2.4448771e-08 0.00013342037 -0.00012968479 -3.6622306e-06 -19.195096 0 746074 -19.195096 -19.195096 -1.6533237e-05 0.00049254811 -0.00025394423 -0.00028820359 -19.195096 0 Loop time of 5.6268 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1944840813 -19.195096082 -19.195096082 Force two-norm initial, final = 0.127769 2.64276e-06 Force max component initial, final = 0.125587 2.07702e-06 Final line search alpha, max atom move = 1 2.07702e-06 Iterations, force evaluations = 890 1779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3844 | 5.3844 | 5.3844 | 0.0 | 95.69 Neigh | 0.06414 | 0.06414 | 0.06414 | 0.0 | 1.14 Comm | 0.04805 | 0.04805 | 0.04805 | 0.0 | 0.85 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.01 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.02 Other | | 0.129 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746074 -19.203785 -19.203785 -11.065378 1.9468764 -0.33855899 -34.804452 -19.203785 0 746100 -19.204534 -19.204534 2.2208706 8.1441706 -3.0384823 1.5569235 -19.204534 0 746200 -19.204633 -19.204633 -0.62818791 -0.34086267 -1.1903346 -0.35336646 -19.204633 0 746300 -19.204636 -19.204636 0.0046137131 0.0014742078 -0.18388362 0.19625055 -19.204636 0 746400 -19.204636 -19.204636 0.014542606 0.040782984 0.056533004 -0.053688171 -19.204636 0 746500 -19.204636 -19.204636 0.010390812 0.011270328 0.02032236 -0.00042025286 -19.204636 0 746600 -19.204636 -19.204636 0.00047531532 0.00073539511 0.0010443729 -0.00035382208 -19.204636 0 746700 -19.204636 -19.204636 4.3382682e-05 8.6185558e-05 0.00012150212 -7.7539632e-05 -19.204636 0 746778 -19.204636 -19.204636 1.8206455e-05 -0.00050091131 0.00033279038 0.00022274029 -19.204636 0 Loop time of 4.3844 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2037854075 -19.2046361844 -19.2046361844 Force two-norm initial, final = 0.149236 2.71038e-06 Force max component initial, final = 0.146773 2.11131e-06 Final line search alpha, max atom move = 1 2.11131e-06 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.205 | 4.205 | 4.205 | 0.0 | 95.91 Neigh | 0.040076 | 0.040076 | 0.040076 | 0.0 | 0.91 Comm | 0.036776 | 0.036776 | 0.036776 | 0.0 | 0.84 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.00 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.02 Other | | 0.1015 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746778 -19.214685 -19.214685 -12.739269 1.5385341 -0.35191895 -39.404422 -19.214685 0 746800 -19.215634 -19.215634 -3.8378117 -2.3510019 1.025979 -10.188412 -19.215634 0 746900 -19.215797 -19.215797 0.25690937 0.65450077 0.71025902 -0.59403167 -19.215797 0 747000 -19.215799 -19.215799 -0.031978856 -0.081475872 -0.078903862 0.064443165 -19.215799 0 747100 -19.215799 -19.215799 0.0057417998 0.012414879 0.0063307273 -0.0015202072 -19.215799 0 747200 -19.215799 -19.215799 0.001581123 0.001100153 0.0016133955 0.0020298204 -19.215799 0 747300 -19.215799 -19.215799 0.0009213376 0.00012004246 0.00070603713 0.0019379332 -19.215799 0 747400 -19.215799 -19.215799 0.00030916088 4.1671298e-05 -2.4181207e-05 0.00090999256 -19.215799 0 747434 -19.215799 -19.215799 -0.00012599137 -0.00017116883 -0.00041282878 0.0002060235 -19.215799 0 Loop time of 4.14287 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2146846539 -19.2157992488 -19.2157992488 Force two-norm initial, final = 0.168804 2.09009e-06 Force max component initial, final = 0.166096 1.73936e-06 Final line search alpha, max atom move = 1 1.73936e-06 Iterations, force evaluations = 656 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9554 | 3.9554 | 3.9554 | 0.0 | 95.48 Neigh | 0.055909 | 0.055909 | 0.055909 | 0.0 | 1.35 Comm | 0.035793 | 0.035793 | 0.035793 | 0.0 | 0.86 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.02 Other | | 0.09485 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747434 -19.227129 -19.227129 -14.326434 1.0751085 -0.40812025 -43.646291 -19.227129 0 747500 -19.22847 -19.22847 -0.10928197 -0.0089930574 -0.30579971 -0.01305316 -19.22847 0 747600 -19.228511 -19.228511 -0.058864929 -0.029602891 -0.078489187 -0.068502709 -19.228511 0 747700 -19.228512 -19.228512 0.025403047 0.065419067 0.0062290038 0.0045610708 -19.228512 0 747800 -19.228512 -19.228512 -0.028770492 -0.019208554 -0.033997329 -0.033105594 -19.228512 0 747900 -19.228513 -19.228513 -0.003869686 0.0030943644 -0.0060647347 -0.0086386878 -19.228513 0 748000 -19.228513 -19.228513 -6.483958e-05 -8.8129789e-05 8.0024376e-07 -0.0001071892 -19.228513 0 748007 -19.228513 -19.228513 -2.136849e-06 -3.2274898e-06 1.5859967e-05 -1.9043024e-05 -19.228513 0 Loop time of 3.68821 on 1 procs for 573 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.227128615 -19.2285125455 -19.2285125455 Force two-norm initial, final = 0.186826 1.67566e-07 Force max component initial, final = 0.183883 8.02314e-08 Final line search alpha, max atom move = 0.5 4.01157e-08 Iterations, force evaluations = 573 1145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5177 | 3.5177 | 3.5177 | 0.0 | 95.38 Neigh | 0.053514 | 0.053514 | 0.053514 | 0.0 | 1.45 Comm | 0.031889 | 0.031889 | 0.031889 | 0.0 | 0.86 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.02 Other | | 0.08434 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 55 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748007 -19.240891 -19.240891 -15.319193 0.10411439 0.057940393 -46.119633 -19.240891 0 748100 -19.242432 -19.242432 0.44501485 0.42964382 0.27259177 0.63280895 -19.242432 0 748200 -19.242482 -19.242482 0.0028070488 0.020854427 0.015620317 -0.028053598 -19.242482 0 748300 -19.242483 -19.242483 0.0019287381 -0.015075824 -0.0012527117 0.02211475 -19.242483 0 748400 -19.242483 -19.242483 0.020886599 0.0087065652 0.031891786 0.022061446 -19.242483 0 748500 -19.242483 -19.242483 -0.00014361915 -0.00034412897 -2.3768246e-05 -6.2960248e-05 -19.242483 0 748526 -19.242483 -19.242483 -0.00051241835 -0.00097072193 0.00040731702 -0.00097385016 -19.242483 0 Loop time of 3.33542 on 1 procs for 519 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2408906056 -19.2424827548 -19.2424827548 Force two-norm initial, final = 0.197355 7.26764e-06 Force max component initial, final = 0.194195 4.10079e-06 Final line search alpha, max atom move = 1 4.10079e-06 Iterations, force evaluations = 519 1035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.157 | 3.157 | 3.157 | 0.0 | 94.65 Neigh | 0.071839 | 0.071839 | 0.071839 | 0.0 | 2.15 Comm | 0.030459 | 0.030459 | 0.030459 | 0.0 | 0.91 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.02 Other | | 0.07535 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 80 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748526 -19.255402 -19.255402 -15.746803 -1.3236144 0.63451481 -46.551309 -19.255402 0 748600 -19.257021 -19.257021 0.069084597 0.22068918 0.29662584 -0.31006122 -19.257021 0 748700 -19.257062 -19.257062 -0.036579226 -0.051081242 -0.025507381 -0.033149055 -19.257062 0 748800 -19.257063 -19.257063 0.039796407 0.045111482 0.059933492 0.014344247 -19.257063 0 748900 -19.257063 -19.257063 0.0041751373 -0.029533676 0.042738053 -0.00067896518 -19.257063 0 749000 -19.257063 -19.257063 -0.0018394755 0.00056394517 -0.0028120882 -0.0032702833 -19.257063 0 749100 -19.257063 -19.257063 0.0013334488 0.00044566537 0.0016980085 0.0018566726 -19.257063 0 749200 -19.257063 -19.257063 -0.00051746393 -0.00050515726 -0.00053329576 -0.00051393876 -19.257063 0 749300 -19.257063 -19.257063 -1.7288055e-05 -1.6468066e-05 2.5600674e-05 -6.0996773e-05 -19.257063 0 749400 -19.257063 -19.257063 1.1741837e-05 1.3353441e-05 -1.8695424e-05 4.0567495e-05 -19.257063 0 749500 -19.257063 -19.257063 -2.6545803e-06 -2.4326957e-06 -2.4061667e-06 -3.1248785e-06 -19.257063 0 749583 -19.257063 -19.257063 -3.8901902e-10 -2.5327246e-08 4.3626943e-08 -1.9466754e-08 -19.257063 0 Loop time of 6.65382 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2554018969 -19.2570629312 -19.2570629312 Force two-norm initial, final = 0.199308 6.88176e-09 Force max component initial, final = 0.195899 1.69378e-09 Final line search alpha, max atom move = 0.5 8.46888e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3899 | 6.3899 | 6.3899 | 0.0 | 96.03 Neigh | 0.057661 | 0.057661 | 0.057661 | 0.0 | 0.87 Comm | 0.054657 | 0.054657 | 0.054657 | 0.0 | 0.82 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.00 Modify | 0.0011506 | 0.0011506 | 0.0011506 | 0.0 | 0.02 Other | | 0.1502 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749583 -19.269635 -19.269635 -15.33397 -3.328769 1.4941057 -44.167245 -19.269635 0 749600 -19.270918 -19.270918 0.279993 1.3536632 -5.4931867 4.9795025 -19.270918 0 749700 -19.271132 -19.271132 0.007546191 0.020645777 0.2698246 -0.2678318 -19.271132 0 749800 -19.271142 -19.271142 -0.037183381 -0.059159017 0.10692795 -0.15931908 -19.271142 0 749900 -19.271142 -19.271142 -0.042058424 -0.088651872 0.045462964 -0.082986363 -19.271142 0 750000 -19.271142 -19.271142 0.0083364107 0.01237229 0.0075459954 0.0050909469 -19.271142 0 750100 -19.271142 -19.271142 -0.0091774131 -0.006430223 -0.012221795 -0.0088802216 -19.271142 0 750200 -19.271142 -19.271142 0.0024792149 0.0044735712 0.0010459912 0.0019180824 -19.271142 0 750300 -19.271142 -19.271142 8.9732911e-06 4.4247545e-05 -2.4607694e-05 7.2800221e-06 -19.271142 0 750307 -19.271142 -19.271142 -2.0123647e-06 -1.7899452e-05 1.2835171e-05 -9.7281273e-07 -19.271142 0 Loop time of 4.49877 on 1 procs for 724 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2696354963 -19.2711423465 -19.2711423465 Force two-norm initial, final = 0.189603 1.50528e-07 Force max component initial, final = 0.18576 7.52345e-08 Final line search alpha, max atom move = 0.5 3.76172e-08 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3157 | 4.3157 | 4.3157 | 0.0 | 95.93 Neigh | 0.043575 | 0.043575 | 0.043575 | 0.0 | 0.97 Comm | 0.037181 | 0.037181 | 0.037181 | 0.0 | 0.83 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.02 Other | | 0.1014 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750307 -19.282044 -19.282044 -13.195395 -5.358406 3.1410402 -37.368818 -19.282044 0 750400 -19.2831 -19.2831 -0.065053045 -0.60792188 -0.15955288 0.57231562 -19.2831 0 750500 -19.283112 -19.283112 -0.18024365 -0.23242618 0.072325724 -0.38063051 -19.283112 0 750600 -19.283114 -19.283114 0.18538016 0.36022057 -0.077532912 0.27345281 -19.283114 0 750700 -19.283114 -19.283114 -0.02583402 -0.025797701 -0.073648214 0.021943855 -19.283114 0 750800 -19.283114 -19.283114 -0.010130796 -0.024880005 -0.011566884 0.0060545016 -19.283114 0 750900 -19.283114 -19.283114 -0.016579213 -0.01042624 -0.034552141 -0.0047592567 -19.283114 0 751000 -19.283114 -19.283114 -0.0031368938 -0.0069893478 0.0004722568 -0.0028935902 -19.283114 0 751100 -19.283114 -19.283114 -0.00027758954 -0.0003625092 -0.00029355377 -0.00017670564 -19.283114 0 751200 -19.283114 -19.283114 5.5120879e-05 7.9065122e-05 0.00015433629 -6.8038776e-05 -19.283114 0 751300 -19.283114 -19.283114 3.3336051e-06 -4.8264269e-05 -6.8766073e-06 6.5141692e-05 -19.283114 0 751364 -19.283114 -19.283114 -2.5409942e-09 2.6192281e-09 -8.1314284e-09 -2.1107822e-09 -19.283114 0 Loop time of 6.63571 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2820441273 -19.2831140172 -19.2831140172 Force two-norm initial, final = 0.161983 1.39195e-09 Force max component initial, final = 0.157084 2.73622e-10 Final line search alpha, max atom move = 0.5 1.36811e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.387 | 6.387 | 6.387 | 0.0 | 96.25 Neigh | 0.043433 | 0.043433 | 0.043433 | 0.0 | 0.65 Comm | 0.053426 | 0.053426 | 0.053426 | 0.0 | 0.81 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.0011923 | 0.0011923 | 0.0011923 | 0.0 | 0.02 Other | | 0.1504 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 Neighbor list builds = 49 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751364 -19.290694 -19.290694 -9.0174235 -7.2447911 5.2313216 -25.038801 -19.290694 0 751400 -19.291136 -19.291136 0.39986091 -0.079452826 0.48399662 0.79503892 -19.291136 0 751500 -19.291174 -19.291174 -0.1561481 -0.24680936 -0.031728838 -0.18990611 -19.291174 0 751600 -19.291175 -19.291175 0.0022201614 0.0063782768 -0.0056137361 0.0058959434 -19.291175 0 751700 -19.291175 -19.291175 -8.4693498e-05 -7.9170074e-05 3.7260734e-05 -0.00021217115 -19.291175 0 751726 -19.291175 -19.291175 1.0807344e-06 -1.1307512e-05 -1.3892801e-05 2.8442516e-05 -19.291175 0 Loop time of 2.33224 on 1 procs for 362 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.290693727 -19.2911746329 -19.2911746329 Force two-norm initial, final = 0.113546 2.63984e-07 Force max component initial, final = 0.105208 1.19518e-07 Final line search alpha, max atom move = 0.5 5.97591e-08 Iterations, force evaluations = 362 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2107 | 2.2107 | 2.2107 | 0.0 | 94.79 Neigh | 0.047043 | 0.047043 | 0.047043 | 0.0 | 2.02 Comm | 0.021374 | 0.021374 | 0.021374 | 0.0 | 0.92 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.00 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.02 Other | | 0.0526 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751726 -19.294108 -19.294108 -3.5547355 -8.9488911 7.6396874 -9.3550027 -19.294108 0 751800 -19.294175 -19.294175 0.45620279 0.42703832 0.2715518 0.67001825 -19.294175 0 751900 -19.294178 -19.294178 -0.093250382 -0.28763492 0.26624734 -0.25836356 -19.294178 0 752000 -19.294178 -19.294178 -0.0088230037 -0.1017068 0.027510035 0.047727756 -19.294178 0 752100 -19.294179 -19.294179 -0.03276482 -0.0082548195 -0.01383213 -0.076207509 -19.294179 0 752200 -19.294179 -19.294179 -0.0012728162 0.00025381388 0.00175758 -0.0058298424 -19.294179 0 752300 -19.294179 -19.294179 0.00026258622 0.00036992379 0.00042704328 -9.2084098e-06 -19.294179 0 752400 -19.294179 -19.294179 0.00010480166 -6.8094564e-05 -3.6755708e-05 0.00041925524 -19.294179 0 752500 -19.294179 -19.294179 -0.00022581103 -0.00031148207 -0.00029404891 -7.1902112e-05 -19.294179 0 752600 -19.294179 -19.294179 -2.7393992e-08 -4.1415661e-08 -5.4053483e-08 1.328717e-08 -19.294179 0 752700 -19.294179 -19.294179 -2.5786172e-11 6.0707954e-11 -1.2584305e-10 -1.2223417e-11 -19.294179 0 752728 -19.294179 -19.294179 8.4664127e-11 -4.9053888e-11 3.3100015e-10 -2.7953883e-11 -19.294179 0 Loop time of 6.18275 on 1 procs for 1002 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2941078679 -19.2941785859 -19.2941785859 Force two-norm initial, final = 0.0636097 1.52511e-12 Force max component initial, final = 0.0392969 1.39002e-12 Final line search alpha, max atom move = 1 1.39002e-12 Iterations, force evaluations = 1002 2001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9765 | 5.9765 | 5.9765 | 0.0 | 96.66 Neigh | 0.014782 | 0.014782 | 0.014782 | 0.0 | 0.24 Comm | 0.048768 | 0.048768 | 0.048768 | 0.0 | 0.79 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.02 Other | | 0.1414 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752728 -19.29225 -19.29225 1.9107572 -9.6687903 9.2178732 6.1831886 -19.29225 0 752800 -19.292287 -19.292287 -0.0078787852 -0.029009571 0.032546211 -0.027172995 -19.292287 0 752900 -19.292288 -19.292288 -0.01886352 -0.047021047 0.0044316302 -0.014001142 -19.292288 0 753000 -19.292288 -19.292288 -2.0328534e-05 -1.3731425e-05 -2.8063517e-05 -1.919066e-05 -19.292288 0 753006 -19.292288 -19.292288 -5.5278395e-06 -2.5442259e-06 -2.1793878e-05 7.7545859e-06 -19.292288 0 Loop time of 1.72494 on 1 procs for 278 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2922500589 -19.2922876789 -19.2922876789 Force two-norm initial, final = 0.0620614 1.81513e-07 Force max component initial, final = 0.0406107 9.15263e-08 Final line search alpha, max atom move = 0.5 4.57632e-08 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6675 | 1.6675 | 1.6675 | 0.0 | 96.67 Neigh | 0.0039191 | 0.0039191 | 0.0039191 | 0.0 | 0.23 Comm | 0.013649 | 0.013649 | 0.013649 | 0.0 | 0.79 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.02 Other | | 0.03957 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753006 -19.286548 -19.286548 6.6240009 -9.0934545 9.9595311 19.005926 -19.286548 0 753100 -19.286796 -19.286796 -0.050393179 0.037832732 -0.061970288 -0.12704198 -19.286796 0 753200 -19.2868 -19.2868 0.039224931 -0.073382197 0.092218711 0.098838278 -19.2868 0 753300 -19.2868 -19.2868 -0.046139545 -0.053599158 -0.089769693 0.0049502171 -19.2868 0 753400 -19.2868 -19.2868 -0.003364889 0.019326674 -0.0055798842 -0.023841457 -19.2868 0 753500 -19.2868 -19.2868 -4.7583423e-06 0.00029918657 -0.00010358482 -0.00020987678 -19.2868 0 753600 -19.2868 -19.2868 -5.2504029e-06 -3.7714475e-06 -6.551692e-06 -5.4280693e-06 -19.2868 0 753700 -19.2868 -19.2868 4.12745e-09 -2.2819448e-08 -5.399858e-10 3.5741784e-08 -19.2868 0 753712 -19.2868 -19.2868 -1.3768139e-09 -1.3718587e-09 -1.5983608e-09 -1.1602223e-09 -19.2868 0 Loop time of 4.36696 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2865484671 -19.2868000291 -19.2868000291 Force two-norm initial, final = 0.0991213 3.05715e-10 Force max component initial, final = 0.0798328 7.68583e-11 Final line search alpha, max atom move = 0.5 3.84291e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2166 | 4.2166 | 4.2166 | 0.0 | 96.56 Neigh | 0.014818 | 0.014818 | 0.014818 | 0.0 | 0.34 Comm | 0.034913 | 0.034913 | 0.034913 | 0.0 | 0.80 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.02 Other | | 0.09964 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753712 -19.27897 -19.27897 9.3123227 -8.1067334 9.6785915 26.36511 -19.27897 0 753800 -19.279416 -19.279416 0.1207898 0.14863101 0.10745123 0.10628715 -19.279416 0 753900 -19.279421 -19.279421 0.012916064 -0.029069168 -0.035029123 0.10284648 -19.279421 0 754000 -19.279421 -19.279421 -0.0046131316 -0.00033976421 -0.0028650659 -0.010634565 -19.279421 0 754100 -19.279422 -19.279422 -0.0019488093 -0.002266289 -0.0052596128 0.0016794738 -19.279422 0 754200 -19.279422 -19.279422 -0.00059545723 -0.0011800951 -0.0043523386 0.0037460621 -19.279422 0 754300 -19.279422 -19.279422 0.0037059266 -0.00093512333 0.006571166 0.0054817371 -19.279422 0 754400 -19.279422 -19.279422 5.8893444e-05 4.1489644e-05 8.704273e-05 4.8147958e-05 -19.279422 0 754418 -19.279422 -19.279422 -1.3221042e-07 2.6265062e-06 2.8826897e-06 -5.9058272e-06 -19.279422 0 Loop time of 4.40008 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2789698757 -19.2794215034 -19.2794215034 Force two-norm initial, final = 0.124628 1.34718e-07 Force max component initial, final = 0.110765 2.48099e-08 Final line search alpha, max atom move = 0.5 1.24049e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2324 | 4.2324 | 4.2324 | 0.0 | 96.19 Neigh | 0.029828 | 0.029828 | 0.029828 | 0.0 | 0.68 Comm | 0.035927 | 0.035927 | 0.035927 | 0.0 | 0.82 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.02 Other | | 0.101 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754418 -19.271085 -19.271085 9.8726757 -7.0406126 8.7017132 27.956927 -19.271085 0 754500 -19.271589 -19.271589 -0.08115286 -0.41761335 0.045440229 0.12871454 -19.271589 0 754600 -19.271592 -19.271592 0.021101402 0.047081474 0.03085964 -0.014636907 -19.271592 0 754700 -19.271592 -19.271592 0.015417794 0.029412799 0.014497713 0.0023428686 -19.271592 0 754800 -19.271593 -19.271593 0.0010524438 -0.023301766 0.008250733 0.018208364 -19.271593 0 754900 -19.271593 -19.271593 1.0755616e-05 0.00064136743 0.00064818916 -0.0012572897 -19.271593 0 755000 -19.271593 -19.271593 5.9948903e-06 2.4662217e-05 -4.6693869e-05 4.0016323e-05 -19.271593 0 755100 -19.271593 -19.271593 3.4975814e-06 1.2749876e-06 1.7527336e-06 7.4650231e-06 -19.271593 0 755124 -19.271593 -19.271593 1.4840201e-09 -4.9484559e-08 -7.4286339e-08 1.2822296e-07 -19.271593 0 Loop time of 4.32645 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2710845702 -19.2715925273 -19.2715925273 Force two-norm initial, final = 0.128555 6.33031e-09 Force max component initial, final = 0.117483 1.28408e-09 Final line search alpha, max atom move = 0.5 6.42042e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.169 | 4.169 | 4.169 | 0.0 | 96.36 Neigh | 0.023831 | 0.023831 | 0.023831 | 0.0 | 0.55 Comm | 0.034627 | 0.034627 | 0.034627 | 0.0 | 0.80 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.00 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.02 Other | | 0.09799 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755124 -19.263843 -19.263843 9.3182919 -5.8112341 7.4594744 26.306635 -19.263843 0 755200 -19.264276 -19.264276 0.052485259 1.0901341 -1.4632458 0.53056754 -19.264276 0 755300 -19.264282 -19.264282 0.098830255 -0.089682797 0.13438245 0.25179111 -19.264282 0 755400 -19.264283 -19.264283 0.01472126 0.11047462 0.20449545 -0.27080629 -19.264283 0 755500 -19.264285 -19.264285 -0.34152912 -0.33448145 -0.22484157 -0.46526435 -19.264285 0 755600 -19.264286 -19.264286 0.00064821734 -0.010062903 0.0016065413 0.010401013 -19.264286 0 755700 -19.264286 -19.264286 -0.0029649515 -0.0058778887 -0.0032974111 0.00028044522 -19.264286 0 755800 -19.264286 -19.264286 -0.00051398857 -0.0010521139 1.585754e-05 -0.00050570938 -19.264286 0 755900 -19.264286 -19.264286 -0.00033831973 -6.9096635e-07 -0.00087158126 -0.00014268697 -19.264286 0 756000 -19.264286 -19.264286 4.693277e-05 -1.6791747e-05 0.00010014725 5.7442803e-05 -19.264286 0 756100 -19.264286 -19.264286 -8.9616828e-06 2.6954209e-05 -4.560856e-05 -8.2306969e-06 -19.264286 0 756179 -19.264286 -19.264286 -2.6727199e-06 2.9179063e-06 -9.1271446e-06 -1.8089213e-06 -19.264286 0 Loop time of 6.63667 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2638431134 -19.2642855458 -19.2642855458 Force two-norm initial, final = 0.119388 7.36552e-08 Force max component initial, final = 0.11058 3.8374e-08 Final line search alpha, max atom move = 0.5 1.9187e-08 Iterations, force evaluations = 1055 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3927 | 6.3927 | 6.3927 | 0.0 | 96.32 Neigh | 0.039073 | 0.039073 | 0.039073 | 0.0 | 0.59 Comm | 0.05295 | 0.05295 | 0.05295 | 0.0 | 0.80 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 0.02 Other | | 0.1506 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756179 -19.257749 -19.257749 7.9026377 -4.6357136 5.9139304 22.429696 -19.257749 0 756200 -19.258023 -19.258023 0.31112557 0.46166059 1.9644514 -1.4927353 -19.258023 0 756300 -19.258072 -19.258072 0.013220274 0.01775603 0.010828908 0.011075883 -19.258072 0 756400 -19.258072 -19.258072 0.023369374 -0.0044212828 -0.015767533 0.090296937 -19.258072 0 756500 -19.258072 -19.258072 -0.0036067175 -0.0034091756 -0.0041081173 -0.0033028597 -19.258072 0 756600 -19.258072 -19.258072 0.0041869016 0.0080964239 0.0059103242 -0.0014460433 -19.258072 0 756700 -19.258072 -19.258072 0.00026998995 3.3186089e-05 -4.8759081e-05 0.00082554284 -19.258072 0 756800 -19.258072 -19.258072 -7.3532117e-06 -6.4829897e-06 -6.7033611e-06 -8.8732842e-06 -19.258072 0 756885 -19.258072 -19.258072 2.3886731e-10 1.7654947e-07 -1.6017374e-07 -1.5659133e-08 -19.258072 0 Loop time of 4.42108 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2577493932 -19.2580717185 -19.2580717185 Force two-norm initial, final = 0.101052 1.43244e-08 Force max component initial, final = 0.0943085 2.57879e-09 Final line search alpha, max atom move = 0.5 1.28939e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2505 | 4.2505 | 4.2505 | 0.0 | 96.14 Neigh | 0.034164 | 0.034164 | 0.034164 | 0.0 | 0.77 Comm | 0.036178 | 0.036178 | 0.036178 | 0.0 | 0.82 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.02 Other | | 0.09929 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43586 ave 43586 max 43586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43586 Ave neighs/atom = 375.741 Neighbor list builds = 37 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756885 -19.253088 -19.253088 6.2353743 -3.1623592 4.4650377 17.403445 -19.253088 0 756900 -19.253243 -19.253243 0.76348631 1.3708812 0.13558245 0.78399525 -19.253243 0 757000 -19.253279 -19.253279 -0.13144535 -0.30629186 0.13260113 -0.22064532 -19.253279 0 757100 -19.253281 -19.253281 -0.079972074 0.020620171 -0.059928816 -0.20060758 -19.253281 0 757200 -19.253281 -19.253281 0.013107243 0.21485339 -0.08071173 -0.094819935 -19.253281 0 757300 -19.253281 -19.253281 -0.044581337 -0.046658795 -0.027303263 -0.059781954 -19.253281 0 757400 -19.253281 -19.253281 2.6861568e-05 -0.00021805605 0.0018038572 -0.0015052165 -19.253281 0 757500 -19.253281 -19.253281 3.8766232e-06 1.7744268e-05 -4.7066157e-06 -1.4077824e-06 -19.253281 0 757596 -19.253281 -19.253281 -2.5349708e-08 3.2697226e-06 -1.2742196e-06 -2.0715521e-06 -19.253281 0 Loop time of 4.43804 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2530881955 -19.2532814974 -19.2532814974 Force two-norm initial, final = 0.0779419 3.15038e-08 Force max component initial, final = 0.0731925 1.37545e-08 Final line search alpha, max atom move = 0.5 6.87723e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2815 | 4.2815 | 4.2815 | 0.0 | 96.47 Neigh | 0.01841 | 0.01841 | 0.01841 | 0.0 | 0.41 Comm | 0.035522 | 0.035522 | 0.035522 | 0.0 | 0.80 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.02 Other | | 0.1016 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43682 ave 43682 max 43682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43682 Ave neighs/atom = 376.569 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757596 -19.249971 -19.249971 4.0354707 -2.3076703 2.823535 11.590548 -19.249971 0 757600 -19.24998 -19.24998 -4.1191871 -7.2984341 -7.4776893 2.4185623 -19.24998 0 757700 -19.250058 -19.250058 0.14991852 0.16567718 0.16694035 0.11713804 -19.250058 0 757800 -19.250058 -19.250058 -0.0062580725 -0.014058635 -0.0082549638 0.0035393814 -19.250058 0 757900 -19.250058 -19.250058 -0.00066905707 -0.0011690927 0.0010201289 -0.0018582074 -19.250058 0 758000 -19.250058 -19.250058 -0.00091229358 0.00080807527 -0.0033763676 -0.00016858843 -19.250058 0 758100 -19.250058 -19.250058 0.00029511118 0.00032412774 0.00087059439 -0.0003093886 -19.250058 0 758200 -19.250058 -19.250058 -0.00024449662 -0.00039608072 -0.00011669439 -0.00022071474 -19.250058 0 758300 -19.250058 -19.250058 6.5818306e-07 -5.4518923e-06 -1.7295734e-06 9.156015e-06 -19.250058 0 758302 -19.250058 -19.250058 -5.4298079e-09 -3.9681892e-09 1.8990828e-10 -1.2511143e-08 -19.250058 0 Loop time of 4.47268 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2499712734 -19.2500583667 -19.2500583667 Force two-norm initial, final = 0.0519208 1.08867e-08 Force max component initial, final = 0.0487549 2.71632e-09 Final line search alpha, max atom move = 0.5 1.35816e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3242 | 4.3242 | 4.3242 | 0.0 | 96.68 Neigh | 0.009532 | 0.009532 | 0.009532 | 0.0 | 0.21 Comm | 0.035108 | 0.035108 | 0.035108 | 0.0 | 0.78 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.02 Other | | 0.1029 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43714 ave 43714 max 43714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43714 Ave neighs/atom = 376.845 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758302 -19.248466 -19.248466 1.9462537 -1.1483569 1.3341741 5.6529438 -19.248466 0 758400 -19.248487 -19.248487 0.00029046265 -0.0013294986 -0.0018734079 0.0040742944 -19.248487 0 758500 -19.248487 -19.248487 -0.00076361351 0.00077709594 -5.1574049e-05 -0.0030163624 -19.248487 0 758600 -19.248487 -19.248487 0.0026235561 0.0033858533 0.0027793037 0.0017055114 -19.248487 0 758665 -19.248487 -19.248487 -3.0048944e-05 -2.8083804e-05 -3.4464497e-05 -2.7598531e-05 -19.248487 0 Loop time of 2.17386 on 1 procs for 363 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2484659009 -19.2484869518 -19.2484869518 Force two-norm initial, final = 0.0253027 5.86756e-07 Force max component initial, final = 0.0237818 1.44999e-07 Final line search alpha, max atom move = 0.5 7.24996e-08 Iterations, force evaluations = 363 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0961 | 2.0961 | 2.0961 | 0.0 | 96.42 Neigh | 0.010763 | 0.010763 | 0.010763 | 0.0 | 0.50 Comm | 0.017565 | 0.017565 | 0.017565 | 0.0 | 0.81 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.02 Other | | 0.04899 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44490 ave 44490 max 44490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44490 Ave neighs/atom = 383.534 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758665 -19.248576 -19.248576 -0.093623489 0.049425537 -0.057476531 -0.27281947 -19.248576 0 758700 -19.248576 -19.248576 0.0017484978 0.0017819291 0.0019145362 0.0015490282 -19.248576 0 758800 -19.248576 -19.248576 0.0012669121 -0.00022200173 0.0015981353 0.0024246029 -19.248576 0 758900 -19.248576 -19.248576 3.1855777e-07 2.4463786e-07 -3.6656072e-07 1.0775962e-06 -19.248576 0 759000 -19.248576 -19.248576 7.490692e-08 1.5967161e-07 -1.6303402e-07 2.2808317e-07 -19.248576 0 759100 -19.248576 -19.248576 5.4546336e-09 -8.3496856e-09 -6.6369226e-09 3.1350509e-08 -19.248576 0 759200 -19.248576 -19.248576 -2.8209984e-08 -2.8115044e-08 -2.7743915e-08 -2.8770994e-08 -19.248576 0 759300 -19.248576 -19.248576 2.736631e-09 9.0099419e-09 7.8884328e-09 -8.6884816e-09 -19.248576 0 759400 -19.248576 -19.248576 -7.0402909e-10 -2.18108e-09 -3.4532847e-10 4.1432117e-10 -19.248576 0 759500 -19.248576 -19.248576 1.4281927e-11 5.0330691e-10 -6.5683326e-10 1.9637213e-10 -19.248576 0 759503 -19.248576 -19.248576 -1.0142783e-09 -3.9603089e-10 -1.7703321e-09 -8.7647196e-10 -19.248576 0 Loop time of 5.36481 on 1 procs for 838 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2485764453 -19.2485764894 -19.2485764894 Force two-norm initial, final = 0.00120717 8.63597e-12 Force max component initial, final = 0.00114782 7.44818e-12 Final line search alpha, max atom move = 1 7.44818e-12 Iterations, force evaluations = 838 1673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1994 | 5.1994 | 5.1994 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041068 | 0.041068 | 0.041068 | 0.0 | 0.77 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.02 Other | | 0.1232 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43690 ave 43690 max 43690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43690 Ave neighs/atom = 376.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759503 -19.250312 -19.250312 -2.0108261 1.1756673 -1.2004587 -6.007687 -19.250312 0 759600 -19.250336 -19.250336 0.0039749343 -0.2845147 0.16742419 0.12901532 -19.250336 0 759700 -19.250336 -19.250336 0.039825878 0.081650533 -0.024742237 0.062569338 -19.250336 0 759800 -19.250336 -19.250336 0.0075464845 0.012474605 0.0085202908 0.0016445578 -19.250336 0 759900 -19.250336 -19.250336 0.0016445099 0.0024405322 0.0033999766 -0.00090697911 -19.250336 0 760000 -19.250336 -19.250336 -0.00096320642 -0.003811742 -0.0019283019 0.0028504246 -19.250336 0 760100 -19.250336 -19.250336 -0.00086742105 -0.00045312761 0.00010110426 -0.0022502398 -19.250336 0 760200 -19.250336 -19.250336 0.00010643256 9.2225815e-05 0.00011557314 0.00011149873 -19.250336 0 760222 -19.250336 -19.250336 -2.7822175e-05 -3.4091535e-05 -3.0715419e-05 -1.8659572e-05 -19.250336 0 Loop time of 4.45783 on 1 procs for 719 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2503118508 -19.2503363336 -19.2503363336 Force two-norm initial, final = 0.0266644 2.92148e-07 Force max component initial, final = 0.0252757 1.43419e-07 Final line search alpha, max atom move = 0.5 7.17094e-08 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3103 | 4.3103 | 4.3103 | 0.0 | 96.69 Neigh | 0.0090108 | 0.0090108 | 0.0090108 | 0.0 | 0.20 Comm | 0.03503 | 0.03503 | 0.03503 | 0.0 | 0.79 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.02 Other | | 0.1025 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43714 ave 43714 max 43714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43714 Ave neighs/atom = 376.845 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760222 -19.253655 -19.253655 -4.0591307 2.3256075 -2.8929617 -11.610038 -19.253655 0 760300 -19.253746 -19.253746 -0.092815229 -0.27175379 -0.12219208 0.11550018 -19.253746 0 760400 -19.253747 -19.253747 0.062327906 0.10647859 0.11272454 -0.032219406 -19.253747 0 760500 -19.253747 -19.253747 -0.069884076 -0.12600625 0.042685172 -0.12633115 -19.253747 0 760600 -19.253747 -19.253747 -8.515341e-05 -0.0010860125 0.0076868346 -0.0068562824 -19.253747 0 760700 -19.253747 -19.253747 0.001220714 4.0991896e-05 0.0025712038 0.0010499462 -19.253747 0 760800 -19.253747 -19.253747 -6.1801365e-06 -9.3648655e-06 -2.2076412e-05 1.2900868e-05 -19.253747 0 760900 -19.253747 -19.253747 -4.8707714e-08 1.3752908e-06 -4.8428768e-07 -1.0371262e-06 -19.253747 0 760928 -19.253747 -19.253747 1.1823031e-09 -8.5784631e-09 1.2162818e-08 -3.7445776e-11 -19.253747 0 Loop time of 4.48695 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2536554324 -19.2537474721 -19.2537474721 Force two-norm initial, final = 0.052068 1.07024e-09 Force max component initial, final = 0.0488426 2.53936e-10 Final line search alpha, max atom move = 0.5 1.26968e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3347 | 4.3347 | 4.3347 | 0.0 | 96.61 Neigh | 0.014078 | 0.014078 | 0.014078 | 0.0 | 0.31 Comm | 0.035038 | 0.035038 | 0.035038 | 0.0 | 0.78 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.02 Other | | 0.1022 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43682 ave 43682 max 43682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43682 Ave neighs/atom = 376.569 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760928 -19.258527 -19.258527 -5.8308194 3.2223613 -4.1263521 -16.588467 -19.258527 0 761000 -19.258715 -19.258715 0.14449544 -0.069280596 0.6108793 -0.10811238 -19.258715 0 761100 -19.258718 -19.258718 -0.24922716 -0.38440996 -0.28596565 -0.077305868 -19.258718 0 761200 -19.258719 -19.258719 0.10360275 -0.063259535 0.12458473 0.24948304 -19.258719 0 761300 -19.25872 -19.25872 0.05865484 -0.042618585 0.069873369 0.14870974 -19.25872 0 761400 -19.258721 -19.258721 0.015705732 0.037021408 0.030591015 -0.020495226 -19.258721 0 761500 -19.258721 -19.258721 0.0066526083 0.0068501611 0.01568225 -0.0025745866 -19.258721 0 761600 -19.258721 -19.258721 0.0014700445 -0.0013314253 0.0034275316 0.0023140273 -19.258721 0 761700 -19.258721 -19.258721 5.1705212e-05 0.00027866844 0.00041108527 -0.00053463807 -19.258721 0 761800 -19.258721 -19.258721 -1.5330331e-05 1.8128964e-06 -5.8683895e-06 -4.1935501e-05 -19.258721 0 761900 -19.258721 -19.258721 -2.2110502e-06 -2.2361858e-06 -1.3087118e-06 -3.0882528e-06 -19.258721 0 761985 -19.258721 -19.258721 2.7369966e-09 -2.7012764e-10 1.933905e-09 6.5472124e-09 -19.258721 0 Loop time of 6.63195 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.258527496 -19.2587205602 -19.2587205602 Force two-norm initial, final = 0.0743208 1.49343e-09 Force max component initial, final = 0.0697772 2.92696e-10 Final line search alpha, max atom move = 0.5 1.46348e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4042 | 6.4042 | 6.4042 | 0.0 | 96.57 Neigh | 0.022849 | 0.022849 | 0.022849 | 0.0 | 0.34 Comm | 0.052042 | 0.052042 | 0.052042 | 0.0 | 0.78 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.001792 | 0.001792 | 0.001792 | 0.0 | 0.03 Other | | 0.1508 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43626 ave 43626 max 43626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43626 Ave neighs/atom = 376.086 Neighbor list builds = 25 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761985 -19.264768 -19.264768 -7.3400176 4.2733297 -5.4370197 -20.856363 -19.264768 0 762000 -19.265025 -19.265025 0.4642902 0.55423016 0.34669019 0.49195025 -19.265025 0 762100 -19.265075 -19.265075 0.48371185 0.4203902 0.22440039 0.80634495 -19.265075 0 762200 -19.265078 -19.265078 -0.019280238 -0.13960894 0.26066374 -0.17889552 -19.265078 0 762300 -19.265079 -19.265079 -0.0057607929 0.16359673 -0.040999116 -0.13987999 -19.265079 0 762400 -19.26508 -19.26508 0.01694121 -0.011419219 0.012398921 0.049843927 -19.26508 0 762500 -19.26508 -19.26508 0.0011781414 0.013820598 -0.00034517303 -0.0099410006 -19.26508 0 762600 -19.26508 -19.26508 -0.00027917697 -0.0058283168 -0.01176865 0.016759436 -19.26508 0 762700 -19.26508 -19.26508 8.1933241e-06 5.4483563e-05 -4.5251599e-05 1.5348008e-05 -19.26508 0 762800 -19.26508 -19.26508 0.00012457685 4.2537144e-06 1.6593924e-05 0.00035288292 -19.26508 0 762849 -19.26508 -19.26508 5.2795488e-06 8.4544153e-06 9.5255282e-06 -2.1412971e-06 -19.26508 0 Loop time of 5.40484 on 1 procs for 864 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2647684566 -19.2650804011 -19.2650804011 Force two-norm initial, final = 0.0938661 7.45092e-08 Force max component initial, final = 0.0877128 4.00522e-08 Final line search alpha, max atom move = 1 4.00522e-08 Iterations, force evaluations = 864 1725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2118 | 5.2118 | 5.2118 | 0.0 | 96.43 Neigh | 0.026422 | 0.026422 | 0.026422 | 0.0 | 0.49 Comm | 0.042921 | 0.042921 | 0.042921 | 0.0 | 0.79 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.00 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.02 Other | | 0.1225 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43546 ave 43546 max 43546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43546 Ave neighs/atom = 375.397 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762849 -19.272083 -19.272083 -8.5764442 5.1281774 -6.7826295 -24.07488 -19.272083 0 762900 -19.272483 -19.272483 -0.43426433 -0.51192656 -0.67186987 -0.11899655 -19.272483 0 763000 -19.272503 -19.272503 -0.0060886306 0.0030745833 -0.0011562838 -0.020184191 -19.272503 0 763100 -19.272503 -19.272503 -0.037235115 -0.051071382 -0.027735027 -0.032898936 -19.272503 0 763200 -19.272503 -19.272503 -0.0032310528 -0.0073727028 6.0538114e-05 -0.0023809937 -19.272503 0 763300 -19.272503 -19.272503 -0.0016146036 -0.0055071913 0.0019185022 -0.0012551217 -19.272503 0 763400 -19.272503 -19.272503 0.00017037523 -0.0003159409 0.0017700446 -0.00094297802 -19.272503 0 763500 -19.272503 -19.272503 3.340369e-05 0.00050502325 -0.00021483324 -0.00018997894 -19.272503 0 763600 -19.272503 -19.272503 3.5307484e-05 5.6329181e-05 3.0054726e-06 4.6587799e-05 -19.272503 0 763700 -19.272503 -19.272503 6.8061468e-08 -9.4080867e-07 1.5037327e-06 -3.587396e-07 -19.272503 0 763800 -19.272503 -19.272503 -8.9958854e-08 -1.4534403e-07 -1.6847539e-07 4.3942862e-08 -19.272503 0 763868 -19.272503 -19.272503 -1.1933311e-09 7.1784235e-09 3.725354e-09 -1.4483771e-08 -19.272503 0 Loop time of 6.33109 on 1 procs for 1019 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2720825308 -19.2725034694 -19.2725034694 Force two-norm initial, final = 0.109028 7.04832e-11 Force max component initial, final = 0.101224 6.09004e-11 Final line search alpha, max atom move = 1 6.09004e-11 Iterations, force evaluations = 1019 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0958 | 6.0958 | 6.0958 | 0.0 | 96.28 Neigh | 0.039991 | 0.039991 | 0.039991 | 0.0 | 0.63 Comm | 0.050837 | 0.050837 | 0.050837 | 0.0 | 0.80 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0011129 | 0.0011129 | 0.0011129 | 0.0 | 0.02 Other | | 0.1431 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43562 ave 43562 max 43562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43562 Ave neighs/atom = 375.534 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763868 -19.279913 -19.279913 -8.9712034 6.3293934 -7.8518965 -25.391107 -19.279913 0 763900 -19.280337 -19.280337 0.55316461 2.9644849 -3.4963532 2.1913621 -19.280337 0 764000 -19.280383 -19.280383 0.21916651 0.077171478 0.099475344 0.48085271 -19.280383 0 764100 -19.280384 -19.280384 -0.00047828198 -0.013539565 -0.047288808 0.059393527 -19.280384 0 764200 -19.280384 -19.280384 -0.012131849 -0.014147434 -0.0087714604 -0.013476653 -19.280384 0 764300 -19.280384 -19.280384 0.0085347149 0.0022322697 -0.00083867366 0.024210549 -19.280384 0 764400 -19.280384 -19.280384 0.0010116206 -0.00045835704 -0.00054971139 0.0040429303 -19.280384 0 764500 -19.280384 -19.280384 0.0034151134 0.0011278442 0.0033252369 0.0057922591 -19.280384 0 764575 -19.280384 -19.280384 0.00021043464 0.0002062401 0.00021182082 0.000213243 -19.280384 0 Loop time of 4.36744 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2799127367 -19.2803839639 -19.2803839639 Force two-norm initial, final = 0.116583 1.68464e-06 Force max component initial, final = 0.106729 8.96395e-07 Final line search alpha, max atom move = 1 8.96395e-07 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1871 | 4.1871 | 4.1871 | 0.0 | 95.87 Neigh | 0.043156 | 0.043156 | 0.043156 | 0.0 | 0.99 Comm | 0.036607 | 0.036607 | 0.036607 | 0.0 | 0.84 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.02 Other | | 0.09957 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43584 ave 43584 max 43584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43584 Ave neighs/atom = 375.724 Neighbor list builds = 47 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764575 -19.287286 -19.287286 -8.2692292 7.4046746 -8.748181 -23.464181 -19.287286 0 764600 -19.287642 -19.287642 -2.6216157 3.9499293 -5.0508843 -6.7638921 -19.287642 0 764700 -19.287692 -19.287692 -0.19413926 -0.8680521 0.15082554 0.13480878 -19.287692 0 764800 -19.287694 -19.287694 0.027674801 0.081933205 0.019376474 -0.018285275 -19.287694 0 764900 -19.287694 -19.287694 -0.0060677683 -0.0046558451 -0.0054565885 -0.0080908715 -19.287694 0 765000 -19.287694 -19.287694 0.0038963547 0.0061601425 0.0040135541 0.0015153676 -19.287694 0 765100 -19.287694 -19.287694 0.004411596 0.0052886892 0.00180244 0.0061436589 -19.287694 0 765186 -19.287694 -19.287694 -0.0019128329 -0.002115483 -0.0028731665 -0.00074984918 -19.287694 0 Loop time of 3.76713 on 1 procs for 611 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2872855769 -19.2876939311 -19.2876939311 Force two-norm initial, final = 0.111318 1.60983e-05 Force max component initial, final = 0.0986009 1.2072e-05 Final line search alpha, max atom move = 1 1.2072e-05 Iterations, force evaluations = 611 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6074 | 3.6074 | 3.6074 | 0.0 | 95.76 Neigh | 0.040903 | 0.040903 | 0.040903 | 0.0 | 1.09 Comm | 0.031831 | 0.031831 | 0.031831 | 0.0 | 0.84 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.02 Other | | 0.08617 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43576 ave 43576 max 43576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43576 Ave neighs/atom = 375.655 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765186 -19.292743 -19.292743 -5.6953978 8.4744349 -9.0990169 -16.461611 -19.292743 0 765200 -19.2929 -19.2929 -2.973914 -0.15910874 -5.6933601 -3.0692732 -19.2929 0 765300 -19.292952 -19.292952 0.21959529 0.59463771 0.92290601 -0.85875785 -19.292952 0 765400 -19.292957 -19.292957 0.1949422 0.12383447 0.046560354 0.41443178 -19.292957 0 765500 -19.292958 -19.292958 -0.029580495 -0.048209274 0.17657914 -0.21711135 -19.292958 0 765600 -19.29296 -19.29296 -0.03289144 -0.16427387 0.058850406 0.0067491434 -19.29296 0 765700 -19.29296 -19.29296 -0.027037301 0.0060283913 -0.025528023 -0.061612273 -19.29296 0 765800 -19.29296 -19.29296 0.031696252 0.051724626 0.013212158 0.030151972 -19.29296 0 765900 -19.29296 -19.29296 0.0038118161 0.006675651 0.0031603342 0.0015994631 -19.29296 0 766000 -19.29296 -19.29296 0.0030517786 0.0040232294 0.00047562167 0.0046564847 -19.29296 0 766100 -19.29296 -19.29296 0.00122358 0.0010774753 0.0005949883 0.0019982766 -19.29296 0 766200 -19.29296 -19.29296 2.7998354e-05 -2.0212415e-05 3.4734843e-05 6.9472634e-05 -19.29296 0 766263 -19.29296 -19.29296 -2.0411251e-05 -1.9082057e-05 -1.2349487e-05 -2.980221e-05 -19.29296 0 Loop time of 6.81865 on 1 procs for 1077 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2927430562 -19.2929602113 -19.2929602113 Force two-norm initial, final = 0.0877442 2.18847e-07 Force max component initial, final = 0.0691571 1.2521e-07 Final line search alpha, max atom move = 0.5 6.26048e-08 Iterations, force evaluations = 1077 2151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5711 | 6.5711 | 6.5711 | 0.0 | 96.37 Neigh | 0.035115 | 0.035115 | 0.035115 | 0.0 | 0.51 Comm | 0.054911 | 0.054911 | 0.054911 | 0.0 | 0.81 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.00 Modify | 0.001224 | 0.001224 | 0.001224 | 0.0 | 0.02 Other | | 0.156 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43640 ave 43640 max 43640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43640 Ave neighs/atom = 376.207 Neighbor list builds = 37 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766263 -19.294453 -19.294453 -1.4822481 9.1559613 -8.791764 -4.8109417 -19.294453 0 766300 -19.294479 -19.294479 -0.080955327 -0.18075842 -0.19377344 0.13166587 -19.294479 0 766400 -19.294479 -19.294479 0.00012111327 0.042100042 -0.02733405 -0.014402652 -19.294479 0 766500 -19.294479 -19.294479 0.0065672166 -0.0042257098 0.0090039173 0.014923442 -19.294479 0 766600 -19.294479 -19.294479 0.0021317375 0.003674634 -0.0059389454 0.0086595238 -19.294479 0 766700 -19.294479 -19.294479 -3.567751e-07 0.00032468035 5.2553226e-05 -0.0003783039 -19.294479 0 766800 -19.294479 -19.294479 1.2057776e-05 1.8216474e-05 1.0354471e-05 7.6023853e-06 -19.294479 0 766834 -19.294479 -19.294479 -1.2807577e-06 -2.745911e-06 -6.3897768e-06 5.2934148e-06 -19.294479 0 Loop time of 3.5755 on 1 procs for 571 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2944528875 -19.2944794059 -19.2944794059 Force two-norm initial, final = 0.0571751 9.83364e-08 Force max component initial, final = 0.0384585 2.68432e-08 Final line search alpha, max atom move = 1 2.68432e-08 Iterations, force evaluations = 571 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4538 | 3.4538 | 3.4538 | 0.0 | 96.60 Neigh | 0.010517 | 0.010517 | 0.010517 | 0.0 | 0.29 Comm | 0.028376 | 0.028376 | 0.028376 | 0.0 | 0.79 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.02 Other | | 0.08202 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43600 ave 43600 max 43600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43600 Ave neighs/atom = 375.862 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766834 -19.290909 -19.290909 4.2645714 9.1177263 -7.6363909 11.312379 -19.290909 0 766900 -19.290999 -19.290999 0.11267476 0.49955603 -0.023697127 -0.13783462 -19.290999 0 767000 -19.291002 -19.291002 0.16921053 0.27989206 0.26295622 -0.035216684 -19.291002 0 767100 -19.291003 -19.291003 0.082303851 0.145516 0.070445805 0.030949748 -19.291003 0 767200 -19.291003 -19.291003 0.05034838 0.073845386 0.040312511 0.036887242 -19.291003 0 767300 -19.291003 -19.291003 0.026586314 0.041018059 0.025475912 0.01326497 -19.291003 0 767400 -19.291003 -19.291003 0.012444474 0.0080260129 0.023470292 0.0058371186 -19.291003 0 767500 -19.291003 -19.291003 0.01984959 0.0054491648 0.043888514 0.01021109 -19.291003 0 767600 -19.291003 -19.291003 0.0025121668 -0.00063866414 0.0070990905 0.001076074 -19.291003 0 767700 -19.291003 -19.291003 4.3591759e-05 6.0453934e-05 7.5820116e-05 -5.4987731e-06 -19.291003 0 767800 -19.291003 -19.291003 3.9619451e-06 -3.7615437e-06 -4.4225768e-06 2.0069956e-05 -19.291003 0 767900 -19.291003 -19.291003 3.707118e-10 -1.5334321e-08 3.4997024e-08 -1.8550567e-08 -19.291003 0 767906 -19.291003 -19.291003 -8.283328e-10 -2.163281e-08 2.6017756e-09 1.6546036e-08 -19.291003 0 Loop time of 6.74463 on 1 procs for 1072 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2909091302 -19.291003009 -19.291003009 Force two-norm initial, final = 0.0695642 8.47367e-10 Force max component initial, final = 0.0475142 1.72023e-10 Final line search alpha, max atom move = 0.5 8.60113e-11 Iterations, force evaluations = 1072 2141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5266 | 6.5266 | 6.5266 | 0.0 | 96.77 Neigh | 0.012156 | 0.012156 | 0.012156 | 0.0 | 0.18 Comm | 0.051615 | 0.051615 | 0.051615 | 0.0 | 0.77 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.0011752 | 0.0011752 | 0.0011752 | 0.0 | 0.02 Other | | 0.1528 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43616 ave 43616 max 43616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43616 Ave neighs/atom = 376 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767906 -19.281923 -19.281923 10.658381 8.1554879 -5.761479 29.581133 -19.281923 0 768000 -19.28249 -19.28249 0.10576709 0.36706174 -0.4602339 0.41047343 -19.28249 0 768100 -19.282499 -19.282499 -0.045415269 0.077738737 -0.025259863 -0.18872468 -19.282499 0 768200 -19.282499 -19.282499 -0.014569324 -0.063541302 0.084699812 -0.06486648 -19.282499 0 768300 -19.2825 -19.2825 0.0036524569 0.016271489 0.0068598586 -0.012173977 -19.2825 0 768400 -19.2825 -19.2825 0.001943923 0.0069002322 -0.0013387907 0.00027032742 -19.2825 0 768500 -19.2825 -19.2825 0.0010347137 0.0064810677 0.00063291266 -0.0040098392 -19.2825 0 768600 -19.2825 -19.2825 0.00021842365 0.00035232769 0.00038348793 -8.0544677e-05 -19.2825 0 768676 -19.2825 -19.2825 -4.7866679e-06 4.5155677e-06 -5.3985859e-07 -1.8335713e-05 -19.2825 0 Loop time of 4.77778 on 1 procs for 770 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2819234395 -19.2824997925 -19.2824997925 Force two-norm initial, final = 0.133363 1.82882e-07 Force max component initial, final = 0.124261 7.70169e-08 Final line search alpha, max atom move = 1 7.70169e-08 Iterations, force evaluations = 770 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.593 | 4.593 | 4.593 | 0.0 | 96.13 Neigh | 0.037319 | 0.037319 | 0.037319 | 0.0 | 0.78 Comm | 0.038837 | 0.038837 | 0.038837 | 0.0 | 0.81 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.02 Other | | 0.1076 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43624 ave 43624 max 43624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43624 Ave neighs/atom = 376.069 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768676 -19.268962 -19.268962 16.04068 6.4755168 -3.6518526 45.298375 -19.268962 0 768700 -19.270114 -19.270114 -3.1999908 3.9663046 -6.9800948 -6.5861822 -19.270114 0 768800 -19.270223 -19.270223 -0.239168 1.1886215 0.35451489 -2.2606404 -19.270223 0 768900 -19.270228 -19.270228 -0.10326684 0.20573933 -0.43199468 -0.083545178 -19.270228 0 769000 -19.270229 -19.270229 0.07241088 0.076247006 0.0098364906 0.13114914 -19.270229 0 769100 -19.270229 -19.270229 0.012353878 0.011848212 0.0089859832 0.01622744 -19.270229 0 769200 -19.270229 -19.270229 0.0031608293 0.0018794899 0.0063993072 0.0012036908 -19.270229 0 769300 -19.270229 -19.270229 0.00044854225 -0.00050963355 0.0016462019 0.00020905838 -19.270229 0 769400 -19.270229 -19.270229 0.00032863877 0.00027021475 0.0003825533 0.00033314825 -19.270229 0 769500 -19.270229 -19.270229 2.7805819e-06 -2.7575646e-05 1.0242249e-05 2.5675143e-05 -19.270229 0 769600 -19.270229 -19.270229 -1.7231019e-05 -3.0961896e-05 7.8929871e-06 -2.8624146e-05 -19.270229 0 769658 -19.270229 -19.270229 -4.6859395e-08 3.0379118e-06 -5.1614268e-06 1.9829368e-06 -19.270229 0 Loop time of 6.1346 on 1 procs for 982 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2689622224 -19.2702294825 -19.2702294825 Force two-norm initial, final = 0.19633 2.79723e-08 Force max component initial, final = 0.19034 2.16984e-08 Final line search alpha, max atom move = 1 2.16984e-08 Iterations, force evaluations = 982 1963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8914 | 5.8914 | 5.8914 | 0.0 | 96.04 Neigh | 0.052413 | 0.052413 | 0.052413 | 0.0 | 0.85 Comm | 0.05066 | 0.05066 | 0.05066 | 0.0 | 0.83 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.00 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.02 Other | | 0.1388 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43530 ave 43530 max 43530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43530 Ave neighs/atom = 375.259 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769658 -19.254224 -19.254224 18.909509 3.8663306 -1.9764055 54.838602 -19.254224 0 769700 -19.255892 -19.255892 1.5444174 3.2807891 -0.059446097 1.4119093 -19.255892 0 769800 -19.255995 -19.255995 -0.32065661 -0.22166499 -0.45656014 -0.28374469 -19.255995 0 769900 -19.255997 -19.255997 -0.029177492 0.1730466 -0.053048614 -0.20753046 -19.255997 0 770000 -19.255997 -19.255997 0.019732301 -0.056929929 -0.064089767 0.1802166 -19.255997 0 770100 -19.255998 -19.255998 0.019407192 0.040034007 -0.031290437 0.049478007 -19.255998 0 770200 -19.255998 -19.255998 -0.0020660718 -0.00053764031 -0.0062192794 0.00055870434 -19.255998 0 770300 -19.255998 -19.255998 -0.003297148 -0.0022918296 -0.0072334069 -0.00036620729 -19.255998 0 770375 -19.255998 -19.255998 0.00040701601 0.00087397371 0.0011818927 -0.00083481839 -19.255998 0 Loop time of 4.50886 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2542238309 -19.2559981427 -19.2559981427 Force two-norm initial, final = 0.235378 7.28096e-06 Force max component initial, final = 0.230529 4.97098e-06 Final line search alpha, max atom move = 1 4.97098e-06 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2994 | 4.2994 | 4.2994 | 0.0 | 95.36 Neigh | 0.068755 | 0.068755 | 0.068755 | 0.0 | 1.52 Comm | 0.038791 | 0.038791 | 0.038791 | 0.0 | 0.86 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.02 Other | | 0.1009 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43498 ave 43498 max 43498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43498 Ave neighs/atom = 374.983 Neighbor list builds = 76 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770375 -19.239435 -19.239435 19.760991 1.5334395 -0.69395835 58.443492 -19.239435 0 770400 -19.241151 -19.241151 -0.74461279 -0.66366851 -1.2014098 -0.36876007 -19.241151 0 770500 -19.241379 -19.241379 0.22672572 -0.036790579 0.25017786 0.46678988 -19.241379 0 770600 -19.241382 -19.241382 -0.083318639 -0.18234377 0.016413279 -0.084025423 -19.241382 0 770700 -19.241384 -19.241384 -0.12117172 0.18872478 -0.058079399 -0.49416053 -19.241384 0 770800 -19.241385 -19.241385 -0.13662389 -0.16803005 -0.22512955 -0.016712065 -19.241385 0 770900 -19.241385 -19.241385 -0.051307603 -0.025573316 -0.032935508 -0.095413984 -19.241385 0 771000 -19.241386 -19.241386 -0.018198149 -0.060147154 -0.075279338 0.080832044 -19.241386 0 771100 -19.241386 -19.241386 0.01214574 0.026184549 -0.00012307788 0.01037575 -19.241386 0 771200 -19.241386 -19.241386 0.00077825474 -0.017892085 -0.020868401 0.041095251 -19.241386 0 771300 -19.241386 -19.241386 -0.00078080485 -0.0076663963 0.0027831589 0.0025408229 -19.241386 0 771400 -19.241386 -19.241386 0.0050276878 0.0019245745 0.0055991483 0.0075593406 -19.241386 0 771500 -19.241386 -19.241386 -0.0041449398 -0.0021419089 -0.0030555738 -0.0072373366 -19.241386 0 771600 -19.241386 -19.241386 0.0014672278 0.0010073372 0.00057790908 0.0028164371 -19.241386 0 771700 -19.241386 -19.241386 -0.00071896339 -0.00067762507 -3.0093416e-06 -0.0014762557 -19.241386 0 771800 -19.241386 -19.241386 0.00078991985 0.0010467207 -0.00032310989 0.0016461487 -19.241386 0 771900 -19.241386 -19.241386 0.00021722815 0.00031709161 0.00012589735 0.00020869548 -19.241386 0 772000 -19.241386 -19.241386 1.7040829e-06 -1.387487e-07 4.4811982e-06 7.6979905e-07 -19.241386 0 772100 -19.241386 -19.241386 -5.0005132e-07 1.4364783e-05 -1.0020576e-05 -5.8443609e-06 -19.241386 0 772192 -19.241386 -19.241386 -2.6645915e-07 -4.7862088e-07 -3.4157066e-07 2.0814093e-08 -19.241386 0 Loop time of 11.4999 on 1 procs for 1817 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2394348879 -19.2413861032 -19.2413861032 Force two-norm initial, final = 0.250191 2.47829e-09 Force max component initial, final = 0.245814 2.01448e-09 Final line search alpha, max atom move = 1 2.01448e-09 Iterations, force evaluations = 1817 3630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.08 | 11.08 | 11.08 | 0.0 | 96.35 Neigh | 0.061764 | 0.061764 | 0.061764 | 0.0 | 0.54 Comm | 0.092657 | 0.092657 | 0.092657 | 0.0 | 0.81 Output | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.00 Modify | 0.0019944 | 0.0019944 | 0.0019944 | 0.0 | 0.02 Other | | 0.2634 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 67 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772192 -19.225643 -19.225643 18.720398 -0.64169058 -0.23005679 57.032941 -19.225643 0 772200 -19.226916 -19.226916 -2.3047459 -2.1827694 -2.2643926 -2.4670756 -19.226916 0 772300 -19.227462 -19.227462 1.8652 0.73397515 1.1931594 3.6684655 -19.227462 0 772400 -19.227478 -19.227478 -0.028062983 -0.040548934 -0.061204277 0.01756426 -19.227478 0 772500 -19.227478 -19.227478 0.072524359 -0.010042134 0.040025973 0.18758924 -19.227478 0 772600 -19.227478 -19.227478 -0.00053815645 -0.0010248513 0.003121491 -0.0037111091 -19.227478 0 772700 -19.227478 -19.227478 0.0036429819 0.0026142775 0.0055704361 0.0027442322 -19.227478 0 772800 -19.227478 -19.227478 -0.00092899543 -0.0049083372 0.0011705036 0.00095084734 -19.227478 0 772900 -19.227478 -19.227478 0.023581339 0.024771873 0.022453836 0.023518307 -19.227478 0 773000 -19.227478 -19.227478 0.00071110195 0.0015552118 -0.0016679025 0.0022459966 -19.227478 0 773100 -19.227478 -19.227478 -2.5546211e-05 9.2730522e-06 -4.26281e-05 -4.3283585e-05 -19.227478 0 773125 -19.227478 -19.227478 5.6131515e-06 0.00030638089 -0.00011115419 -0.00017838724 -19.227478 0 Loop time of 5.78732 on 1 procs for 933 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2256429482 -19.2274783932 -19.2274783932 Force two-norm initial, final = 0.24411 1.56634e-06 Force max component initial, final = 0.24002 1.29028e-06 Final line search alpha, max atom move = 1 1.29028e-06 Iterations, force evaluations = 933 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5391 | 5.5391 | 5.5391 | 0.0 | 95.71 Neigh | 0.064775 | 0.064775 | 0.064775 | 0.0 | 1.12 Comm | 0.049273 | 0.049273 | 0.049273 | 0.0 | 0.85 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 0.02 Other | | 0.1329 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 74 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773125 -19.213286 -19.213286 17.29522 -1.4745918 0.23155674 53.128695 -19.213286 0 773200 -19.214808 -19.214808 -0.32697019 0.09610836 -1.1384859 0.061466947 -19.214808 0 773300 -19.214856 -19.214856 -0.11870147 -0.044450599 -0.14393691 -0.16771689 -19.214856 0 773400 -19.214856 -19.214856 0.0013709035 -0.013609107 0.041462118 -0.0237403 -19.214856 0 773500 -19.214857 -19.214857 -0.0055032139 0.0078295106 -0.010069741 -0.014269411 -19.214857 0 773600 -19.214857 -19.214857 -0.019780392 -0.014945904 -0.016551606 -0.027843665 -19.214857 0 773700 -19.214857 -19.214857 -0.0099677514 -0.011226478 -0.013588688 -0.0050880879 -19.214857 0 773800 -19.214857 -19.214857 -0.015644164 -0.015939829 -0.0049203921 -0.026072271 -19.214857 0 773900 -19.214857 -19.214857 0.0018180226 0.0060129303 0.0051642424 -0.005723105 -19.214857 0 774000 -19.214857 -19.214857 -0.00079877644 0.0015994562 0.0029906838 -0.0069864693 -19.214857 0 774100 -19.214857 -19.214857 -0.00038130353 0.0004079818 0.00022251033 -0.0017744027 -19.214857 0 774200 -19.214857 -19.214857 -0.00062794092 -0.00014814806 -0.00065715983 -0.0010785149 -19.214857 0 774300 -19.214857 -19.214857 -5.885258e-07 9.7866294e-07 -6.4477432e-06 3.7035029e-06 -19.214857 0 774400 -19.214857 -19.214857 1.8013124e-06 8.871552e-07 2.5309136e-06 1.9858684e-06 -19.214857 0 774408 -19.214857 -19.214857 -9.4420142e-08 3.2871338e-07 -1.9790517e-07 -4.1406863e-07 -19.214857 0 Loop time of 8.09982 on 1 procs for 1283 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2132855157 -19.2148565516 -19.2148565516 Force two-norm initial, final = 0.227462 3.03248e-09 Force max component initial, final = 0.223718 1.74353e-09 Final line search alpha, max atom move = 1 1.74353e-09 Iterations, force evaluations = 1283 2562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7999 | 7.7999 | 7.7999 | 0.0 | 96.30 Neigh | 0.046906 | 0.046906 | 0.046906 | 0.0 | 0.58 Comm | 0.065557 | 0.065557 | 0.065557 | 0.0 | 0.81 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.00 Modify | 0.00144 | 0.00144 | 0.00144 | 0.0 | 0.02 Other | | 0.1857 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774408 -19.21238 -19.21238 3.152101 0.76896267 -0.91950143 9.6068419 -19.21238 0 774500 -19.212436 -19.212436 0.024536127 -0.11770387 0.078375406 0.11293684 -19.212436 0 774600 -19.212436 -19.212436 0.038862919 0.082578653 0.07270752 -0.038697416 -19.212436 0 774700 -19.212437 -19.212437 -0.0076122748 -0.079374195 0.020890321 0.03564705 -19.212437 0 774800 -19.212437 -19.212437 -0.0048718844 -0.085563371 -0.039902915 0.11085063 -19.212437 0 774900 -19.212437 -19.212437 9.4048454e-05 0.0001670145 -2.1950288e-05 0.00013708115 -19.212437 0 775000 -19.212437 -19.212437 8.5334484e-07 2.2888218e-05 8.7005063e-06 -2.902869e-05 -19.212437 0 775100 -19.212437 -19.212437 -3.4151535e-07 -5.8294056e-06 9.695516e-07 3.8353079e-06 -19.212437 0 775114 -19.212437 -19.212437 5.1751203e-10 2.6621968e-09 -2.397443e-10 -8.6991638e-10 -19.212437 0 Loop time of 4.3512 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2123804072 -19.2124371551 -19.2124371551 Force two-norm initial, final = 0.0414233 1.50285e-09 Force max component initial, final = 0.0404754 3.27941e-10 Final line search alpha, max atom move = 0.5 1.63971e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2031 | 4.2031 | 4.2031 | 0.0 | 96.60 Neigh | 0.011846 | 0.011846 | 0.011846 | 0.0 | 0.27 Comm | 0.034546 | 0.034546 | 0.034546 | 0.0 | 0.79 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.02 Other | | 0.1008 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775114 -19.200123 -19.200123 15.510214 -1.7252026 0.3563633 47.899482 -19.200123 0 775200 -19.201352 -19.201352 1.5135442 4.0221553 -0.21460405 0.73308129 -19.201352 0 775300 -19.201384 -19.201384 0.0042481014 -0.20112551 0.11669983 0.097169983 -19.201384 0 775400 -19.201386 -19.201386 0.033861116 -0.0059960016 0.096908479 0.01067087 -19.201386 0 775500 -19.201386 -19.201386 0.0091203539 0.0054795478 0.0011680284 0.020713486 -19.201386 0 775600 -19.201386 -19.201386 -0.011385005 0.005745386 -0.00095762019 -0.038942782 -19.201386 0 775700 -19.201386 -19.201386 0.0049747833 -0.0039757935 -0.0043466517 0.023246795 -19.201386 0 775800 -19.201386 -19.201386 -7.7697205e-07 1.5765442e-05 2.7352233e-05 -4.5448591e-05 -19.201386 0 775820 -19.201386 -19.201386 -4.4979455e-08 6.3927665e-06 -6.5547787e-06 2.7073849e-08 -19.201386 0 Loop time of 4.51199 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.200122728 -19.2013863344 -19.2013863344 Force two-norm initial, final = 0.205128 1.5771e-07 Force max component initial, final = 0.201832 2.78376e-08 Final line search alpha, max atom move = 0.5 1.39188e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3133 | 4.3133 | 4.3133 | 0.0 | 95.60 Neigh | 0.056207 | 0.056207 | 0.056207 | 0.0 | 1.25 Comm | 0.038274 | 0.038274 | 0.038274 | 0.0 | 0.85 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.02 Other | | 0.1033 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775820 -19.191064 -19.191064 12.937299 -2.3759509 0.25522227 40.932627 -19.191064 0 775900 -19.191984 -19.191984 0.80537912 -3.2282158 4.0751855 1.5691677 -19.191984 0 776000 -19.191998 -19.191998 0.0066279657 -0.061626952 -0.012054234 0.093565083 -19.191998 0 776100 -19.191998 -19.191998 0.0064217065 0.019845073 0.010541302 -0.011121256 -19.191998 0 776200 -19.191999 -19.191999 -0.00013394468 -1.42474e-05 -0.00044465117 5.7064528e-05 -19.191999 0 776283 -19.191999 -19.191999 9.6652271e-05 0.00011776421 7.0429366e-05 0.00010176324 -19.191999 0 Loop time of 2.92676 on 1 procs for 463 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1910637308 -19.1919985005 -19.1919985005 Force two-norm initial, final = 0.175513 8.61247e-07 Force max component initial, final = 0.172564 4.96719e-07 Final line search alpha, max atom move = 1 4.96719e-07 Iterations, force evaluations = 463 925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7811 | 2.7811 | 2.7811 | 0.0 | 95.02 Neigh | 0.05312 | 0.05312 | 0.05312 | 0.0 | 1.81 Comm | 0.025946 | 0.025946 | 0.025946 | 0.0 | 0.89 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.02 Other | | 0.06601 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776283 -19.18358 -19.18358 10.701239 -2.448918 0.43557234 34.117063 -19.18358 0 776300 -19.184134 -19.184134 -2.3044742 -4.1467911 -1.6866153 -1.0800162 -19.184134 0 776400 -19.184234 -19.184234 0.011794836 -0.080526658 0.071838501 0.044072664 -19.184234 0 776500 -19.184236 -19.184236 0.05763461 0.093606516 0.092245025 -0.01294771 -19.184236 0 776600 -19.184236 -19.184236 -0.12127646 -0.10721088 -0.10307983 -0.15353867 -19.184236 0 776700 -19.184236 -19.184236 -0.0049030208 0.0081434177 -0.015584758 -0.0072677224 -19.184236 0 776800 -19.184236 -19.184236 -0.001764248 0.01346973 -0.0061415635 -0.012620911 -19.184236 0 776900 -19.184236 -19.184236 -0.0014546394 -0.0022553883 0.0033188833 -0.0054274131 -19.184236 0 776992 -19.184236 -19.184236 -3.4229223e-06 -1.4286131e-05 4.6632696e-06 -6.4590523e-07 -19.184236 0 Loop time of 4.48562 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1835798304 -19.1842356765 -19.1842356765 Force two-norm initial, final = 0.146441 6.52658e-07 Force max component initial, final = 0.143895 1.26609e-07 Final line search alpha, max atom move = 0.5 6.33043e-08 Iterations, force evaluations = 709 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3058 | 4.3058 | 4.3058 | 0.0 | 95.99 Neigh | 0.040303 | 0.040303 | 0.040303 | 0.0 | 0.90 Comm | 0.036644 | 0.036644 | 0.036644 | 0.0 | 0.82 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.02 Other | | 0.1019 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776992 -19.177598 -19.177598 8.5913611 -2.1139681 0.40590841 27.482143 -19.177598 0 777000 -19.177889 -19.177889 -1.11749 -0.95727921 -1.0828585 -1.3123322 -19.177889 0 777100 -19.178027 -19.178027 0.069716158 0.058638199 0.086209699 0.064300575 -19.178027 0 777200 -19.178028 -19.178028 0.012886655 0.017694062 0.023981736 -0.0030158337 -19.178028 0 777300 -19.178028 -19.178028 0.030664983 0.012340282 0.07745668 0.0021979883 -19.178028 0 777400 -19.178028 -19.178028 0.0073571442 0.011997683 -0.0015943731 0.011668123 -19.178028 0 777500 -19.178029 -19.178029 -0.014623993 -0.0080869142 -0.02083985 -0.014945213 -19.178029 0 777600 -19.178029 -19.178029 0.0016909556 -0.0037154549 0.0088807239 -9.2402057e-05 -19.178029 0 777700 -19.178029 -19.178029 9.3045578e-05 -0.00018458301 -0.00034121258 0.00080493232 -19.178029 0 777743 -19.178029 -19.178029 -8.3269922e-05 -0.00014469726 -4.398952e-06 -0.00010071356 -19.178029 0 Loop time of 4.63957 on 1 procs for 751 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1775983363 -19.1780285033 -19.1780285033 Force two-norm initial, final = 0.118011 1.12343e-06 Force max component initial, final = 0.115955 6.10732e-07 Final line search alpha, max atom move = 1 6.10732e-07 Iterations, force evaluations = 751 1497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4684 | 4.4684 | 4.4684 | 0.0 | 96.31 Neigh | 0.027826 | 0.027826 | 0.027826 | 0.0 | 0.60 Comm | 0.037299 | 0.037299 | 0.037299 | 0.0 | 0.80 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.00 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.02 Other | | 0.105 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777743 -19.17305 -19.17305 6.2869 -2.0407582 0.24489687 20.656561 -19.17305 0 777800 -19.173291 -19.173291 0.037603661 0.3196286 -0.022075278 -0.18474234 -19.173291 0 777900 -19.173299 -19.173299 -0.022899862 0.0080719857 -0.021680186 -0.055091385 -19.173299 0 778000 -19.173299 -19.173299 0.024110838 0.069864107 0.020519366 -0.01805096 -19.173299 0 778100 -19.173299 -19.173299 0.0043688625 0.036034865 -0.010876223 -0.012052054 -19.173299 0 778200 -19.173299 -19.173299 0.0027605122 -0.0025959038 -0.0047649439 0.015642384 -19.173299 0 778300 -19.173299 -19.173299 0.0013637852 0.001754154 0.0010250226 0.0013121789 -19.173299 0 778400 -19.173299 -19.173299 0.00014230738 0.0016855481 0.00087400549 -0.0021326315 -19.173299 0 778439 -19.173299 -19.173299 0.00013579417 -0.0010089416 0.00073155793 0.00068476619 -19.173299 0 Loop time of 4.30641 on 1 procs for 696 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1730496187 -19.1732992025 -19.1732992025 Force two-norm initial, final = 0.0888989 6.70004e-06 Force max component initial, final = 0.0871838 4.25949e-06 Final line search alpha, max atom move = 1 4.25949e-06 Iterations, force evaluations = 696 1391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1472 | 4.1472 | 4.1472 | 0.0 | 96.30 Neigh | 0.024959 | 0.024959 | 0.024959 | 0.0 | 0.58 Comm | 0.035001 | 0.035001 | 0.035001 | 0.0 | 0.81 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.00 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.02 Other | | 0.09828 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778439 -19.169868 -19.169868 4.4606391 -1.2650165 0.12172092 14.525213 -19.169868 0 778500 -19.169988 -19.169988 0.40454438 0.812196 0.26731012 0.13412701 -19.169988 0 778600 -19.169991 -19.169991 -0.029689831 -0.28031698 0.033730891 0.1575166 -19.169991 0 778700 -19.169991 -19.169991 0.00057901557 0.13495142 -0.16108008 0.027865701 -19.169991 0 778800 -19.169992 -19.169992 -0.14404419 0.04219525 -0.27671601 -0.19761181 -19.169992 0 778900 -19.169992 -19.169992 -0.0013289571 -0.006060018 -0.00042711412 0.0025002607 -19.169992 0 779000 -19.169992 -19.169992 -0.00025092912 -0.00052638664 -5.803373e-05 -0.00016836698 -19.169992 0 779098 -19.169992 -19.169992 3.1527127e-05 -6.8256471e-07 5.599769e-05 3.9266255e-05 -19.169992 0 Loop time of 4.15588 on 1 procs for 659 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1698676628 -19.1699918148 -19.1699918148 Force two-norm initial, final = 0.0624377 2.90362e-07 Force max component initial, final = 0.0613202 2.36439e-07 Final line search alpha, max atom move = 1 2.36439e-07 Iterations, force evaluations = 659 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0117 | 4.0117 | 4.0117 | 0.0 | 96.53 Neigh | 0.014786 | 0.014786 | 0.014786 | 0.0 | 0.36 Comm | 0.033188 | 0.033188 | 0.033188 | 0.0 | 0.80 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.02 Other | | 0.09534 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779098 -19.168007 -19.168007 2.5773695 -0.78641472 0.036261622 8.4822615 -19.168007 0 779100 -19.168009 -19.168009 -0.11571699 0.25509159 0.26215358 -0.86439614 -19.168009 0 779200 -19.168048 -19.168048 0.11454078 0.34299183 0.13642554 -0.13579503 -19.168048 0 779300 -19.168049 -19.168049 0.060054304 0.016530806 0.089481503 0.074150603 -19.168049 0 779400 -19.168049 -19.168049 0.026535923 0.13514515 -0.029649137 -0.025888244 -19.168049 0 779500 -19.168049 -19.168049 0.00010368857 0.0052437249 -0.0024181799 -0.0025144794 -19.168049 0 779600 -19.168049 -19.168049 -0.0020211083 -0.00035351468 -0.004335607 -0.0013742033 -19.168049 0 779700 -19.168049 -19.168049 0.0018157453 -0.00011061837 0.0028800127 0.0026778417 -19.168049 0 779800 -19.168049 -19.168049 -6.3578403e-05 2.1066206e-05 -9.6338459e-05 -0.00011546296 -19.168049 0 779808 -19.168049 -19.168049 2.2059353e-05 1.8353215e-05 2.2561176e-05 2.5263668e-05 -19.168049 0 Loop time of 4.41623 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1680066012 -19.1680494782 -19.1680494782 Force two-norm initial, final = 0.0364777 6.71408e-07 Force max component initial, final = 0.0358152 1.46953e-07 Final line search alpha, max atom move = 0.5 7.34766e-08 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2713 | 4.2713 | 4.2713 | 0.0 | 96.72 Neigh | 0.0073221 | 0.0073221 | 0.0073221 | 0.0 | 0.17 Comm | 0.03458 | 0.03458 | 0.03458 | 0.0 | 0.78 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.02 Other | | 0.102 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779808 -19.167448 -19.167448 0.91167641 0.028715904 0.14935114 2.5569622 -19.167448 0 779900 -19.167452 -19.167452 0.0021383514 -0.04195666 0.024745179 0.023626536 -19.167452 0 780000 -19.167452 -19.167452 0.0012971711 0.0013331504 0.00070051756 0.0018578455 -19.167452 0 780100 -19.167452 -19.167452 -8.5568953e-05 -0.00051569778 0.00019342665 6.5564266e-05 -19.167452 0 780200 -19.167452 -19.167452 -3.2497834e-06 2.8712347e-05 4.6816376e-05 -8.5278073e-05 -19.167452 0 780300 -19.167452 -19.167452 -2.0198723e-05 -8.2171126e-05 -0.00016297223 0.00018454718 -19.167452 0 780400 -19.167452 -19.167452 4.595688e-06 2.3163196e-05 1.0446634e-05 -1.9822766e-05 -19.167452 0 780447 -19.167452 -19.167452 -2.0307766e-05 -4.415442e-05 -3.8860965e-05 2.2092087e-05 -19.167452 0 Loop time of 3.90704 on 1 procs for 639 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1674481304 -19.1674522824 -19.1674522824 Force two-norm initial, final = 0.0109785 2.73261e-07 Force max component initial, final = 0.0107975 1.86461e-07 Final line search alpha, max atom move = 1 1.86461e-07 Iterations, force evaluations = 639 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7794 | 3.7794 | 3.7794 | 0.0 | 96.73 Neigh | 0.0054359 | 0.0054359 | 0.0054359 | 0.0 | 0.14 Comm | 0.030808 | 0.030808 | 0.030808 | 0.0 | 0.79 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.00 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.02 Other | | 0.09063 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780447 -19.168184 -19.168184 -0.92252967 0.29614 -0.10759729 -2.9561317 -19.168184 0 780500 -19.16819 -19.16819 0.016051408 0.011896476 0.017639922 0.018617826 -19.16819 0 780600 -19.16819 -19.16819 -0.00019573436 -0.00032728722 -0.00019135463 -6.8561233e-05 -19.16819 0 780700 -19.16819 -19.16819 -0.0001412101 -0.00055018409 0.00011443421 1.2119566e-05 -19.16819 0 780800 -19.16819 -19.16819 -1.0421041e-06 3.4050735e-05 4.2199079e-05 -7.9376126e-05 -19.16819 0 780900 -19.16819 -19.16819 -1.7414186e-06 -4.0334774e-06 -1.391514e-06 2.007356e-07 -19.16819 0 781000 -19.16819 -19.16819 -5.3068458e-07 5.9200776e-07 -1.7453134e-06 -4.3874808e-07 -19.16819 0 781100 -19.16819 -19.16819 -7.9359937e-08 9.5205061e-08 -6.5260194e-08 -2.6802468e-07 -19.16819 0 781197 -19.16819 -19.16819 -3.082976e-09 -2.0602574e-09 -1.8764797e-09 -5.312191e-09 -19.16819 0 Loop time of 4.64971 on 1 procs for 750 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1681839075 -19.1681896811 -19.1681896811 Force two-norm initial, final = 0.0127473 2.68421e-11 Force max component initial, final = 0.0124836 2.24331e-11 Final line search alpha, max atom move = 1 2.24331e-11 Iterations, force evaluations = 750 1497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5024 | 4.5024 | 4.5024 | 0.0 | 96.83 Neigh | 0.0021911 | 0.0021911 | 0.0021911 | 0.0 | 0.05 Comm | 0.036596 | 0.036596 | 0.036596 | 0.0 | 0.79 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.02 Other | | 0.1076 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781197 -19.170212 -19.170212 -2.6386211 0.78177045 -0.03172589 -8.6659078 -19.170212 0 781200 -19.170215 -19.170215 0.75517248 -1.3645099 -0.42642829 4.0564556 -19.170215 0 781300 -19.170259 -19.170259 0.023352659 0.20599154 0.042260644 -0.17819421 -19.170259 0 781400 -19.170259 -19.170259 -0.0022866968 -0.00063724641 -0.0030202245 -0.0032026196 -19.170259 0 781500 -19.170259 -19.170259 -0.00036240883 -0.00035518937 -8.2047401e-05 -0.0006499897 -19.170259 0 781600 -19.170259 -19.170259 1.6003532e-05 -0.00020879846 0.00012621625 0.00013059281 -19.170259 0 781700 -19.170259 -19.170259 0.00012558731 -0.00099900868 0.00084801677 0.00052775384 -19.170259 0 781800 -19.170259 -19.170259 3.14962e-06 -3.0598918e-05 -4.154963e-06 4.420274e-05 -19.170259 0 781900 -19.170259 -19.170259 0.00011691292 6.8942088e-05 0.00011913758 0.0001626591 -19.170259 0 781918 -19.170259 -19.170259 -3.2843144e-08 5.6666522e-06 1.311432e-06 -7.0766136e-06 -19.170259 0 Loop time of 4.51332 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.170211682 -19.1702589319 -19.1702589319 Force two-norm initial, final = 0.0372603 6.98769e-08 Force max component initial, final = 0.0365943 2.9883e-08 Final line search alpha, max atom move = 0.5 1.49415e-08 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3648 | 4.3648 | 4.3648 | 0.0 | 96.71 Neigh | 0.0089862 | 0.0089862 | 0.0089862 | 0.0 | 0.20 Comm | 0.035234 | 0.035234 | 0.035234 | 0.0 | 0.78 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.02 Other | | 0.1033 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781918 -19.173565 -19.173565 -4.4102594 1.11055 -0.20423421 -14.137094 -19.173565 0 782000 -19.173686 -19.173686 0.0087445708 -0.29146471 0.13692295 0.18077548 -19.173686 0 782100 -19.173691 -19.173691 -0.25168459 -0.16347193 -0.00058185966 -0.591 -19.173691 0 782200 -19.173692 -19.173692 -0.039455144 0.16600043 -0.11446224 -0.16990362 -19.173692 0 782300 -19.173693 -19.173693 0.0028425837 -0.0046982146 0.013333708 -0.00010774229 -19.173693 0 782400 -19.173693 -19.173693 0.00025809531 0.0050708701 -0.00014174647 -0.0041548377 -19.173693 0 782500 -19.173693 -19.173693 -0.0036884515 -0.0058470161 -0.002095536 -0.0031228024 -19.173693 0 782600 -19.173693 -19.173693 0.00068811912 -0.0014861983 0.0015970012 0.0019535545 -19.173693 0 782700 -19.173693 -19.173693 -8.3528796e-07 -2.4050805e-05 -2.5211837e-05 4.6756778e-05 -19.173693 0 782800 -19.173693 -19.173693 5.5480818e-07 -2.0804602e-06 -2.4754488e-06 6.2203336e-06 -19.173693 0 782900 -19.173693 -19.173693 -6.2598903e-08 -4.3224001e-07 -4.0575463e-07 6.5019793e-07 -19.173693 0 783000 -19.173693 -19.173693 -2.4627023e-08 -2.3123535e-08 -1.2490882e-08 -3.8266652e-08 -19.173693 0 783058 -19.173693 -19.173693 -2.9905924e-09 -1.9941775e-09 -2.4294975e-09 -4.5481022e-09 -19.173693 0 Loop time of 7.07914 on 1 procs for 1140 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1735646636 -19.1736929857 -19.1736929857 Force two-norm initial, final = 0.0607311 2.54163e-11 Force max component initial, final = 0.0596915 1.92035e-11 Final line search alpha, max atom move = 1 1.92035e-11 Iterations, force evaluations = 1140 2277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8404 | 6.8404 | 6.8404 | 0.0 | 96.63 Neigh | 0.01998 | 0.01998 | 0.01998 | 0.0 | 0.28 Comm | 0.05545 | 0.05545 | 0.05545 | 0.0 | 0.78 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.0013363 | 0.0013363 | 0.0013363 | 0.0 | 0.02 Other | | 0.1617 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783058 -19.178297 -19.178297 -6.0667067 1.6023866 -0.30110104 -19.501406 -19.178297 0 783100 -19.178524 -19.178524 0.35334816 -0.33509162 1.2505133 0.14462286 -19.178524 0 783200 -19.178541 -19.178541 0.4716448 0.25319483 1.089445 0.072294582 -19.178541 0 783300 -19.178546 -19.178546 -0.050108095 -0.37895207 0.2479352 -0.019307423 -19.178546 0 783400 -19.178547 -19.178547 -0.030552825 -0.10665346 0.047969794 -0.032974805 -19.178547 0 783500 -19.178547 -19.178547 -0.005024921 -0.0013171216 -0.012540912 -0.0012167297 -19.178547 0 783600 -19.178547 -19.178547 -0.002131209 -0.002576383 -0.00074532284 -0.0030719213 -19.178547 0 783700 -19.178547 -19.178547 0.00034136923 -0.00038420557 0.0018907862 -0.00048247296 -19.178547 0 783800 -19.178547 -19.178547 -0.0017866097 -0.0023343494 -0.0015591827 -0.0014662969 -19.178547 0 783900 -19.178547 -19.178547 -2.4018999e-05 -1.582268e-05 -1.4212562e-05 -4.2021756e-05 -19.178547 0 783993 -19.178547 -19.178547 -1.0509113e-07 -1.8921793e-07 -9.6750911e-08 -2.930454e-08 -19.178547 0 Loop time of 6.00897 on 1 procs for 935 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1782973658 -19.1785466227 -19.1785466227 Force two-norm initial, final = 0.0837954 9.06504e-10 Force max component initial, final = 0.0823265 7.98579e-10 Final line search alpha, max atom move = 1 7.98579e-10 Iterations, force evaluations = 935 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7747 | 5.7747 | 5.7747 | 0.0 | 96.10 Neigh | 0.047287 | 0.047287 | 0.047287 | 0.0 | 0.79 Comm | 0.048843 | 0.048843 | 0.048843 | 0.0 | 0.81 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.00 Modify | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 0.02 Other | | 0.1369 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 51 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783993 -19.184479 -19.184479 -7.653935 1.9365223 -0.27042369 -24.627904 -19.184479 0 784000 -19.18475 -19.18475 -0.47529844 -1.1357327 -1.187262 0.89709938 -19.18475 0 784100 -19.184887 -19.184887 -0.12926005 -0.16616436 0.25477997 -0.47639576 -19.184887 0 784200 -19.184888 -19.184888 0.061088232 0.019189768 0.11905597 0.045018955 -19.184888 0 784300 -19.184888 -19.184888 0.0031867143 -0.015512452 0.033186042 -0.0081134466 -19.184888 0 784400 -19.184889 -19.184889 -0.00026699446 0.0029308297 -0.0023199615 -0.0014118515 -19.184889 0 784500 -19.184889 -19.184889 -0.00034314809 -0.0012364806 0.0010573592 -0.00085032291 -19.184889 0 784600 -19.184889 -19.184889 -0.00029792549 0.00052499816 -0.00077189159 -0.00064688305 -19.184889 0 784700 -19.184889 -19.184889 -0.00026867878 -0.0036623593 0.0027230378 0.00013328519 -19.184889 0 784800 -19.184889 -19.184889 -6.2377689e-06 -1.1637935e-06 6.1655464e-06 -2.371506e-05 -19.184889 0 784900 -19.184889 -19.184889 -1.4540651e-07 -4.9015357e-07 -5.5047376e-07 6.0440781e-07 -19.184889 0 785000 -19.184889 -19.184889 -1.2811298e-08 -1.7940554e-09 -1.1487536e-08 -2.5152304e-08 -19.184889 0 785055 -19.184889 -19.184889 7.6443595e-11 4.0897444e-11 4.5596268e-11 1.4283707e-10 -19.184889 0 Loop time of 6.65616 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1844791745 -19.1848886198 -19.1848886198 Force two-norm initial, final = 0.105797 3.93743e-12 Force max component initial, final = 0.103942 6.943e-13 Final line search alpha, max atom move = 0.5 3.4715e-13 Iterations, force evaluations = 1062 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4014 | 6.4014 | 6.4014 | 0.0 | 96.17 Neigh | 0.047339 | 0.047339 | 0.047339 | 0.0 | 0.71 Comm | 0.054078 | 0.054078 | 0.054078 | 0.0 | 0.81 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.001193 | 0.001193 | 0.001193 | 0.0 | 0.02 Other | | 0.1519 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 51 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785055 -19.192174 -19.192174 -9.5007009 1.882141 -0.40845566 -29.975788 -19.192174 0 785100 -19.192746 -19.192746 -2.1097814 2.9973327 -3.6085957 -5.7180811 -19.192746 0 785200 -19.192789 -19.192789 0.014073183 -0.026203113 -0.023014212 0.091436873 -19.192789 0 785300 -19.192789 -19.192789 0.0086445839 -0.041886836 0.12987638 -0.062055792 -19.192789 0 785400 -19.192789 -19.192789 0.017236759 0.025904491 0.011193047 0.014612737 -19.192789 0 785500 -19.192789 -19.192789 -0.0018275406 -0.0032720543 -0.0010647584 -0.0011458091 -19.192789 0 785600 -19.192789 -19.192789 0.0023707353 0.00413811 0.0011634367 0.0018106592 -19.192789 0 785700 -19.192789 -19.192789 -0.00011586665 -9.3842122e-05 -7.0028938e-05 -0.0001837289 -19.192789 0 785761 -19.192789 -19.192789 -1.3097939e-08 -4.3641027e-06 3.8134289e-06 5.1138003e-07 -19.192789 0 Loop time of 4.40427 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1921743641 -19.1927893256 -19.1927893256 Force two-norm initial, final = 0.128602 6.85903e-08 Force max component initial, final = 0.126473 1.8405e-08 Final line search alpha, max atom move = 0.5 9.2025e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2188 | 4.2188 | 4.2188 | 0.0 | 95.79 Neigh | 0.046802 | 0.046802 | 0.046802 | 0.0 | 1.06 Comm | 0.037226 | 0.037226 | 0.037226 | 0.0 | 0.85 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.02 Other | | 0.1005 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785761 -19.201458 -19.201458 -11.152428 1.8580494 -0.34591333 -34.969419 -19.201458 0 785800 -19.202263 -19.202263 -0.12810222 0.34039976 -0.36839867 -0.35630775 -19.202263 0 785900 -19.202309 -19.202309 -0.12018827 0.16516686 -0.25253208 -0.27319958 -19.202309 0 786000 -19.202311 -19.202311 -0.096598749 -0.28131592 -0.009828966 0.0013486405 -19.202311 0 786100 -19.202312 -19.202312 0.25872883 0.3952752 0.043178015 0.33773328 -19.202312 0 786200 -19.202314 -19.202314 0.0025464473 -0.013067242 0.0072601367 0.013446447 -19.202314 0 786300 -19.202314 -19.202314 0.0012810561 0.0014793893 -0.00053543429 0.0028992133 -19.202314 0 786400 -19.202314 -19.202314 0.0038218487 0.0023139728 0.0042132176 0.0049383557 -19.202314 0 786473 -19.202314 -19.202314 -8.333531e-06 -8.0030537e-06 -8.7703869e-06 -8.2271524e-06 -19.202314 0 Loop time of 4.62569 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2014575074 -19.2023138591 -19.2023138591 Force two-norm initial, final = 0.149922 2.57295e-07 Force max component initial, final = 0.147485 5.28632e-08 Final line search alpha, max atom move = 0.5 2.64316e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4316 | 4.4316 | 4.4316 | 0.0 | 95.80 Neigh | 0.048396 | 0.048396 | 0.048396 | 0.0 | 1.05 Comm | 0.038832 | 0.038832 | 0.038832 | 0.0 | 0.84 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.02 Other | | 0.1059 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 50 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786473 -19.212368 -19.212368 -12.791696 1.6438006 -0.3760238 -39.642865 -19.212368 0 786500 -19.213354 -19.213354 -0.66681514 -0.45181548 -0.10972174 -1.4389082 -19.213354 0 786600 -19.213492 -19.213492 -0.25390745 -0.11317395 -0.21290939 -0.435639 -19.213492 0 786700 -19.213496 -19.213496 -0.054827432 -0.010327573 -0.094959236 -0.059195487 -19.213496 0 786800 -19.213497 -19.213497 -0.026458957 -0.039091308 -0.058253838 0.017968275 -19.213497 0 786900 -19.213497 -19.213497 0.0013773287 0.0085020918 -0.002816894 -0.0015532116 -19.213497 0 787000 -19.213497 -19.213497 0.0017756574 0.0074978847 0.0036195064 -0.0057904189 -19.213497 0 787100 -19.213497 -19.213497 0.000997288 0.00090746348 0.00696109 -0.0048766895 -19.213497 0 787200 -19.213497 -19.213497 0.00012394578 -2.6961912e-05 0.0016898347 -0.0012910355 -19.213497 0 787300 -19.213497 -19.213497 0.00011878455 0.0012116449 0.00063837102 -0.0014936623 -19.213497 0 787400 -19.213497 -19.213497 0.000144119 0.00054274538 0.00057494147 -0.00068532985 -19.213497 0 787500 -19.213497 -19.213497 6.946868e-05 0.00013489347 3.4654599e-05 3.8857974e-05 -19.213497 0 787540 -19.213497 -19.213497 2.3243918e-08 -1.263185e-06 -2.3519039e-06 3.6848206e-06 -19.213497 0 Loop time of 6.69394 on 1 procs for 1067 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2123683949 -19.2134966882 -19.2134966882 Force two-norm initial, final = 0.169847 1.25959e-07 Force max component initial, final = 0.167119 3.06688e-08 Final line search alpha, max atom move = 0.5 1.53344e-08 Iterations, force evaluations = 1067 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4246 | 6.4246 | 6.4246 | 0.0 | 95.98 Neigh | 0.05829 | 0.05829 | 0.05829 | 0.0 | 0.87 Comm | 0.055664 | 0.055664 | 0.055664 | 0.0 | 0.83 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.0012083 | 0.0012083 | 0.0012083 | 0.0 | 0.02 Other | | 0.1539 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787540 -19.224893 -19.224893 -14.419069 0.88388709 -0.036720804 -44.104374 -19.224893 0 787600 -19.226252 -19.226252 -0.68830704 -0.64732413 -0.74050775 -0.67708923 -19.226252 0 787700 -19.226301 -19.226301 -0.043127669 0.045066407 -0.12194551 -0.052503903 -19.226301 0 787800 -19.226302 -19.226302 0.16482147 0.31391085 -0.026216678 0.20677023 -19.226302 0 787900 -19.226303 -19.226303 -0.074703053 -0.096364953 -0.060776061 -0.066968146 -19.226303 0 788000 -19.226304 -19.226304 0.0080193945 0.019890484 -0.015297225 0.019464924 -19.226304 0 788100 -19.226304 -19.226304 0.019819632 0.018366772 -0.00076908358 0.041861207 -19.226304 0 788200 -19.226304 -19.226304 0.0077043275 0.00087452096 -0.0066413836 0.028879845 -19.226304 0 788300 -19.226304 -19.226304 0.00058434445 0.0037149501 -0.0020312754 6.9358723e-05 -19.226304 0 788400 -19.226304 -19.226304 0.00014818047 0.00015728552 9.1342616e-05 0.00019591328 -19.226304 0 788500 -19.226304 -19.226304 8.3002251e-08 2.9902702e-06 -7.6366603e-07 -1.9775974e-06 -19.226304 0 788597 -19.226304 -19.226304 -5.0401249e-11 2.8673497e-11 -8.1771464e-10 6.378374e-10 -19.226304 0 Loop time of 6.54791 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2248934187 -19.2263039316 -19.2263039316 Force two-norm initial, final = 0.188764 3.35339e-10 Force max component initial, final = 0.185832 6.18582e-11 Final line search alpha, max atom move = 0.5 3.09291e-11 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2947 | 6.2947 | 6.2947 | 0.0 | 96.13 Neigh | 0.04814 | 0.04814 | 0.04814 | 0.0 | 0.74 Comm | 0.053861 | 0.053861 | 0.053861 | 0.0 | 0.82 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 0.0011818 | 0.0011818 | 0.0011818 | 0.0 | 0.02 Other | | 0.1498 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788597 -19.238843 -19.238843 -15.608666 -0.10555766 0.14721246 -46.867653 -19.238843 0 788600 -19.238939 -19.238939 4.0700449 -6.2885488 -5.7492569 24.247941 -19.238939 0 788700 -19.240416 -19.240416 -1.1133231 -2.5040203 -1.1196513 0.2837022 -19.240416 0 788800 -19.240488 -19.240488 0.1556831 0.24418268 0.15405131 0.068815307 -19.240488 0 788900 -19.24049 -19.24049 -0.075234072 -0.08219668 0.19377909 -0.33728462 -19.24049 0 789000 -19.240492 -19.240492 0.010138343 0.0063965354 0.023286175 0.0007323182 -19.240492 0 789100 -19.240492 -19.240492 -0.051746533 -0.018428864 -0.10475072 -0.032060012 -19.240492 0 789200 -19.240492 -19.240492 0.0046741097 0.017389307 0.031349889 -0.034716866 -19.240492 0 789300 -19.240492 -19.240492 -0.001712788 -0.010518001 -0.0019027064 0.0072823437 -19.240492 0 789400 -19.240492 -19.240492 0.00095818544 0.0056839927 -0.002108622 -0.00070081436 -19.240492 0 789500 -19.240492 -19.240492 -0.0059952016 -0.0053209898 -0.0031435187 -0.0095210964 -19.240492 0 789600 -19.240492 -19.240492 -7.5620303e-05 -0.003605627 0.0040687302 -0.00068996413 -19.240492 0 789700 -19.240492 -19.240492 -0.003130489 -0.0083923355 0.00074577321 -0.0017449049 -19.240492 0 789800 -19.240492 -19.240492 0.00037745294 -0.00055824894 -0.0042422084 0.0059328162 -19.240492 0 789900 -19.240492 -19.240492 0.00040658608 0.00046553542 0.00024103811 0.00051318471 -19.240492 0 790000 -19.240492 -19.240492 5.247412e-05 0.00010707721 2.4975751e-05 2.53694e-05 -19.240492 0 790005 -19.240492 -19.240492 -1.639156e-07 -1.264784e-07 -3.7256373e-07 7.2953232e-09 -19.240492 0 Loop time of 8.81085 on 1 procs for 1408 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2388429536 -19.2404921276 -19.2404921276 Force two-norm initial, final = 0.200571 9.80617e-08 Force max component initial, final = 0.197363 1.71462e-08 Final line search alpha, max atom move = 0.5 8.57308e-09 Iterations, force evaluations = 1408 2814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4104 | 8.4104 | 8.4104 | 0.0 | 95.45 Neigh | 0.12205 | 0.12205 | 0.12205 | 0.0 | 1.39 Comm | 0.075955 | 0.075955 | 0.075955 | 0.0 | 0.86 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.00 Modify | 0.0015843 | 0.0015843 | 0.0015843 | 0.0 | 0.02 Other | | 0.2006 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 131 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790005 -19.253761 -19.253761 -16.218994 -1.5324488 0.86856152 -47.993094 -19.253761 0 790100 -19.255509 -19.255509 -0.10410546 1.4381047 -0.7948039 -0.95561723 -19.255509 0 790200 -19.255525 -19.255525 -0.15343136 -0.23879693 -0.2879214 0.06642424 -19.255525 0 790300 -19.255526 -19.255526 -0.20711296 -0.27742563 -0.10972128 -0.23419196 -19.255526 0 790400 -19.255529 -19.255529 -0.0091329579 -0.0081018907 0.0013178622 -0.020614845 -19.255529 0 790500 -19.255529 -19.255529 -0.0012892619 -0.00069672726 -0.0021894161 -0.00098164241 -19.255529 0 790600 -19.255529 -19.255529 -0.0016690131 -0.0018397033 -0.00061096207 -0.0025563741 -19.255529 0 790700 -19.255529 -19.255529 -0.0001130298 6.3377983e-05 -0.00037341291 -2.9054462e-05 -19.255529 0 790780 -19.255529 -19.255529 2.2718848e-05 6.3422207e-05 -4.8801424e-05 5.3535762e-05 -19.255529 0 Loop time of 4.88591 on 1 procs for 775 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2537609586 -19.2555290491 -19.2555290491 Force two-norm initial, final = 0.205516 4.87305e-07 Force max component initial, final = 0.201982 2.66726e-07 Final line search alpha, max atom move = 1 2.66726e-07 Iterations, force evaluations = 775 1549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6796 | 4.6796 | 4.6796 | 0.0 | 95.78 Neigh | 0.05433 | 0.05433 | 0.05433 | 0.0 | 1.11 Comm | 0.040671 | 0.040671 | 0.040671 | 0.0 | 0.83 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.02 Other | | 0.1103 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 59 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790780 -19.268739 -19.268739 -15.948272 -3.5196555 1.985362 -46.310523 -19.268739 0 790800 -19.270165 -19.270165 0.80010348 1.5302191 -0.071919146 0.94201053 -19.270165 0 790900 -19.270409 -19.270409 2.3305427 3.693546 0.87323915 2.4248429 -19.270409 0 791000 -19.270412 -19.270412 0.13583323 0.054744348 0.16604854 0.18670681 -19.270412 0 791100 -19.270413 -19.270413 -0.22802027 -0.3790618 -0.19982651 -0.1051725 -19.270413 0 791200 -19.270415 -19.270415 -0.057353838 -0.031540958 -0.069195189 -0.071325367 -19.270415 0 791300 -19.270415 -19.270415 -0.015598606 -0.057654097 0.03996459 -0.029106312 -19.270415 0 791400 -19.270415 -19.270415 -0.0026542751 0.0038142509 -0.0061725619 -0.0056045143 -19.270415 0 791500 -19.270415 -19.270415 -9.143888e-05 0.019035013 -0.02287594 0.0035666101 -19.270415 0 791600 -19.270415 -19.270415 0.00025587919 0.0014085085 -0.0011089993 0.00046812843 -19.270415 0 791700 -19.270415 -19.270415 0.00093323686 0.0029154458 -0.0011759243 0.001060189 -19.270415 0 791800 -19.270415 -19.270415 -0.00034534475 0.0039209807 -0.00045871443 -0.0044983005 -19.270415 0 791900 -19.270415 -19.270415 0.00026679232 0.00089732725 -1.1245481e-05 -8.5704804e-05 -19.270415 0 792000 -19.270415 -19.270415 0.00015308064 0.0015626669 -0.001441919 0.00033849406 -19.270415 0 792100 -19.270415 -19.270415 5.0999845e-05 6.2582757e-06 4.2085458e-05 0.0001046558 -19.270415 0 792182 -19.270415 -19.270415 3.2044432e-06 6.8872441e-06 6.8890536e-06 -4.1629681e-06 -19.270415 0 Loop time of 8.89606 on 1 procs for 1402 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2687391913 -19.2704150585 -19.2704150585 Force two-norm initial, final = 0.198905 4.56376e-08 Force max component initial, final = 0.194785 2.89598e-08 Final line search alpha, max atom move = 1 2.89598e-08 Iterations, force evaluations = 1402 2800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5456 | 8.5456 | 8.5456 | 0.0 | 96.06 Neigh | 0.074844 | 0.074844 | 0.074844 | 0.0 | 0.84 Comm | 0.072342 | 0.072342 | 0.072342 | 0.0 | 0.81 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.00 Modify | 0.0015633 | 0.0015633 | 0.0015633 | 0.0 | 0.02 Other | | 0.2013 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792182 -19.282342 -19.282342 -14.359319 -5.7719285 3.5559497 -40.861977 -19.282342 0 792200 -19.283464 -19.283464 3.6683563 6.1123947 1.8368605 3.0558138 -19.283464 0 792300 -19.283635 -19.283635 -0.7925798 -0.37272693 -0.88453415 -1.1204783 -19.283635 0 792400 -19.283636 -19.283636 -0.047063887 -0.065086634 -0.10544866 0.02934363 -19.283636 0 792500 -19.283636 -19.283636 -0.05353441 -0.068549777 0.019111484 -0.11116494 -19.283636 0 792600 -19.283637 -19.283637 -0.037774722 -0.03504936 -0.050225399 -0.028049407 -19.283637 0 792700 -19.283637 -19.283637 -0.015914693 -0.013247856 -0.021539855 -0.01295637 -19.283637 0 792800 -19.283637 -19.283637 -0.0020850129 -0.0016954907 -0.00056220433 -0.0039973437 -19.283637 0 792900 -19.283637 -19.283637 0.00045737608 0.00017309144 0.0007841827 0.00041485409 -19.283637 0 793000 -19.283637 -19.283637 -0.00048030872 -0.0007503382 -0.00045073138 -0.0002398566 -19.283637 0 793100 -19.283637 -19.283637 8.7110917e-05 0.000137199 6.8006481e-06 0.0001173331 -19.283637 0 793200 -19.283637 -19.283637 -4.9200977e-05 -2.820174e-05 -1.780598e-05 -0.00010159521 -19.283637 0 793247 -19.283637 -19.283637 -2.9655895e-07 -3.0416994e-07 -5.2742039e-07 -5.8086515e-08 -19.283637 0 Loop time of 6.74189 on 1 procs for 1065 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2823420255 -19.2836368878 -19.2836368878 Force two-norm initial, final = 0.177126 2.44268e-08 Force max component initial, final = 0.171771 5.26412e-09 Final line search alpha, max atom move = 0.5 2.63206e-09 Iterations, force evaluations = 1065 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4883 | 6.4883 | 6.4883 | 0.0 | 96.24 Neigh | 0.045085 | 0.045085 | 0.045085 | 0.0 | 0.67 Comm | 0.054367 | 0.054367 | 0.054367 | 0.0 | 0.81 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.00 Modify | 0.0011756 | 0.0011756 | 0.0011756 | 0.0 | 0.02 Other | | 0.1527 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793247 -19.292667 -19.292667 -10.645474 -7.8603477 5.7062066 -29.782282 -19.292667 0 793300 -19.293324 -19.293324 -0.1861669 -0.32109895 -0.61112847 0.37372672 -19.293324 0 793400 -19.293356 -19.293356 -0.025818082 0.020555175 -0.062653089 -0.035356333 -19.293356 0 793500 -19.293358 -19.293358 -0.025310411 0.0030203787 -0.042414885 -0.036536727 -19.293358 0 793600 -19.293358 -19.293358 0.0011376323 -0.015400874 -0.030153929 0.048967699 -19.293358 0 793700 -19.293358 -19.293358 3.3999126e-05 -1.0838613e-06 1.3744301e-05 8.9336938e-05 -19.293358 0 793800 -19.293358 -19.293358 -1.2643324e-05 1.0782281e-05 -5.2619077e-05 3.9068248e-06 -19.293358 0 793836 -19.293358 -19.293358 -4.2220992e-07 7.1823905e-07 -8.0486833e-07 -1.1800005e-06 -19.293358 0 Loop time of 3.74274 on 1 procs for 589 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2926669678 -19.2933582823 -19.2933582823 Force two-norm initial, final = 0.133837 7.00649e-09 Force max component initial, final = 0.125136 4.95845e-09 Final line search alpha, max atom move = 1 4.95845e-09 Iterations, force evaluations = 589 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5805 | 3.5805 | 3.5805 | 0.0 | 95.66 Neigh | 0.044363 | 0.044363 | 0.044363 | 0.0 | 1.19 Comm | 0.031691 | 0.031691 | 0.031691 | 0.0 | 0.85 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.00 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.02 Other | | 0.08542 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793836 -19.297997 -19.297997 -5.7198086 -9.939792 7.8827881 -15.102422 -19.297997 0 793900 -19.298161 -19.298161 0.11793249 0.59347429 0.065483345 -0.30516016 -19.298161 0 794000 -19.298172 -19.298172 0.45385957 0.19338653 0.25336238 0.91482979 -19.298172 0 794100 -19.298173 -19.298173 -0.057903256 -0.19129696 -0.12161053 0.13919772 -19.298173 0 794200 -19.298173 -19.298173 0.00097538025 -0.00034989007 -0.00069265238 0.0039686832 -19.298173 0 794300 -19.298173 -19.298173 -0.018807462 -0.035406087 0.0086439735 -0.029660272 -19.298173 0 794400 -19.298173 -19.298173 -0.0019242533 -0.0038342565 -0.0010038408 -0.00093466263 -19.298173 0 794500 -19.298173 -19.298173 -4.2152248e-05 -0.00026983956 0.00010067191 4.2710903e-05 -19.298173 0 794547 -19.298173 -19.298173 -5.8737209e-08 0.00011248344 -0.00011774752 5.0878654e-06 -19.298173 0 Loop time of 4.51758 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2979969784 -19.2981733073 -19.2981733073 Force two-norm initial, final = 0.0837502 7.88178e-07 Force max component initial, final = 0.0634349 4.94398e-07 Final line search alpha, max atom move = 0.5 2.47199e-07 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3306 | 4.3306 | 4.3306 | 0.0 | 95.86 Neigh | 0.045098 | 0.045098 | 0.045098 | 0.0 | 1.00 Comm | 0.037707 | 0.037707 | 0.037707 | 0.0 | 0.83 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.02 Other | | 0.1033 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794547 -19.297876 -19.297876 0.25085443 -10.573895 10.101553 1.2249051 -19.297876 0 794600 -19.297887 -19.297887 -0.0097787905 -0.029797788 -0.040074433 0.040535848 -19.297887 0 794700 -19.297887 -19.297887 -0.014633353 -0.0095958481 -0.0083367715 -0.025967439 -19.297887 0 794800 -19.297887 -19.297887 0.00084510943 0.0013595571 0.0016361085 -0.00046033733 -19.297887 0 794900 -19.297887 -19.297887 -1.5980643e-05 8.8970594e-06 8.9996382e-06 -6.5838625e-05 -19.297887 0 Loop time of 2.25041 on 1 procs for 353 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2978764603 -19.2978870213 -19.2978870213 Force two-norm initial, final = 0.0616362 6.20435e-07 Force max component initial, final = 0.044406 2.76492e-07 Final line search alpha, max atom move = 0.5 1.38246e-07 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1797 | 2.1797 | 2.1797 | 0.0 | 96.86 Neigh | 0.001622 | 0.001622 | 0.001622 | 0.0 | 0.07 Comm | 0.017222 | 0.017222 | 0.017222 | 0.0 | 0.77 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.00 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.02 Other | | 0.05138 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794900 -19.293409 -19.293409 5.0472425 -10.191324 10.812451 14.520601 -19.293409 0 795000 -19.293563 -19.293563 0.056321831 -0.097949243 0.44355532 -0.17664058 -19.293563 0 795100 -19.293565 -19.293565 0.03317804 0.13800649 -0.10716001 0.068687644 -19.293565 0 795200 -19.293565 -19.293565 -0.093481717 -0.048553734 -0.2150422 -0.016849215 -19.293565 0 795300 -19.293566 -19.293566 4.0171304e-05 0.0015097532 0.0011712608 -0.0025605001 -19.293566 0 795400 -19.293566 -19.293566 0.00049953935 0.00050969903 0.0024395821 -0.0014506631 -19.293566 0 795500 -19.293566 -19.293566 -7.8266497e-05 -0.00035465423 2.6970068e-05 9.2884668e-05 -19.293566 0 795510 -19.293566 -19.293566 0.00023964351 0.00039593819 -0.00012257678 0.00044556911 -19.293566 0 Loop time of 3.85289 on 1 procs for 610 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.293408672 -19.2935658552 -19.2935658552 Force two-norm initial, final = 0.0880825 2.56933e-06 Force max component initial, final = 0.0609809 1.87112e-06 Final line search alpha, max atom move = 1 1.87112e-06 Iterations, force evaluations = 610 1219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.726 | 3.726 | 3.726 | 0.0 | 96.71 Neigh | 0.0080311 | 0.0080311 | 0.0080311 | 0.0 | 0.21 Comm | 0.030055 | 0.030055 | 0.030055 | 0.0 | 0.78 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.02 Other | | 0.08801 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795510 -19.286532 -19.286532 8.331675 -9.0195014 10.874236 23.14029 -19.286532 0 795600 -19.286886 -19.286886 0.48609824 0.50914298 0.69396443 0.25518731 -19.286886 0 795700 -19.286897 -19.286897 -0.019816094 0.0051909407 0.075363286 -0.14000251 -19.286897 0 795800 -19.286897 -19.286897 -0.050749256 -0.10710758 -0.083648083 0.038507895 -19.286897 0 795900 -19.286898 -19.286898 -0.0045807627 0.03758805 -0.091099446 0.039769108 -19.286898 0 796000 -19.286898 -19.286898 0.0013533569 0.0013631289 0.0018992928 0.00079764913 -19.286898 0 796006 -19.286898 -19.286898 0.00012662434 0.00013274271 0.00018170846 6.5421842e-05 -19.286898 0 Loop time of 3.15803 on 1 procs for 496 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2865323378 -19.2868976426 -19.2868976426 Force two-norm initial, final = 0.115433 1.77312e-06 Force max component initial, final = 0.0971937 7.63281e-07 Final line search alpha, max atom move = 0.5 3.8164e-07 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0043 | 3.0043 | 3.0043 | 0.0 | 95.13 Neigh | 0.053473 | 0.053473 | 0.053473 | 0.0 | 1.69 Comm | 0.027824 | 0.027824 | 0.027824 | 0.0 | 0.88 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.02 Other | | 0.07168 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 60 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796006 -19.278989 -19.278989 9.3876759 -7.7086896 9.8556457 26.016071 -19.278989 0 796100 -19.279437 -19.279437 0.22570847 0.31442769 0.10595027 0.25674745 -19.279437 0 796200 -19.27944 -19.27944 -0.0026973174 -0.0065073703 -0.0017233228 0.00013874086 -19.27944 0 796300 -19.27944 -19.27944 -0.00072232411 -0.0012808969 -0.00026950213 -0.00061657328 -19.27944 0 796396 -19.27944 -19.27944 -0.00016826918 -0.00093865981 0.00086825417 -0.00043440189 -19.27944 0 Loop time of 2.50894 on 1 procs for 390 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2789894886 -19.2794403336 -19.2794403336 Force two-norm initial, final = 0.123128 6.66968e-06 Force max component initial, final = 0.109298 3.94516e-06 Final line search alpha, max atom move = 1 3.94516e-06 Iterations, force evaluations = 390 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3852 | 2.3852 | 2.3852 | 0.0 | 95.07 Neigh | 0.044886 | 0.044886 | 0.044886 | 0.0 | 1.79 Comm | 0.021936 | 0.021936 | 0.021936 | 0.0 | 0.87 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.02 Other | | 0.05635 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796396 -19.271883 -19.271883 9.0714609 -6.3750236 8.4247252 25.164681 -19.271883 0 796400 -19.271926 -19.271926 -10.140766 -16.953318 -16.493263 3.0242836 -19.271926 0 796500 -19.272293 -19.272293 -0.33444678 -0.2982299 -0.37350226 -0.33160817 -19.272293 0 796600 -19.272296 -19.272296 0.017550726 -0.010838887 0.021504859 0.041986208 -19.272296 0 796700 -19.272296 -19.272296 0.050326458 -0.042474664 0.11361491 0.079839129 -19.272296 0 796800 -19.272296 -19.272296 -0.015811024 -0.0089805989 0.018328884 -0.056781357 -19.272296 0 796900 -19.272296 -19.272296 8.1753128e-05 -0.0028128934 -0.0023960783 0.0054542311 -19.272296 0 797000 -19.272296 -19.272296 0.00034421547 0.00090943554 0.00039595858 -0.00027274771 -19.272296 0 797100 -19.272296 -19.272296 -9.556553e-06 0.00068641764 -5.3884456e-05 -0.00066120285 -19.272296 0 797102 -19.272296 -19.272296 -1.5434285e-07 -2.5601002e-06 2.9448174e-07 1.8025899e-06 -19.272296 0 Loop time of 4.33281 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2718833297 -19.2722962932 -19.2722962932 Force two-norm initial, final = 0.116486 2.44863e-07 Force max component initial, final = 0.10575 6.37229e-08 Final line search alpha, max atom move = 0.5 3.18614e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1779 | 4.1779 | 4.1779 | 0.0 | 96.43 Neigh | 0.021178 | 0.021178 | 0.021178 | 0.0 | 0.49 Comm | 0.034579 | 0.034579 | 0.034579 | 0.0 | 0.80 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.02 Other | | 0.09815 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797102 -19.265824 -19.265824 7.8480188 -4.9607564 6.6800348 21.824778 -19.265824 0 797200 -19.266133 -19.266133 0.022158014 -0.35682593 0.38845453 0.034845449 -19.266133 0 797300 -19.266133 -19.266133 -0.0088182594 -0.089699364 0.079038169 -0.015793583 -19.266133 0 797400 -19.266133 -19.266133 0.00021419299 0.0035790121 -0.00078247927 -0.0021539539 -19.266133 0 797500 -19.266133 -19.266133 0.00029411709 -0.00034600718 0.00088358579 0.00034477267 -19.266133 0 797600 -19.266133 -19.266133 -6.5599548e-05 -2.6823385e-05 -3.3371437e-05 -0.00013660382 -19.266133 0 797700 -19.266133 -19.266133 1.1489116e-05 1.0839881e-05 1.8201559e-05 5.4259066e-06 -19.266133 0 797800 -19.266133 -19.266133 -2.7808205e-06 -5.0093821e-06 -5.7239249e-06 2.3908457e-06 -19.266133 0 797900 -19.266133 -19.266133 1.0322416e-08 6.0912567e-07 7.61464e-07 -1.3396224e-06 -19.266133 0 798000 -19.266133 -19.266133 -7.3200211e-08 -1.4056649e-07 -1.4215661e-07 6.3122465e-08 -19.266133 0 798100 -19.266133 -19.266133 1.6705762e-07 2.3460386e-07 1.9555321e-07 7.1015792e-08 -19.266133 0 798162 -19.266133 -19.266133 -2.8578099e-11 3.3485906e-09 2.7744526e-09 -6.2087775e-09 -19.266133 0 Loop time of 6.56734 on 1 procs for 1060 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2658240031 -19.2661334781 -19.2661334781 Force two-norm initial, final = 0.0997255 2.37826e-10 Force max component initial, final = 0.0917381 4.71675e-11 Final line search alpha, max atom move = 0.5 2.35837e-11 Iterations, force evaluations = 1060 2115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3357 | 6.3357 | 6.3357 | 0.0 | 96.47 Neigh | 0.029528 | 0.029528 | 0.029528 | 0.0 | 0.45 Comm | 0.051897 | 0.051897 | 0.051897 | 0.0 | 0.79 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.02 Other | | 0.149 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43642 ave 43642 max 43642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43642 Ave neighs/atom = 376.224 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798162 -19.261156 -19.261156 6.102723 -3.4474763 4.8813559 16.874289 -19.261156 0 798200 -19.261332 -19.261332 0.82859599 2.4817154 -0.79357582 0.79764835 -19.261332 0 798300 -19.261343 -19.261343 -0.079363378 -0.022202254 -0.0096385399 -0.20624934 -19.261343 0 798400 -19.261344 -19.261344 0.0056810899 0.020133597 0.013386177 -0.016476505 -19.261344 0 798500 -19.261344 -19.261344 0.062593385 0.076568031 0.05086142 0.060350703 -19.261344 0 798600 -19.261344 -19.261344 0.026169074 0.052997412 0.038783712 -0.013273902 -19.261344 0 798700 -19.261344 -19.261344 -0.0098431304 -0.0084077101 -0.0068136542 -0.014308027 -19.261344 0 798800 -19.261344 -19.261344 -0.00021377205 -0.00093874571 -0.0013762715 0.001673701 -19.261344 0 798900 -19.261344 -19.261344 -3.3558591e-05 -0.00042115823 -0.0025503278 0.0028708102 -19.261344 0 799000 -19.261344 -19.261344 -6.5250788e-05 0.00027815727 0.00015078394 -0.00062469358 -19.261344 0 799100 -19.261344 -19.261344 7.3168957e-06 -1.2146902e-05 1.5031331e-06 3.2594457e-05 -19.261344 0 799200 -19.261344 -19.261344 -4.9210331e-08 -1.1462454e-08 1.604958e-08 -1.5221812e-07 -19.261344 0 799219 -19.261344 -19.261344 -4.5141658e-09 1.4562899e-08 -1.8505551e-08 -9.5998462e-09 -19.261344 0 Loop time of 6.73415 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.261156443 -19.2613437262 -19.2613437262 Force two-norm initial, final = 0.0764704 8.91009e-10 Force max component initial, final = 0.0709457 1.96665e-10 Final line search alpha, max atom move = 0.5 9.83325e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5099 | 6.5099 | 6.5099 | 0.0 | 96.67 Neigh | 0.014603 | 0.014603 | 0.014603 | 0.0 | 0.22 Comm | 0.053008 | 0.053008 | 0.053008 | 0.0 | 0.79 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0011983 | 0.0011983 | 0.0011983 | 0.0 | 0.02 Other | | 0.1551 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43746 ave 43746 max 43746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43746 Ave neighs/atom = 377.121 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799219 -19.258028 -19.258028 3.9229777 -2.4833416 3.0323089 11.219966 -19.258028 0 799300 -19.258111 -19.258111 -0.0033311119 0.26559084 0.039541981 -0.31512616 -19.258111 0 799400 -19.258112 -19.258112 0.12248794 0.13314304 0.2424104 -0.0080896389 -19.258112 0 799500 -19.258112 -19.258112 0.035610323 0.015537944 0.037494416 0.05379861 -19.258112 0 799600 -19.258112 -19.258112 -0.0027851722 0.022917551 -0.017544114 -0.013728953 -19.258112 0 799700 -19.258112 -19.258112 -0.0029366197 -0.001538745 -0.0042765231 -0.0029945909 -19.258112 0 799800 -19.258112 -19.258112 -9.9140114e-07 -2.554549e-06 -2.9273536e-06 2.5076993e-06 -19.258112 0 799900 -19.258112 -19.258112 -6.1396906e-08 -9.1190164e-08 -1.6595706e-09 -9.1340983e-08 -19.258112 0 799929 -19.258112 -19.258112 -5.1720883e-11 1.1537237e-09 -3.1686831e-09 1.8597968e-09 -19.258112 0 Loop time of 4.42313 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2580276313 -19.258112378 -19.258112378 Force two-norm initial, final = 0.0507875 6.01646e-11 Force max component initial, final = 0.0471816 1.33262e-11 Final line search alpha, max atom move = 0.5 6.66312e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.274 | 4.274 | 4.274 | 0.0 | 96.63 Neigh | 0.011352 | 0.011352 | 0.011352 | 0.0 | 0.26 Comm | 0.035221 | 0.035221 | 0.035221 | 0.0 | 0.80 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.02 Other | | 0.1016 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43834 ave 43834 max 43834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43834 Ave neighs/atom = 377.879 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799929 -19.256523 -19.256523 1.8650004 -1.381159 1.4937064 5.4824538 -19.256523 0 800000 -19.256543 -19.256543 0.072074784 0.079064728 0.15441361 -0.017253987 -19.256543 0 800100 -19.256543 -19.256543 0.01381998 -0.021103905 0.038427143 0.024136702 -19.256543 0 800200 -19.256543 -19.256543 0.00089529911 0.00088420157 0.0033388706 -0.0015371748 -19.256543 0 800300 -19.256543 -19.256543 0.0018647358 0.0010645729 0.0033502756 0.0011793591 -19.256543 0 800400 -19.256543 -19.256543 0.00014219732 0.00055904544 -9.6165504e-05 -3.628798e-05 -19.256543 0 800500 -19.256543 -19.256543 1.2930699e-05 3.0198987e-05 5.0621095e-06 3.5310005e-06 -19.256543 0 800566 -19.256543 -19.256543 2.7057886e-06 3.0404831e-06 1.2604168e-07 4.9508411e-06 -19.256543 0 Loop time of 4.0083 on 1 procs for 637 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2565230705 -19.2565433583 -19.2565433583 Force two-norm initial, final = 0.0249817 2.63614e-08 Force max component initial, final = 0.0230574 2.08214e-08 Final line search alpha, max atom move = 1 2.08214e-08 Iterations, force evaluations = 637 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8752 | 3.8752 | 3.8752 | 0.0 | 96.68 Neigh | 0.0093253 | 0.0093253 | 0.0093253 | 0.0 | 0.23 Comm | 0.031371 | 0.031371 | 0.031371 | 0.0 | 0.78 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.02 Other | | 0.09154 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44050 ave 44050 max 44050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44050 Ave neighs/atom = 379.741 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800566 -19.256659 -19.256659 0.066976114 0.13698773 0.19968921 -0.13574861 -19.256659 0 800600 -19.256659 -19.256659 0.013401726 0.0037483866 0.020361482 0.016095311 -19.256659 0 800700 -19.256659 -19.256659 -0.003659794 -0.0014070348 -0.0071864069 -0.0023859402 -19.256659 0 800800 -19.256659 -19.256659 0.00016363773 -2.064091e-05 0.00050402222 7.5318844e-06 -19.256659 0 800900 -19.256659 -19.256659 -1.4036394e-05 8.873434e-07 -0.00012576797 8.2771443e-05 -19.256659 0 800965 -19.256659 -19.256659 0.00012340669 8.4156168e-05 0.00015218478 0.00013387913 -19.256659 0 Loop time of 2.45764 on 1 procs for 399 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2566591434 -19.2566591864 -19.2566591864 Force two-norm initial, final = 0.0011886 9.59485e-07 Force max component initial, final = 0.000839875 6.40074e-07 Final line search alpha, max atom move = 1 6.40074e-07 Iterations, force evaluations = 399 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3818 | 2.3818 | 2.3818 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018996 | 0.018996 | 0.018996 | 0.0 | 0.77 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.02 Other | | 0.05628 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44082 ave 44082 max 44082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44082 Ave neighs/atom = 380.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800965 -19.258435 -19.258435 -2.3142516 1.0759373 -1.7511402 -6.2675521 -19.258435 0 801000 -19.25846 -19.25846 0.24016112 0.20948972 0.53432514 -0.023331504 -19.25846 0 801100 -19.25846 -19.25846 0.24578076 0.047096315 0.23263542 0.45761056 -19.25846 0 801200 -19.258461 -19.258461 0.0012086504 0.085681753 -0.049054973 -0.033000829 -19.258461 0 801300 -19.258461 -19.258461 -0.030830275 -0.067961219 0.0088103505 -0.033339956 -19.258461 0 801400 -19.258461 -19.258461 0.002083396 0.0025584317 0.0024191881 0.0012725683 -19.258461 0 801500 -19.258461 -19.258461 4.7200423e-06 0.0012222705 0.00075849491 -0.0019666053 -19.258461 0 801600 -19.258461 -19.258461 -0.00014610115 -9.1193973e-05 -0.00014551242 -0.00020159706 -19.258461 0 801650 -19.258461 -19.258461 -3.5813723e-06 -4.5482711e-06 -6.6348505e-06 4.3900476e-07 -19.258461 0 Loop time of 4.32506 on 1 procs for 685 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.258435419 -19.258461125 -19.258461125 Force two-norm initial, final = 0.0281516 3.5608e-08 Force max component initial, final = 0.0263608 2.79038e-08 Final line search alpha, max atom move = 1 2.79038e-08 Iterations, force evaluations = 685 1369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1846 | 4.1846 | 4.1846 | 0.0 | 96.75 Neigh | 0.0070958 | 0.0070958 | 0.0070958 | 0.0 | 0.16 Comm | 0.033658 | 0.033658 | 0.033658 | 0.0 | 0.78 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.02 Other | | 0.09879 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44090 ave 44090 max 44090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44090 Ave neighs/atom = 380.086 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801650 -19.261829 -19.261829 -3.993844 2.6560435 -3.2044528 -11.433123 -19.261829 0 801700 -19.261918 -19.261918 -0.44319718 0.16709611 -0.60098894 -0.8956987 -19.261918 0 801800 -19.26192 -19.26192 0.0055772998 0.086644445 -0.032834976 -0.037077569 -19.26192 0 801900 -19.26192 -19.26192 -0.002495481 -0.0012422219 -0.004387925 -0.0018562961 -19.26192 0 802000 -19.26192 -19.26192 0.00046806305 5.8834895e-05 0.00027153172 0.0010738225 -19.26192 0 802100 -19.26192 -19.26192 -0.00018180042 -0.00052086927 -0.00033612966 0.00031159768 -19.26192 0 802129 -19.26192 -19.26192 9.3562116e-07 0.0002286495 0.00010090478 -0.00032674742 -19.26192 0 Loop time of 3.11414 on 1 procs for 479 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2618291194 -19.2619204893 -19.2619204893 Force two-norm initial, final = 0.0519632 1.74659e-06 Force max component initial, final = 0.0480832 1.3742e-06 Final line search alpha, max atom move = 1 1.3742e-06 Iterations, force evaluations = 479 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0064 | 3.0064 | 3.0064 | 0.0 | 96.54 Neigh | 0.012213 | 0.012213 | 0.012213 | 0.0 | 0.39 Comm | 0.024321 | 0.024321 | 0.024321 | 0.0 | 0.78 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.02 Other | | 0.07053 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43746 ave 43746 max 43746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43746 Ave neighs/atom = 377.121 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802129 -19.266734 -19.266734 -5.855083 3.5217974 -4.7237217 -16.363325 -19.266734 0 802200 -19.266921 -19.266921 0.90882992 1.0418008 0.29828407 1.3864049 -19.266921 0 802300 -19.266924 -19.266924 0.03369925 -0.029798286 0.082301217 0.048594819 -19.266924 0 802400 -19.266925 -19.266925 0.056531846 0.070551732 0.082008637 0.017035169 -19.266925 0 802500 -19.266925 -19.266925 -0.0030557679 -0.0043719966 -0.0011080944 -0.0036872128 -19.266925 0 802600 -19.266925 -19.266925 -0.007083249 -0.0085419576 -0.012149616 -0.00055817357 -19.266925 0 802691 -19.266925 -19.266925 -7.5508897e-05 -3.0925567e-05 -0.0001183545 -7.7246624e-05 -19.266925 0 Loop time of 3.51494 on 1 procs for 562 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.266734134 -19.2669245612 -19.2669245612 Force two-norm initial, final = 0.0742739 6.11261e-07 Force max component initial, final = 0.0688089 4.97609e-07 Final line search alpha, max atom move = 1 4.97609e-07 Iterations, force evaluations = 562 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3694 | 3.3694 | 3.3694 | 0.0 | 95.86 Neigh | 0.036188 | 0.036188 | 0.036188 | 0.0 | 1.03 Comm | 0.029266 | 0.029266 | 0.029266 | 0.0 | 0.83 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.02 Other | | 0.07937 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43730 ave 43730 max 43730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43730 Ave neighs/atom = 376.983 Neighbor list builds = 40 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802691 -19.272957 -19.272957 -7.4106146 4.5799756 -6.2781074 -20.533712 -19.272957 0 802700 -19.273159 -19.273159 -0.61564277 -0.46567233 -0.4768435 -0.90441247 -19.273159 0 802800 -19.273245 -19.273245 0.036044338 0.062845365 -0.50138559 0.54667324 -19.273245 0 802900 -19.273253 -19.273253 -0.3130739 -0.61409977 -0.10662998 -0.21849196 -19.273253 0 803000 -19.273256 -19.273256 -0.1426895 -0.28541524 -0.0073753713 -0.1352779 -19.273256 0 803100 -19.27326 -19.27326 -0.087944367 -0.13715657 -0.065611397 -0.06106514 -19.27326 0 803200 -19.27326 -19.27326 0.018270859 0.007653513 0.030467249 0.016691814 -19.27326 0 803300 -19.27326 -19.27326 0.0098512682 0.040560669 -0.0005013627 -0.010505502 -19.27326 0 803400 -19.27326 -19.27326 -0.0013036334 -0.0018361169 -0.001124492 -0.00095029119 -19.27326 0 803500 -19.27326 -19.27326 -0.005450221 -0.006108664 -0.0041232858 -0.0061187132 -19.27326 0 803600 -19.27326 -19.27326 3.7591715e-05 -5.7654333e-05 4.4769981e-05 0.0001256595 -19.27326 0 803700 -19.27326 -19.27326 1.6907108e-06 1.1563967e-05 1.334591e-05 -1.9837745e-05 -19.27326 0 803763 -19.27326 -19.27326 1.212875e-08 2.5321147e-07 -3.1220929e-08 -1.8560429e-07 -19.27326 0 Loop time of 6.74783 on 1 procs for 1072 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2729567887 -19.2732601948 -19.2732601948 Force two-norm initial, final = 0.0937253 1.41659e-08 Force max component initial, final = 0.0863294 2.67266e-09 Final line search alpha, max atom move = 0.5 1.33633e-09 Iterations, force evaluations = 1072 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5164 | 6.5164 | 6.5164 | 0.0 | 96.57 Neigh | 0.02413 | 0.02413 | 0.02413 | 0.0 | 0.36 Comm | 0.0532 | 0.0532 | 0.0532 | 0.0 | 0.79 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.0011978 | 0.0011978 | 0.0011978 | 0.0 | 0.02 Other | | 0.1527 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43698 ave 43698 max 43698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43698 Ave neighs/atom = 376.707 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803763 -19.280132 -19.280132 -8.2825977 5.8213455 -7.6585115 -23.010627 -19.280132 0 803800 -19.280499 -19.280499 0.42092604 0.21750402 0.013106388 1.0321677 -19.280499 0 803900 -19.280526 -19.280526 -0.32183735 -0.84714129 -0.076953379 -0.041417376 -19.280526 0 804000 -19.280526 -19.280526 0.011428345 0.0093336717 0.0040918443 0.020859518 -19.280526 0 804100 -19.280526 -19.280526 0.034386263 0.023703812 0.044172393 0.035282586 -19.280526 0 804200 -19.280526 -19.280526 -0.0013539897 -0.00070041722 -0.0051459519 0.0017843999 -19.280526 0 804300 -19.280526 -19.280526 -0.0022876113 -0.001511442 -0.0028518441 -0.0024995478 -19.280526 0 804400 -19.280526 -19.280526 -5.4759252e-05 0.00014382477 0.00013077019 -0.00043887271 -19.280526 0 804430 -19.280526 -19.280526 -0.00013906458 -4.3678871e-05 -0.00018389551 -0.00018961935 -19.280526 0 Loop time of 4.16982 on 1 procs for 667 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.280132469 -19.2805260266 -19.2805260266 Force two-norm initial, final = 0.106446 1.13881e-06 Force max component initial, final = 0.0967202 7.97063e-07 Final line search alpha, max atom move = 1 7.97063e-07 Iterations, force evaluations = 667 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0111 | 4.0111 | 4.0111 | 0.0 | 96.19 Neigh | 0.029372 | 0.029372 | 0.029372 | 0.0 | 0.70 Comm | 0.03389 | 0.03389 | 0.03389 | 0.0 | 0.81 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.02 Other | | 0.09456 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43576 ave 43576 max 43576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43576 Ave neighs/atom = 375.655 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804430 -19.287593 -19.287593 -8.3874305 7.1696692 -8.9147708 -23.41719 -19.287593 0 804500 -19.287998 -19.287998 -0.57757342 -0.38376979 -0.36732812 -0.98162235 -19.287998 0 804600 -19.288005 -19.288005 -0.15605943 -0.027579897 -0.3564828 -0.084115601 -19.288005 0 804700 -19.288006 -19.288006 0.076879618 0.17356877 0.0031355175 0.053934561 -19.288006 0 804800 -19.288007 -19.288007 -0.036823705 -0.040739165 -0.041180548 -0.028551402 -19.288007 0 804900 -19.288007 -19.288007 0.025629837 0.036322245 0.050182504 -0.0096152403 -19.288007 0 805000 -19.288007 -19.288007 0.012946808 0.019516775 0.018475905 0.00084774413 -19.288007 0 805100 -19.288007 -19.288007 0.0017939861 0.0019375659 0.0021587195 0.001285673 -19.288007 0 805200 -19.288007 -19.288007 0.00036848923 0.00057831857 -0.00036909709 0.00089624621 -19.288007 0 805300 -19.288007 -19.288007 5.1440003e-06 4.1246557e-06 -0.00011761389 0.00012892124 -19.288007 0 805348 -19.288007 -19.288007 2.3724774e-06 -1.4156712e-06 1.5660811e-05 -7.1277081e-06 -19.288007 0 Loop time of 5.67914 on 1 procs for 918 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2875925441 -19.2880072506 -19.2880072506 Force two-norm initial, final = 0.111143 7.62838e-08 Force max component initial, final = 0.098403 6.57994e-08 Final line search alpha, max atom move = 1 6.57994e-08 Iterations, force evaluations = 918 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4694 | 5.4694 | 5.4694 | 0.0 | 96.31 Neigh | 0.032238 | 0.032238 | 0.032238 | 0.0 | 0.57 Comm | 0.046193 | 0.046193 | 0.046193 | 0.0 | 0.81 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.02 Other | | 0.1301 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43584 ave 43584 max 43584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43584 Ave neighs/atom = 375.724 Neighbor list builds = 37 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805348 -19.294215 -19.294215 -7.4282853 8.3655923 -9.8687179 -20.78173 -19.294215 0 805400 -19.294525 -19.294525 -0.53025305 1.4579803 -1.4855887 -1.5631508 -19.294525 0 805500 -19.294539 -19.294539 -0.2500148 -0.32195311 -0.45802921 0.029937909 -19.294539 0 805600 -19.29454 -19.29454 0.083390042 0.09548173 0.086824772 0.067863623 -19.29454 0 805700 -19.29454 -19.29454 0.0012205951 0.0073288937 0.0027070241 -0.0063741324 -19.29454 0 805800 -19.29454 -19.29454 -0.032445482 -0.072170004 0.002625425 -0.027791865 -19.29454 0 805900 -19.29454 -19.29454 0.0044080112 0.0043347117 0.0051524728 0.003736849 -19.29454 0 806000 -19.29454 -19.29454 -7.8714585e-05 -1.2439852e-05 -0.00012855855 -9.5145352e-05 -19.29454 0 806100 -19.29454 -19.29454 -4.1453958e-06 -3.6892116e-05 8.8091693e-06 1.564676e-05 -19.29454 0 806125 -19.29454 -19.29454 1.8454346e-08 5.1708001e-07 -1.4105125e-06 9.4879549e-07 -19.29454 0 Loop time of 4.93118 on 1 procs for 777 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2942152839 -19.2945403357 -19.2945403357 Force two-norm initial, final = 0.104183 2.32853e-08 Force max component initial, final = 0.0873058 5.92522e-09 Final line search alpha, max atom move = 1 5.92522e-09 Iterations, force evaluations = 777 1551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7508 | 4.7508 | 4.7508 | 0.0 | 96.34 Neigh | 0.025911 | 0.025911 | 0.025911 | 0.0 | 0.53 Comm | 0.039697 | 0.039697 | 0.039697 | 0.0 | 0.81 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.02 Other | | 0.1137 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43600 ave 43600 max 43600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43600 Ave neighs/atom = 375.862 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806125 -19.298399 -19.298399 -4.2949021 9.5885576 -10.129116 -12.344148 -19.298399 0 806200 -19.298523 -19.298523 -0.62881769 0.0045899158 -1.6748365 -0.21620651 -19.298523 0 806300 -19.298529 -19.298529 -0.0066720229 0.087073434 -0.089042964 -0.018046539 -19.298529 0 806400 -19.298529 -19.298529 0.025209717 0.068793522 0.072384247 -0.065548617 -19.298529 0 806500 -19.298529 -19.298529 0.0055324802 0.0047883299 0.0042735688 0.0075355419 -19.298529 0 806600 -19.298529 -19.298529 0.00018294958 -0.00043065359 0.00017399777 0.00080550457 -19.298529 0 806700 -19.298529 -19.298529 1.4993746e-08 -9.8700486e-07 -6.7776864e-07 1.7097547e-06 -19.298529 0 806800 -19.298529 -19.298529 -1.4847681e-07 -1.2238602e-07 -4.7805347e-07 1.5500905e-07 -19.298529 0 806835 -19.298529 -19.298529 9.0428192e-11 -2.3443461e-09 1.5266795e-09 1.0889512e-09 -19.298529 0 Loop time of 4.4438 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2983992979 -19.2985289033 -19.2985289033 Force two-norm initial, final = 0.078921 6.28545e-11 Force max component initial, final = 0.051847 1.47604e-11 Final line search alpha, max atom move = 0.5 7.38018e-12 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2886 | 4.2886 | 4.2886 | 0.0 | 96.51 Neigh | 0.017216 | 0.017216 | 0.017216 | 0.0 | 0.39 Comm | 0.03541 | 0.03541 | 0.03541 | 0.0 | 0.80 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.00 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.02 Other | | 0.1017 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43664 ave 43664 max 43664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43664 Ave neighs/atom = 376.414 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806835 -19.298294 -19.298294 0.44019523 10.359945 -9.697103 0.65774372 -19.298294 0 806900 -19.298303 -19.298303 -0.0057839569 -0.0047210167 -0.0052593246 -0.0073715292 -19.298303 0 807000 -19.298303 -19.298303 0.0020574781 0.0011141625 0.0025422306 0.0025160412 -19.298303 0 807100 -19.298303 -19.298303 2.5236175e-05 2.0062438e-05 -0.00011461699 0.00017026308 -19.298303 0 807200 -19.298303 -19.298303 1.3124134e-07 2.9296022e-08 3.5931582e-07 5.1121739e-09 -19.298303 0 Loop time of 2.24577 on 1 procs for 365 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2982940856 -19.2983031126 -19.2983031126 Force two-norm initial, final = 0.0596583 2.6397e-08 Force max component initial, final = 0.0435075 4.72734e-09 Final line search alpha, max atom move = 0.5 2.36367e-09 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1763 | 2.1763 | 2.1763 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017493 | 0.017493 | 0.017493 | 0.0 | 0.78 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.02 Other | | 0.05145 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43624 ave 43624 max 43624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43624 Ave neighs/atom = 376.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807200 -19.292668 -19.292668 6.8671016 10.339917 -8.2213898 18.482778 -19.292668 0 807300 -19.292897 -19.292897 -0.17092249 -0.1525869 -0.33456643 -0.025614122 -19.292897 0 807400 -19.292898 -19.292898 0.10127762 0.086079471 0.048408746 0.16934463 -19.292898 0 807500 -19.292898 -19.292898 0.026529789 0.078452025 0.039675689 -0.038538346 -19.292898 0 807600 -19.292898 -19.292898 0.012648965 0.0099295242 0.0093230465 0.018694324 -19.292898 0 807700 -19.292898 -19.292898 0.0048688956 0.0037060653 0.018680007 -0.0077793853 -19.292898 0 807800 -19.292898 -19.292898 -0.0065390587 -0.0064731134 -0.00027016629 -0.012873897 -19.292898 0 807900 -19.292898 -19.292898 -0.0031830671 -0.0059366862 -0.0027899203 -0.00082259481 -19.292898 0 808000 -19.292898 -19.292898 0.0012519059 0.00021217957 0.00018449371 0.0033590444 -19.292898 0 808100 -19.292898 -19.292898 -0.00059144034 -0.00052608312 -0.00064030072 -0.00060793719 -19.292898 0 808200 -19.292898 -19.292898 0.0001330754 0.00043212854 0.00029550444 -0.00032840678 -19.292898 0 808257 -19.292898 -19.292898 -4.2924057e-07 1.4080768e-06 -1.8367102e-06 -8.5908827e-07 -19.292898 0 Loop time of 6.56124 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2926676122 -19.2928977836 -19.2928977836 Force two-norm initial, final = 0.0965538 1.57361e-07 Force max component initial, final = 0.0776209 2.70337e-08 Final line search alpha, max atom move = 0.5 1.35168e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.336 | 6.336 | 6.336 | 0.0 | 96.57 Neigh | 0.023168 | 0.023168 | 0.023168 | 0.0 | 0.35 Comm | 0.051723 | 0.051723 | 0.051723 | 0.0 | 0.79 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0011809 | 0.0011809 | 0.0011809 | 0.0 | 0.02 Other | | 0.1489 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43640 ave 43640 max 43640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43640 Ave neighs/atom = 376.207 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808257 -19.281825 -19.281825 12.96048 9.0667555 -6.214754 36.029439 -19.281825 0 808300 -19.282626 -19.282626 4.7359846 4.4622918 7.1610249 2.5846371 -19.282626 0 808400 -19.282665 -19.282665 0.074838329 0.33724218 -0.0016657187 -0.11106148 -19.282665 0 808500 -19.282666 -19.282666 -0.015647118 -0.081738713 0.020698367 0.014098991 -19.282666 0 808600 -19.282667 -19.282667 -0.070517231 -0.061653493 -0.0069286775 -0.14296952 -19.282667 0 808700 -19.282667 -19.282667 -0.00032847113 -0.00038108086 0.0013491099 -0.0019534424 -19.282667 0 808800 -19.282667 -19.282667 -0.00066419559 -8.6992624e-05 0.00064135267 -0.0025469468 -19.282667 0 808900 -19.282667 -19.282667 0.0001035598 0.00092433515 9.7165925e-05 -0.00071082167 -19.282667 0 809000 -19.282667 -19.282667 -1.6328528e-06 2.1377498e-05 -3.9457089e-06 -2.2330347e-05 -19.282667 0 809100 -19.282667 -19.282667 -1.4507104e-05 -1.1674163e-05 -1.1144343e-05 -2.0702806e-05 -19.282667 0 809200 -19.282667 -19.282667 -1.0978335e-06 -2.1582452e-06 4.2446157e-06 -5.379871e-06 -19.282667 0 809208 -19.282667 -19.282667 -3.1901828e-06 6.7378e-07 -2.8027832e-06 -7.4415451e-06 -19.282667 0 Loop time of 5.98615 on 1 procs for 951 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2818253446 -19.2826668489 -19.2826668489 Force two-norm initial, final = 0.160958 3.38688e-08 Force max component initial, final = 0.151339 3.12547e-08 Final line search alpha, max atom move = 1 3.12547e-08 Iterations, force evaluations = 951 1899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7592 | 5.7592 | 5.7592 | 0.0 | 96.21 Neigh | 0.042153 | 0.042153 | 0.042153 | 0.0 | 0.70 Comm | 0.048206 | 0.048206 | 0.048206 | 0.0 | 0.81 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.00 Modify | 0.0010316 | 0.0010316 | 0.0010316 | 0.0 | 0.02 Other | | 0.1353 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43624 ave 43624 max 43624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43624 Ave neighs/atom = 376.069 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809208 -19.267573 -19.267573 17.864201 7.0823525 -3.9947396 50.504991 -19.267573 0 809300 -19.269112 -19.269112 -0.16184329 -0.92503568 0.1999457 0.23956012 -19.269112 0 809400 -19.269128 -19.269128 0.056311502 0.006488852 0.058840683 0.10360497 -19.269128 0 809500 -19.269128 -19.269128 -0.002971833 -0.0451694 0.015440868 0.020813033 -19.269128 0 809600 -19.269128 -19.269128 -0.00270723 -0.0070742724 -0.0081536781 0.0071062607 -19.269128 0 809700 -19.269128 -19.269128 0.00021112618 -0.00023759048 0.0016079136 -0.00073694462 -19.269128 0 809800 -19.269128 -19.269128 -0.0048378967 -0.0081876773 -0.0092365995 0.0029105868 -19.269128 0 809900 -19.269128 -19.269128 -0.00032411773 -0.0012132774 0.0018127903 -0.0015718661 -19.269128 0 810000 -19.269128 -19.269128 4.3181145e-05 -0.00010883038 -4.5286411e-05 0.00028366023 -19.269128 0 810100 -19.269128 -19.269128 -8.2782254e-06 -2.8296666e-06 -6.4863308e-06 -1.5518679e-05 -19.269128 0 810200 -19.269128 -19.269128 1.7620295e-05 8.6351133e-06 2.3224312e-06 4.190334e-05 -19.269128 0 810230 -19.269128 -19.269128 1.5289187e-05 2.597859e-05 1.6464791e-05 3.4241798e-06 -19.269128 0 Loop time of 6.41022 on 1 procs for 1022 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2675728368 -19.2691283578 -19.2691283578 Force two-norm initial, final = 0.218794 1.32658e-07 Force max component initial, final = 0.212216 1.09219e-07 Final line search alpha, max atom move = 1 1.09219e-07 Iterations, force evaluations = 1022 2043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1586 | 6.1586 | 6.1586 | 0.0 | 96.07 Neigh | 0.053034 | 0.053034 | 0.053034 | 0.0 | 0.83 Comm | 0.052233 | 0.052233 | 0.052233 | 0.0 | 0.81 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.001111 | 0.001111 | 0.001111 | 0.0 | 0.02 Other | | 0.145 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43522 ave 43522 max 43522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43522 Ave neighs/atom = 375.19 Neighbor list builds = 55 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810230 -19.252117 -19.252117 20.123445 4.2363866 -2.2821641 58.416113 -19.252117 0 810300 -19.254028 -19.254028 -0.41287583 -0.76345966 -1.0255479 0.55038007 -19.254028 0 810400 -19.254106 -19.254106 -0.31234696 -0.33092164 -0.27621068 -0.32990855 -19.254106 0 810500 -19.254106 -19.254106 0.015004035 0.019216357 0.0075328868 0.01826286 -19.254106 0 810600 -19.254106 -19.254106 -0.002693527 -0.0018443636 -0.00071077175 -0.0055254457 -19.254106 0 810700 -19.254106 -19.254106 0.0010376328 0.0013492547 0.001164851 0.00059879286 -19.254106 0 810800 -19.254106 -19.254106 -1.0585318e-05 -4.9732688e-05 -5.7834015e-05 7.5810749e-05 -19.254106 0 810900 -19.254106 -19.254106 -3.178215e-05 -2.4312056e-05 -5.4037769e-06 -6.5630616e-05 -19.254106 0 810936 -19.254106 -19.254106 -5.1338167e-08 -1.0305717e-07 -4.5473313e-08 -5.4840236e-09 -19.254106 0 Loop time of 4.44516 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2521169891 -19.254106171 -19.254106171 Force two-norm initial, final = 0.250793 4.04734e-08 Force max component initial, final = 0.245578 8.64222e-09 Final line search alpha, max atom move = 0.5 4.32111e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2428 | 4.2428 | 4.2428 | 0.0 | 95.45 Neigh | 0.063382 | 0.063382 | 0.063382 | 0.0 | 1.43 Comm | 0.038023 | 0.038023 | 0.038023 | 0.0 | 0.86 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.02 Other | | 0.1 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 68 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810936 -19.236993 -19.236993 20.387928 1.6284648 -1.0314787 60.566798 -19.236993 0 811000 -19.238977 -19.238977 -0.12178717 -0.45097041 0.54256558 -0.45695666 -19.238977 0 811100 -19.239068 -19.239068 -0.090530032 -0.18537576 -0.1571744 0.070960072 -19.239068 0 811200 -19.23907 -19.23907 0.079002782 0.17968629 0.0099082665 0.047413785 -19.23907 0 811300 -19.239071 -19.239071 0.36538884 -0.12231535 0.9650436 0.25343828 -19.239071 0 811400 -19.239071 -19.239071 -0.0018948367 0.00060050104 -0.0043108491 -0.001974162 -19.239071 0 811500 -19.239071 -19.239071 -0.00023489853 -0.00013974366 -0.00013463209 -0.00043031982 -19.239071 0 811600 -19.239071 -19.239071 -8.7340603e-06 -4.9648872e-05 -3.0990651e-05 5.4437342e-05 -19.239071 0 811700 -19.239071 -19.239071 7.4458514e-06 1.4150048e-05 8.0456113e-06 1.4189505e-07 -19.239071 0 811800 -19.239071 -19.239071 -7.0963443e-08 -3.4340455e-08 -1.1199869e-07 -6.6551182e-08 -19.239071 0 811900 -19.239071 -19.239071 1.342811e-09 1.6868601e-09 1.198004e-09 1.143569e-09 -19.239071 0 811927 -19.239071 -19.239071 9.6161971e-10 1.1048492e-09 6.6226944e-10 1.1177405e-09 -19.239071 0 Loop time of 6.24045 on 1 procs for 991 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2369925267 -19.2390712758 -19.2390712758 Force two-norm initial, final = 0.259309 7.24432e-12 Force max component initial, final = 0.254763 4.70124e-12 Final line search alpha, max atom move = 1 4.70124e-12 Iterations, force evaluations = 991 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9673 | 5.9673 | 5.9673 | 0.0 | 95.62 Neigh | 0.076716 | 0.076716 | 0.076716 | 0.0 | 1.23 Comm | 0.053205 | 0.053205 | 0.053205 | 0.0 | 0.85 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.00 Modify | 0.0010962 | 0.0010962 | 0.0010962 | 0.0 | 0.02 Other | | 0.1419 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 82 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811927 -19.223077 -19.223077 19.338009 -0.39981811 -0.23049032 58.644335 -19.223077 0 812000 -19.224947 -19.224947 -0.19209178 -0.25002312 -0.2591916 -0.06706062 -19.224947 0 812100 -19.224978 -19.224978 0.037114123 -0.080410731 0.045018374 0.14673473 -19.224978 0 812200 -19.224978 -19.224978 0.0360341 -0.050594932 0.11769429 0.041002944 -19.224978 0 812300 -19.22498 -19.22498 0.090830073 0.17753032 0.25347209 -0.1585122 -19.22498 0 812400 -19.22498 -19.22498 0.0048715785 0.01644768 0.00026390631 -0.0020968503 -19.22498 0 812500 -19.22498 -19.22498 0.016406407 0.01183075 -0.010849187 0.048237659 -19.22498 0 812600 -19.22498 -19.22498 0.00086826119 -0.001039652 0.002260395 0.0013840406 -19.22498 0 812700 -19.22498 -19.22498 -0.0046838155 -0.004223323 -0.004047298 -0.0057808256 -19.22498 0 812789 -19.22498 -19.22498 -0.0019000688 -0.0013999827 -0.0018736654 -0.0024265582 -19.22498 0 Loop time of 5.44025 on 1 procs for 862 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2230766647 -19.2249802705 -19.2249802705 Force two-norm initial, final = 0.250945 1.41991e-05 Force max component initial, final = 0.246825 1.02125e-05 Final line search alpha, max atom move = 1 1.02125e-05 Iterations, force evaluations = 862 1723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2048 | 5.2048 | 5.2048 | 0.0 | 95.67 Neigh | 0.063753 | 0.063753 | 0.063753 | 0.0 | 1.17 Comm | 0.046299 | 0.046299 | 0.046299 | 0.0 | 0.85 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.02 Other | | 0.1243 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 73 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812789 -19.210707 -19.210707 17.479328 -1.3538863 0.049960655 53.74191 -19.210707 0 812800 -19.211913 -19.211913 -21.946307 -31.822375 -32.338957 -1.6775894 -19.211913 0 812900 -19.212285 -19.212285 -0.58344787 -1.1332592 -0.28482497 -0.33225941 -19.212285 0 813000 -19.212291 -19.212291 -0.21167653 -0.016620125 -0.18828425 -0.43012522 -19.212291 0 813100 -19.212294 -19.212294 0.16098138 -0.14089664 0.38640385 0.23743694 -19.212294 0 813200 -19.212307 -19.212307 0.06015597 -0.018988312 0.027130321 0.1723259 -19.212307 0 813300 -19.212307 -19.212307 -0.0030835327 -0.001966595 -0.0029821661 -0.0043018371 -19.212307 0 813400 -19.212307 -19.212307 0.00087268759 0.00136548 0.0010984179 0.00015416485 -19.212307 0 813495 -19.212307 -19.212307 -3.6215309e-07 -1.4863242e-06 6.8011183e-07 -2.802469e-07 -19.212307 0 Loop time of 4.38508 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2107072591 -19.2123069591 -19.2123069591 Force two-norm initial, final = 0.230069 2.59356e-07 Force max component initial, final = 0.226324 5.78407e-08 Final line search alpha, max atom move = 0.5 2.89203e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.196 | 4.196 | 4.196 | 0.0 | 95.69 Neigh | 0.050303 | 0.050303 | 0.050303 | 0.0 | 1.15 Comm | 0.037327 | 0.037327 | 0.037327 | 0.0 | 0.85 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.00 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.02 Other | | 0.1005 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 56 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813495 -19.210342 -19.210342 2.5605032 0.75909333 -0.76567312 7.6880895 -19.210342 0 813500 -19.210364 -19.210364 -6.9343824 -6.2798902 -6.713319 -7.8099381 -19.210364 0 813600 -19.210376 -19.210376 -0.019141909 -0.27644116 -0.050413744 0.26942918 -19.210376 0 813700 -19.210378 -19.210378 0.075341346 -0.064140613 0.41261848 -0.12245383 -19.210378 0 813800 -19.210378 -19.210378 0.067633126 0.15819038 0.10121667 -0.056507676 -19.210378 0 813900 -19.210378 -19.210378 0.0098142828 0.0059857742 0.014734608 0.0087224665 -19.210378 0 814000 -19.210378 -19.210378 -0.0021513691 -0.00073353384 -0.0037295158 -0.0019910578 -19.210378 0 814100 -19.210378 -19.210378 -0.002282596 -0.00075174193 -0.0036684737 -0.0024275723 -19.210378 0 814200 -19.210378 -19.210378 -1.5222351e-05 -1.7140082e-05 -1.8105055e-05 -1.0421916e-05 -19.210378 0 814300 -19.210378 -19.210378 -0.00046220901 -0.00059056328 0.0010003078 -0.0017963716 -19.210378 0 814400 -19.210378 -19.210378 -4.333629e-05 -9.8432872e-05 -6.8814644e-06 -2.4694533e-05 -19.210378 0 814481 -19.210378 -19.210378 0.00010223769 -0.00014915939 0.0002208705 0.00023500197 -19.210378 0 Loop time of 6.18658 on 1 procs for 986 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2103419389 -19.2103783516 -19.2103783516 Force two-norm initial, final = 0.0332147 1.55584e-06 Force max component initial, final = 0.0323951 9.90222e-07 Final line search alpha, max atom move = 1 9.90222e-07 Iterations, force evaluations = 986 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9884 | 5.9884 | 5.9884 | 0.0 | 96.80 Neigh | 0.0070717 | 0.0070717 | 0.0070717 | 0.0 | 0.11 Comm | 0.048128 | 0.048128 | 0.048128 | 0.0 | 0.78 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.00 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.02 Other | | 0.1416 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814481 -19.198087 -19.198087 15.410477 -1.8257413 0.08075817 47.976414 -19.198087 0 814500 -19.199161 -19.199161 0.34516292 0.31299371 0.13956543 0.58292963 -19.199161 0 814600 -19.199344 -19.199344 0.001371384 0.30137643 -0.95066483 0.65340255 -19.199344 0 814700 -19.199352 -19.199352 -0.25757426 -0.20566073 -0.30231621 -0.26474582 -19.199352 0 814800 -19.199353 -19.199353 0.0084747451 -0.086515063 -0.061898318 0.17383762 -19.199353 0 814900 -19.199353 -19.199353 -0.027141455 -0.019106852 -0.051260894 -0.011056621 -19.199353 0 815000 -19.199353 -19.199353 -0.024979793 -5.6284427e-05 -0.03202018 -0.042862915 -19.199353 0 815100 -19.199353 -19.199353 -0.00098021024 0.0045024547 0.0071832559 -0.014626341 -19.199353 0 815200 -19.199353 -19.199353 -0.00013003941 0.0023671999 -0.0017238819 -0.0010334363 -19.199353 0 815300 -19.199353 -19.199353 5.8524586e-05 -0.0016398284 0.00028607508 0.001529327 -19.199353 0 815400 -19.199353 -19.199353 -0.00024061935 -0.00022653057 -0.00027086983 -0.00022445767 -19.199353 0 815441 -19.199353 -19.199353 -6.3883734e-05 9.3626925e-05 -1.1043066e-05 -0.00027423506 -19.199353 0 Loop time of 5.95579 on 1 procs for 960 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1980872664 -19.1993528885 -19.1993528885 Force two-norm initial, final = 0.205476 1.23607e-06 Force max component initial, final = 0.202175 1.15563e-06 Final line search alpha, max atom move = 1 1.15563e-06 Iterations, force evaluations = 960 1917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7003 | 5.7003 | 5.7003 | 0.0 | 95.71 Neigh | 0.067482 | 0.067482 | 0.067482 | 0.0 | 1.13 Comm | 0.050539 | 0.050539 | 0.050539 | 0.0 | 0.85 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.0010684 | 0.0010684 | 0.0010684 | 0.0 | 0.02 Other | | 0.1362 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815441 -19.189079 -19.189079 12.984429 -2.2810334 0.25327854 40.981043 -19.189079 0 815500 -19.189981 -19.189981 -0.49257851 -0.76667171 -0.032841882 -0.67822195 -19.189981 0 815600 -19.190013 -19.190013 -0.083053895 -0.064164412 -0.0084400315 -0.17655724 -19.190013 0 815700 -19.190013 -19.190013 -0.0022583603 -0.0085582106 -0.00085471167 0.0026378414 -19.190013 0 815800 -19.190013 -19.190013 -0.038716481 -0.045393118 0.0074321749 -0.078188501 -19.190013 0 815900 -19.190013 -19.190013 0.029688274 0.031508644 0.016832475 0.040723703 -19.190013 0 816000 -19.190013 -19.190013 -0.00012009889 -0.002415834 0.0073616984 -0.0053061611 -19.190013 0 816100 -19.190013 -19.190013 0.00064484969 -0.0071924362 0.0013836071 0.0077433781 -19.190013 0 816200 -19.190013 -19.190013 -0.00011708205 -0.0031226266 -0.0034353068 0.0062066872 -19.190013 0 816300 -19.190013 -19.190013 -0.00078233735 -0.0015899188 -0.001666955 0.00090986179 -19.190013 0 816400 -19.190013 -19.190013 -0.0014779532 -0.002312501 -0.0024206574 0.00029929869 -19.190013 0 816500 -19.190013 -19.190013 7.6278593e-06 -7.4256897e-05 -0.00018985709 0.00028699757 -19.190013 0 816600 -19.190013 -19.190013 4.6113457e-06 -0.00025378437 -0.00012217397 0.00038979238 -19.190013 0 816700 -19.190013 -19.190013 -7.0210532e-06 -7.1746914e-08 -1.5286258e-05 -5.705155e-06 -19.190013 0 816800 -19.190013 -19.190013 1.6344444e-08 6.0332071e-07 -5.538639e-07 -4.2347721e-10 -19.190013 0 816847 -19.190013 -19.190013 3.1009167e-08 3.910021e-08 3.7173973e-08 1.6753317e-08 -19.190013 0 Loop time of 8.70489 on 1 procs for 1406 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1890789817 -19.1900130191 -19.1900130191 Force two-norm initial, final = 0.175697 4.43502e-10 Force max component initial, final = 0.172785 1.64938e-10 Final line search alpha, max atom move = 0.5 8.24688e-11 Iterations, force evaluations = 1406 2810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3919 | 8.3919 | 8.3919 | 0.0 | 96.40 Neigh | 0.045285 | 0.045285 | 0.045285 | 0.0 | 0.52 Comm | 0.069429 | 0.069429 | 0.069429 | 0.0 | 0.80 Output | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.01 Modify | 0.0015063 | 0.0015063 | 0.0015063 | 0.0 | 0.02 Other | | 0.1963 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816847 -19.181649 -19.181649 10.619041 -2.4422455 0.26527888 34.034088 -19.181649 0 816900 -19.18226 -19.18226 -1.4938819 3.4552488 -3.1078234 -4.8290712 -19.18226 0 817000 -19.182299 -19.182299 0.033200903 0.069354095 -0.028302937 0.05855155 -19.182299 0 817100 -19.1823 -19.1823 0.007180322 0.030945491 -0.013399389 0.0039948641 -19.1823 0 817200 -19.1823 -19.1823 0.010212295 0.12822186 -0.041846986 -0.055737987 -19.1823 0 817300 -19.1823 -19.1823 -0.0039521481 -0.0039853574 -0.0044809481 -0.0033901388 -19.1823 0 817400 -19.1823 -19.1823 3.639561e-05 -2.9592475e-05 -0.00033370339 0.00047248269 -19.1823 0 817500 -19.1823 -19.1823 0.00018752473 0.00021825833 0.00024231925 0.00010199662 -19.1823 0 817568 -19.1823 -19.1823 2.7973753e-09 5.7694671e-07 3.4326041e-07 -9.1181499e-07 -19.1823 0 Loop time of 4.42251 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1816487453 -19.1823003864 -19.1823003864 Force two-norm initial, final = 0.146082 7.02101e-09 Force max component initial, final = 0.143559 3.84614e-09 Final line search alpha, max atom move = 0.5 1.92307e-09 Iterations, force evaluations = 721 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2475 | 4.2475 | 4.2475 | 0.0 | 96.04 Neigh | 0.03692 | 0.03692 | 0.03692 | 0.0 | 0.83 Comm | 0.036374 | 0.036374 | 0.036374 | 0.0 | 0.82 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.00 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.02 Other | | 0.1007 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817568 -19.175718 -19.175718 8.4666573 -2.0497967 0.17100617 27.278763 -19.175718 0 817600 -19.176101 -19.176101 -0.34330884 -0.053044138 -0.63485703 -0.34202535 -19.176101 0 817700 -19.176138 -19.176138 0.072369891 -0.25055132 -0.18894833 0.65660932 -19.176138 0 817800 -19.17614 -19.17614 0.10747641 -0.085754231 0.17392738 0.23425609 -19.17614 0 817900 -19.176141 -19.176141 -0.0082137305 0.18341029 0.0075697465 -0.21562123 -19.176141 0 818000 -19.176142 -19.176142 -0.023395914 -0.030063696 -0.016549035 -0.023575012 -19.176142 0 818100 -19.176142 -19.176142 -0.016370701 -0.063185198 0.0099555248 0.004117569 -19.176142 0 818200 -19.176142 -19.176142 -0.0020318122 0.0094870887 4.9114158e-06 -0.015587437 -19.176142 0 818300 -19.176142 -19.176142 -0.00096855145 -0.00065132698 0.00042770699 -0.0026820344 -19.176142 0 818400 -19.176142 -19.176142 -0.00039183888 -0.00018784356 -0.00013476352 -0.00085290958 -19.176142 0 818500 -19.176142 -19.176142 -0.00025232625 -0.00010387141 -0.00023417168 -0.00041893566 -19.176142 0 818502 -19.176142 -19.176142 0.00011544233 5.8397574e-05 0.00010831898 0.00017961042 -19.176142 0 Loop time of 5.84476 on 1 procs for 934 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1757183742 -19.1761423173 -19.1761423173 Force two-norm initial, final = 0.117127 9.42005e-07 Force max component initial, final = 0.115109 7.57907e-07 Final line search alpha, max atom move = 1 7.57907e-07 Iterations, force evaluations = 934 1867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6357 | 5.6357 | 5.6357 | 0.0 | 96.42 Neigh | 0.02826 | 0.02826 | 0.02826 | 0.0 | 0.48 Comm | 0.046681 | 0.046681 | 0.046681 | 0.0 | 0.80 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.02 Other | | 0.1329 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818502 -19.17121 -19.17121 6.2795594 -1.9579846 0.18223474 20.614428 -19.17121 0 818600 -19.171457 -19.171457 0.014264653 0.034302977 0.042024767 -0.033533784 -19.171457 0 818700 -19.171458 -19.171458 -0.063953542 -0.11827558 0.090458593 -0.16404364 -19.171458 0 818800 -19.171458 -19.171458 -0.028907775 -0.034261294 -0.00037506632 -0.052086966 -19.171458 0 818900 -19.171458 -19.171458 -0.0072995598 -0.0034111018 -0.0094443049 -0.0090432727 -19.171458 0 819000 -19.171458 -19.171458 -0.00026766153 -0.00066127319 -0.00041245614 0.00027074472 -19.171458 0 819100 -19.171458 -19.171458 -0.0012706168 -0.00038728541 -0.0017902103 -0.0016343546 -19.171458 0 819200 -19.171458 -19.171458 -3.2110171e-06 -9.6949774e-06 1.274574e-05 -1.2683814e-05 -19.171458 0 819213 -19.171458 -19.171458 -3.7733759e-08 -1.1675997e-06 2.765995e-06 -1.7115966e-06 -19.171458 0 Loop time of 4.41283 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1712100741 -19.1714581641 -19.1714581641 Force two-norm initial, final = 0.0886788 3.50253e-08 Force max component initial, final = 0.0870141 1.16779e-08 Final line search alpha, max atom move = 0.5 5.83894e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2521 | 4.2521 | 4.2521 | 0.0 | 96.36 Neigh | 0.023971 | 0.023971 | 0.023971 | 0.0 | 0.54 Comm | 0.035366 | 0.035366 | 0.035366 | 0.0 | 0.80 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.00 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.02 Other | | 0.1004 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819213 -19.168061 -19.168061 4.4224473 -1.3070633 0.20540467 14.369 -19.168061 0 819300 -19.168181 -19.168181 0.35189969 0.39078776 -0.15850492 0.82341622 -19.168181 0 819400 -19.168183 -19.168183 -0.18791677 -0.18285449 -0.27235473 -0.1085411 -19.168183 0 819500 -19.168184 -19.168184 0.027777539 0.012897798 0.14008705 -0.069652232 -19.168184 0 819600 -19.168184 -19.168184 0.012546133 0.0094463579 0.073841424 -0.045649382 -19.168184 0 819700 -19.168184 -19.168184 -0.0010149894 0.0075848871 0.0015169599 -0.012146815 -19.168184 0 819800 -19.168184 -19.168184 -0.02158152 -0.013416511 -0.030382013 -0.020946037 -19.168184 0 819900 -19.168184 -19.168184 -0.00035110607 -0.0095669583 -0.01260561 0.02111925 -19.168184 0 819975 -19.168184 -19.168184 0.00017980314 -0.0002372387 -0.00049343907 0.0012700872 -19.168184 0 Loop time of 4.78575 on 1 procs for 762 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1680612609 -19.1681839206 -19.1681839206 Force two-norm initial, final = 0.061799 6.00577e-06 Force max component initial, final = 0.0606666 5.3624e-06 Final line search alpha, max atom move = 1 5.3624e-06 Iterations, force evaluations = 762 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6225 | 4.6225 | 4.6225 | 0.0 | 96.59 Neigh | 0.013867 | 0.013867 | 0.013867 | 0.0 | 0.29 Comm | 0.038059 | 0.038059 | 0.038059 | 0.0 | 0.80 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.02 Other | | 0.1104 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819975 -19.166227 -19.166227 2.471103 -0.87238655 0.038724139 8.2469715 -19.166227 0 820000 -19.166265 -19.166265 0.40184185 1.7666352 -0.17490427 -0.3862054 -19.166265 0 820100 -19.166269 -19.166269 -0.0076126008 -0.029714495 0.051205498 -0.044328806 -19.166269 0 820200 -19.166269 -19.166269 -0.00079131702 -0.0048243093 0.0083298482 -0.0058794899 -19.166269 0 820300 -19.166269 -19.166269 0.0019057767 -0.001210483 0.0042280158 0.0026997973 -19.166269 0 820400 -19.166269 -19.166269 0.0023047582 0.0033237121 -0.0013310396 0.0049216021 -19.166269 0 820500 -19.166269 -19.166269 0.0046936791 0.0078472391 0.0028825641 0.0033512341 -19.166269 0 820600 -19.166269 -19.166269 0.00029122831 0.00086102348 0.0001853443 -0.00017268286 -19.166269 0 820700 -19.166269 -19.166269 -0.00057134261 -0.0044188738 -0.0010236385 0.0037284845 -19.166269 0 820767 -19.166269 -19.166269 0.00069366013 0.00079531128 0.00071751365 0.00056815545 -19.166269 0 Loop time of 4.92164 on 1 procs for 792 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1662272438 -19.166268746 -19.166268746 Force two-norm initial, final = 0.0355268 5.16349e-06 Force max component initial, final = 0.0348252 3.35879e-06 Final line search alpha, max atom move = 1 3.35879e-06 Iterations, force evaluations = 792 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7601 | 4.7601 | 4.7601 | 0.0 | 96.72 Neigh | 0.0089724 | 0.0089724 | 0.0089724 | 0.0 | 0.18 Comm | 0.038716 | 0.038716 | 0.038716 | 0.0 | 0.79 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.02 Other | | 0.1128 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820767 -19.165689 -19.165689 0.8134267 -0.063614884 0.0331822 2.4707128 -19.165689 0 820800 -19.165693 -19.165693 -0.012234122 -0.012117186 -0.013211666 -0.011373514 -19.165693 0 820900 -19.165693 -19.165693 -0.0024882504 -0.0032510445 -0.0038561498 -0.00035755705 -19.165693 0 820953 -19.165693 -19.165693 0.00073882901 -0.00050792338 0.001350331 0.0013740794 -19.165693 0 Loop time of 1.15619 on 1 procs for 186 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1656890054 -19.1656928842 -19.1656928842 Force two-norm initial, final = 0.0105951 8.70004e-06 Force max component initial, final = 0.0104343 5.80304e-06 Final line search alpha, max atom move = 1 5.80304e-06 Iterations, force evaluations = 186 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1171 | 1.1171 | 1.1171 | 0.0 | 96.62 Neigh | 0.0032194 | 0.0032194 | 0.0032194 | 0.0 | 0.28 Comm | 0.0092893 | 0.0092893 | 0.0092893 | 0.0 | 0.80 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Other | | 0.02638 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820953 -19.16643 -19.16643 -0.89709727 0.34407915 -0.038560859 -2.9968101 -19.16643 0 821000 -19.166436 -19.166436 0.12855382 -0.20129358 0.29082935 0.29612569 -19.166436 0 821100 -19.166436 -19.166436 0.015056898 0.010841166 -0.0086861646 0.043015693 -19.166436 0 821200 -19.166436 -19.166436 0.017000405 0.042002198 0.018384694 -0.0093856779 -19.166436 0 821300 -19.166436 -19.166436 0.012331862 0.015641866 0.012086373 0.0092673463 -19.166436 0 821400 -19.166436 -19.166436 -0.00017576029 -6.9088917e-05 -7.4452136e-05 -0.00038373982 -19.166436 0 821500 -19.166436 -19.166436 -6.0367827e-05 -0.00011764098 -0.00013283027 6.9367768e-05 -19.166436 0 821567 -19.166436 -19.166436 -0.00013957179 -0.00028740327 -0.00034489281 0.00021358069 -19.166436 0 Loop time of 3.80664 on 1 procs for 614 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1664297615 -19.1664356983 -19.1664356983 Force two-norm initial, final = 0.0129357 2.15805e-06 Force max component initial, final = 0.0126566 1.45655e-06 Final line search alpha, max atom move = 1 1.45655e-06 Iterations, force evaluations = 614 1227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6864 | 3.6864 | 3.6864 | 0.0 | 96.84 Neigh | 0.001781 | 0.001781 | 0.001781 | 0.0 | 0.05 Comm | 0.029782 | 0.029782 | 0.029782 | 0.0 | 0.78 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.00 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.02 Other | | 0.0879 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821567 -19.168456 -19.168456 -2.6818191 0.76852098 -0.10311441 -8.7108638 -19.168456 0 821600 -19.1685 -19.1685 0.068037047 0.16011044 0.55694001 -0.51293931 -19.1685 0 821700 -19.168504 -19.168504 0.020956967 -0.013915352 0.080017383 -0.0032311302 -19.168504 0 821800 -19.168504 -19.168504 0.0055725938 0.0018716218 0.012201165 0.002644995 -19.168504 0 821900 -19.168504 -19.168504 -0.0013873048 0.0088164476 -0.0064360176 -0.0065423443 -19.168504 0 822000 -19.168504 -19.168504 0.00041643486 0.001705289 0.0011437589 -0.0015997433 -19.168504 0 822100 -19.168504 -19.168504 0.0014937357 0.001782639 0.0021199959 0.00057857216 -19.168504 0 822200 -19.168504 -19.168504 0.0011058691 0.0011010405 0.00090877299 0.0013077939 -19.168504 0 822300 -19.168504 -19.168504 3.1377992e-05 3.8624488e-05 2.5475322e-05 3.0034166e-05 -19.168504 0 822400 -19.168504 -19.168504 4.8753471e-06 1.3986095e-05 6.3936902e-06 -5.7537441e-06 -19.168504 0 822500 -19.168504 -19.168504 -6.398944e-08 -4.0937335e-08 2.0623543e-07 -3.5726642e-07 -19.168504 0 822594 -19.168504 -19.168504 8.4995267e-09 8.8041179e-09 1.7030352e-08 -3.3589034e-10 -19.168504 0 Loop time of 6.52055 on 1 procs for 1027 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1684563696 -19.168504083 -19.168504083 Force two-norm initial, final = 0.0374509 8.10358e-11 Force max component initial, final = 0.0367876 7.19152e-11 Final line search alpha, max atom move = 1 7.19152e-11 Iterations, force evaluations = 1027 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3117 | 6.3117 | 6.3117 | 0.0 | 96.80 Neigh | 0.0091488 | 0.0091488 | 0.0091488 | 0.0 | 0.14 Comm | 0.049872 | 0.049872 | 0.049872 | 0.0 | 0.76 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.001122 | 0.001122 | 0.001122 | 0.0 | 0.02 Other | | 0.1484 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822594 -19.1718 -19.1718 -4.4095628 1.0936396 -0.15873397 -14.163594 -19.1718 0 822600 -19.171885 -19.171885 0.66467161 1.2140509 0.91981545 -0.13985153 -19.171885 0 822700 -19.171927 -19.171927 -0.15786613 0.054709219 -0.45894519 -0.069362409 -19.171927 0 822800 -19.171928 -19.171928 0.13681875 0.211657 0.13239563 0.06640363 -19.171928 0 822900 -19.171928 -19.171928 0.042172491 -0.054707808 0.23116409 -0.049938809 -19.171928 0 823000 -19.171929 -19.171929 0.022323736 0.046793937 0.016268981 0.0039082901 -19.171929 0 823100 -19.171929 -19.171929 -0.0036073984 -0.0032342454 -0.0051771751 -0.0024107748 -19.171929 0 823200 -19.171929 -19.171929 -0.0010111228 0.0013058831 -0.00025205961 -0.0040871918 -19.171929 0 823300 -19.171929 -19.171929 0.00099938197 0.00097278396 0.00097090017 0.0010544618 -19.171929 0 823323 -19.171929 -19.171929 1.0781532e-06 -9.7965179e-07 -1.0847031e-06 5.2988144e-06 -19.171929 0 Loop time of 4.56427 on 1 procs for 729 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.171800421 -19.1719291185 -19.1719291185 Force two-norm initial, final = 0.0608384 3.60675e-07 Force max component initial, final = 0.0598089 7.4472e-08 Final line search alpha, max atom move = 0.5 3.7236e-08 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4052 | 4.4052 | 4.4052 | 0.0 | 96.51 Neigh | 0.017874 | 0.017874 | 0.017874 | 0.0 | 0.39 Comm | 0.036064 | 0.036064 | 0.036064 | 0.0 | 0.79 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.02 Other | | 0.1041 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823323 -19.17652 -19.17652 -5.9511516 1.6928886 -0.18905181 -19.357292 -19.17652 0 823400 -19.176763 -19.176763 0.20268117 -0.26746114 -0.191748 1.0672527 -19.176763 0 823500 -19.176767 -19.176767 0.031774588 0.04182542 0.089784406 -0.036286061 -19.176767 0 823600 -19.176768 -19.176768 -0.020336593 0.26698504 -0.19903093 -0.12896389 -19.176768 0 823700 -19.176768 -19.176768 -0.011232445 -0.011283572 -0.010502904 -0.011910859 -19.176768 0 823800 -19.176768 -19.176768 0.0037624889 0.0014087363 0.0033831202 0.0064956101 -19.176768 0 823900 -19.176768 -19.176768 -0.00019993564 -0.0062164212 6.6028382e-05 0.0055505859 -19.176768 0 824000 -19.176768 -19.176768 -0.0043389281 -0.0059044681 -0.005458225 -0.0016540914 -19.176768 0 824100 -19.176768 -19.176768 0.00010536284 0.00014133629 0.00012292326 5.182896e-05 -19.176768 0 824200 -19.176768 -19.176768 2.6610609e-05 0.00016463105 -5.1871697e-06 -7.9612057e-05 -19.176768 0 824300 -19.176768 -19.176768 -3.1688566e-08 3.1266179e-07 -5.0991114e-08 -3.5673637e-07 -19.176768 0 824400 -19.176768 -19.176768 -6.7429959e-08 -2.5307945e-08 -1.1303072e-07 -6.3951209e-08 -19.176768 0 824472 -19.176768 -19.176768 1.5663629e-08 6.6945832e-08 -2.3605181e-08 3.6502344e-09 -19.176768 0 Loop time of 7.31385 on 1 procs for 1149 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1765203566 -19.1767683828 -19.1767683828 Force two-norm initial, final = 0.0832264 3.21692e-10 Force max component initial, final = 0.0817256 2.82566e-10 Final line search alpha, max atom move = 1 2.82566e-10 Iterations, force evaluations = 1149 2295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0639 | 7.0639 | 7.0639 | 0.0 | 96.58 Neigh | 0.025269 | 0.025269 | 0.025269 | 0.0 | 0.35 Comm | 0.057003 | 0.057003 | 0.057003 | 0.0 | 0.78 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.0012643 | 0.0012643 | 0.0012643 | 0.0 | 0.02 Other | | 0.1661 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824472 -19.18268 -19.18268 -7.7953395 1.7325567 -0.29487178 -24.823703 -19.18268 0 824500 -19.183035 -19.183035 -1.9760662 -2.7831062 1.1878791 -4.3329716 -19.183035 0 824600 -19.183092 -19.183092 0.0021541609 0.038823514 -0.0087921801 -0.023568851 -19.183092 0 824700 -19.183092 -19.183092 0.02986317 0.072352687 0.050669886 -0.033433064 -19.183092 0 824800 -19.183092 -19.183092 -0.025897334 -0.076991056 -0.05102098 0.050320034 -19.183092 0 824900 -19.183092 -19.183092 0.027074454 0.015706388 0.046194164 0.019322811 -19.183092 0 825000 -19.183092 -19.183092 -0.00035298242 0.0093594477 -0.017810718 0.007392323 -19.183092 0 825100 -19.183092 -19.183092 -0.0092399731 -0.015467141 -0.00027789752 -0.011974881 -19.183092 0 825200 -19.183092 -19.183092 0.00072205267 0.00093561037 -0.0025725552 0.0038031028 -19.183092 0 825300 -19.183092 -19.183092 -0.0068388261 -0.010100634 -0.0036213751 -0.0067944688 -19.183092 0 825400 -19.183092 -19.183092 -0.00069878389 -0.0025156688 0.0013820934 -0.0009627763 -19.183092 0 825500 -19.183092 -19.183092 0.00085386724 0.0008210745 0.0021718809 -0.00043135364 -19.183092 0 825600 -19.183092 -19.183092 5.6435824e-05 4.7732027e-05 8.9244191e-05 3.2331256e-05 -19.183092 0 825700 -19.183092 -19.183092 3.7281006e-07 7.0762906e-06 -7.176906e-07 -5.2401698e-06 -19.183092 0 825800 -19.183092 -19.183092 -1.1793233e-07 -1.2264085e-07 -1.0502007e-07 -1.2613605e-07 -19.183092 0 825883 -19.183092 -19.183092 1.1369903e-10 6.6318237e-09 6.4798686e-09 -1.2770595e-08 -19.183092 0 Loop time of 8.73445 on 1 procs for 1411 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1826799023 -19.1830920287 -19.1830920287 Force two-norm initial, final = 0.106557 1.30369e-10 Force max component initial, final = 0.104779 5.39032e-11 Final line search alpha, max atom move = 0.5 2.69516e-11 Iterations, force evaluations = 1411 2818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4253 | 8.4253 | 8.4253 | 0.0 | 96.46 Neigh | 0.039161 | 0.039161 | 0.039161 | 0.0 | 0.45 Comm | 0.069363 | 0.069363 | 0.069363 | 0.0 | 0.79 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.001555 | 0.001555 | 0.001555 | 0.0 | 0.02 Other | | 0.1987 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825883 -19.190357 -19.190357 -9.4621757 1.883513 -0.25322282 -30.016817 -19.190357 0 825900 -19.190853 -19.190853 4.2191418 7.7758071 6.3132874 -1.4316691 -19.190853 0 826000 -19.190971 -19.190971 -0.1068413 -0.34301849 0.080873885 -0.058379291 -19.190971 0 826100 -19.190973 -19.190973 -0.022836862 -0.022940236 0.12183773 -0.16740808 -19.190973 0 826200 -19.190973 -19.190973 -0.058037761 0.012819767 -0.11947208 -0.067460969 -19.190973 0 826300 -19.190973 -19.190973 0.035228003 0.042508255 0.040339032 0.022836722 -19.190973 0 826400 -19.190973 -19.190973 0.0015602488 0.0065167274 0.0035319358 -0.0053679168 -19.190973 0 826500 -19.190973 -19.190973 -0.0010684529 0.00016095915 -0.001002777 -0.0023635408 -19.190973 0 826596 -19.190973 -19.190973 2.0059144e-06 1.9948613e-05 2.1717537e-05 -3.5648406e-05 -19.190973 0 Loop time of 4.463 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1903570747 -19.1909733537 -19.1909733537 Force two-norm initial, final = 0.128774 4.33964e-07 Force max component initial, final = 0.126657 1.5042e-07 Final line search alpha, max atom move = 0.5 7.52098e-08 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2758 | 4.2758 | 4.2758 | 0.0 | 95.80 Neigh | 0.046672 | 0.046672 | 0.046672 | 0.0 | 1.05 Comm | 0.037709 | 0.037709 | 0.037709 | 0.0 | 0.84 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.00 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.02 Other | | 0.1019 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 53 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826596 -19.19963 -19.19963 -11.167216 1.7992555 -0.22973098 -35.071172 -19.19963 0 826600 -19.199891 -19.199891 4.2951535 19.556832 28.980389 -35.651761 -19.199891 0 826700 -19.200477 -19.200477 -0.26452131 -0.34453254 0.096652873 -0.54568427 -19.200477 0 826800 -19.200486 -19.200486 0.003396675 -0.05586269 0.073250696 -0.0071979808 -19.200486 0 826900 -19.200488 -19.200488 0.12380334 -0.25254303 0.40843828 0.21551477 -19.200488 0 827000 -19.200491 -19.200491 -0.006291055 -0.0088447742 -0.00056491515 -0.0094634757 -19.200491 0 827100 -19.200491 -19.200491 -0.0080443677 -0.036082319 0.0051264268 0.0068227893 -19.200491 0 827200 -19.200491 -19.200491 -0.00033119381 -4.1751844e-05 -0.0010191782 6.7348586e-05 -19.200491 0 827300 -19.200491 -19.200491 -5.7506714e-05 -0.0015782436 2.9190317e-05 0.0013765331 -19.200491 0 827302 -19.200491 -19.200491 -2.9625405e-07 2.9620033e-06 -9.811149e-07 -2.8696505e-06 -19.200491 0 Loop time of 4.48777 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.199630358 -19.200490793 -19.200490793 Force two-norm initial, final = 0.150343 6.35495e-07 Force max component initial, final = 0.147926 1.15164e-07 Final line search alpha, max atom move = 0.5 5.75818e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2923 | 4.2923 | 4.2923 | 0.0 | 95.64 Neigh | 0.054221 | 0.054221 | 0.054221 | 0.0 | 1.21 Comm | 0.038139 | 0.038139 | 0.038139 | 0.0 | 0.85 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.02 Other | | 0.1022 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827302 -19.210557 -19.210557 -12.726271 1.6122069 -0.0092282919 -39.781791 -19.210557 0 827400 -19.211676 -19.211676 0.080176455 0.067137148 0.07148847 0.10190375 -19.211676 0 827500 -19.211693 -19.211693 -0.33209904 -0.52304852 -0.2021286 -0.27112001 -19.211693 0 827600 -19.211693 -19.211693 0.0088154106 0.0060121949 0.011802147 0.0086318894 -19.211693 0 827700 -19.211693 -19.211693 0.010557078 0.0061196344 0.015960216 0.0095913849 -19.211693 0 827800 -19.211693 -19.211693 0.0019099713 0.00091632953 0.0051188788 -0.00030529447 -19.211693 0 827900 -19.211693 -19.211693 0.0017261068 0.0049748405 0.0012926097 -0.0010891298 -19.211693 0 828000 -19.211693 -19.211693 0.00013765298 0.0023177421 -0.0012977217 -0.00060706153 -19.211693 0 828014 -19.211693 -19.211693 -5.7244472e-05 6.6745343e-05 0.00042590164 -0.0006643804 -19.211693 0 Loop time of 4.46016 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2105574625 -19.211692679 -19.211692679 Force two-norm initial, final = 0.170436 3.646e-06 Force max component initial, final = 0.167719 2.80105e-06 Final line search alpha, max atom move = 1 2.80105e-06 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2575 | 4.2575 | 4.2575 | 0.0 | 95.46 Neigh | 0.060971 | 0.060971 | 0.060971 | 0.0 | 1.37 Comm | 0.038654 | 0.038654 | 0.038654 | 0.0 | 0.87 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.02 Other | | 0.1021 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828014 -19.223134 -19.223134 -14.627651 0.64315094 -0.012614684 -44.513488 -19.223134 0 828100 -19.224549 -19.224549 0.64303961 0.76254113 0.66328844 0.50328926 -19.224549 0 828200 -19.224569 -19.224569 0.011623761 -0.063256386 -0.036069424 0.13419709 -19.224569 0 828300 -19.224569 -19.224569 0.11615453 0.131417 0.15375033 0.063296263 -19.224569 0 828400 -19.224569 -19.224569 -0.00050390881 0.0031753718 0.0065952014 -0.0112823 -19.224569 0 828500 -19.224569 -19.224569 -0.0041191865 -0.0073681097 -0.0011265722 -0.0038628777 -19.224569 0 828600 -19.224569 -19.224569 -0.00011198279 -0.00026019094 -0.00065922837 0.00058347094 -19.224569 0 828700 -19.224569 -19.224569 0.00024846297 0.00044249954 -1.3940258e-06 0.00030428339 -19.224569 0 828800 -19.224569 -19.224569 1.5122441e-05 0.00026705764 7.2031248e-05 -0.00029372156 -19.224569 0 828900 -19.224569 -19.224569 -2.5150651e-05 0.00033870498 -0.00036780195 -4.6354979e-05 -19.224569 0 829000 -19.224569 -19.224569 -2.7734182e-05 0.00011611786 -6.0636256e-05 -0.00013868415 -19.224569 0 829100 -19.224569 -19.224569 1.1824427e-06 5.6228828e-09 1.6449008e-05 -1.2907303e-05 -19.224569 0 829200 -19.224569 -19.224569 4.8758754e-06 -3.9259232e-06 -1.3276107e-05 3.1829657e-05 -19.224569 0 829300 -19.224569 -19.224569 8.9692227e-08 1.0573869e-07 6.9035175e-08 9.4302815e-08 -19.224569 0 829400 -19.224569 -19.224569 5.7377021e-08 1.6467555e-07 1.0979401e-07 -1.023385e-07 -19.224569 0 829500 -19.224569 -19.224569 2.0690794e-08 2.1099233e-08 2.091888e-08 2.0054271e-08 -19.224569 0 829600 -19.224569 -19.224569 9.4431291e-10 1.4591515e-09 1.4818955e-09 -1.0810832e-10 -19.224569 0 829610 -19.224569 -19.224569 2.8915883e-09 -5.3556514e-09 -2.2791983e-09 1.6309615e-08 -19.224569 0 Loop time of 10.1925 on 1 procs for 1596 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2231344205 -19.2245690321 -19.2245690321 Force two-norm initial, final = 0.190497 7.32791e-11 Force max component initial, final = 0.187571 6.87273e-11 Final line search alpha, max atom move = 1 6.87273e-11 Iterations, force evaluations = 1596 3186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7931 | 9.7931 | 9.7931 | 0.0 | 96.08 Neigh | 0.080089 | 0.080089 | 0.080089 | 0.0 | 0.79 Comm | 0.084051 | 0.084051 | 0.084051 | 0.0 | 0.82 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.0017171 | 0.0017171 | 0.0017171 | 0.0 | 0.02 Other | | 0.2332 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 82 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829610 -19.237237 -19.237237 -15.732841 -0.20849195 0.4165717 -47.406602 -19.237237 0 829700 -19.238896 -19.238896 -0.40041464 0.54610531 0.7127428 -2.460092 -19.238896 0 829800 -19.238926 -19.238926 -0.16578906 -0.47883045 -0.047841342 0.029304614 -19.238926 0 829900 -19.238927 -19.238927 -0.10238227 -0.046843072 0.046202333 -0.30650608 -19.238927 0 830000 -19.238927 -19.238927 -0.013441627 -0.01060419 -0.0052601727 -0.02446052 -19.238927 0 830100 -19.238927 -19.238927 -0.011544503 -0.017270736 -0.01682007 -0.00054270179 -19.238927 0 830200 -19.238927 -19.238927 -0.00012286208 -0.00048331113 0.00029991032 -0.00018518543 -19.238927 0 830300 -19.238927 -19.238927 -1.242802e-06 -1.475269e-06 1.7736572e-06 -4.0267941e-06 -19.238927 0 830316 -19.238927 -19.238927 4.1441859e-09 1.857581e-07 1.2105364e-08 -1.854309e-07 -19.238927 0 Loop time of 4.4602 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2372366322 -19.2389271286 -19.2389271286 Force two-norm initial, final = 0.2029 1.93983e-08 Force max component initial, final = 0.199648 4.70265e-09 Final line search alpha, max atom move = 0.5 2.35132e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2586 | 4.2586 | 4.2586 | 0.0 | 95.48 Neigh | 0.061039 | 0.061039 | 0.061039 | 0.0 | 1.37 Comm | 0.038179 | 0.038179 | 0.038179 | 0.0 | 0.86 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.00 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.02 Other | | 0.1015 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 67 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830316 -19.252453 -19.252453 -16.574316 -1.7161181 1.073206 -49.080036 -19.252453 0 830400 -19.254261 -19.254261 -2.6430511 0.82977285 -6.0666936 -2.6922325 -19.254261 0 830500 -19.254315 -19.254315 0.074172444 -0.09617642 0.26065684 0.058036908 -19.254315 0 830600 -19.254316 -19.254316 0.24959135 0.054209289 0.20045139 0.49411336 -19.254316 0 830700 -19.254316 -19.254316 -0.0021217633 0.001560437 0.002446771 -0.010372498 -19.254316 0 830800 -19.254316 -19.254316 -0.00010824382 7.2606087e-05 6.6980863e-05 -0.0004643184 -19.254316 0 830811 -19.254316 -19.254316 8.6662457e-06 2.8932671e-05 1.138057e-05 -1.4314504e-05 -19.254316 0 Loop time of 3.10974 on 1 procs for 495 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2524527677 -19.2543159396 -19.2543159396 Force two-norm initial, final = 0.210209 1.97583e-07 Force max component initial, final = 0.20657 1.21683e-07 Final line search alpha, max atom move = 1 1.21683e-07 Iterations, force evaluations = 495 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9246 | 2.9246 | 2.9246 | 0.0 | 94.05 Neigh | 0.08594 | 0.08594 | 0.08594 | 0.0 | 2.76 Comm | 0.029326 | 0.029326 | 0.029326 | 0.0 | 0.94 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.02 Other | | 0.06916 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 95 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830811 -19.268025 -19.268025 -16.578058 -3.6699029 2.0928187 -48.15709 -19.268025 0 830900 -19.269803 -19.269803 0.36025781 2.3325604 -3.0326788 1.7808918 -19.269803 0 831000 -19.269839 -19.269839 -0.023858047 -0.030343957 0.021962427 -0.063192611 -19.269839 0 831100 -19.26984 -19.26984 -0.0050273304 -0.013374802 0.0058954359 -0.0076026251 -19.26984 0 831200 -19.26984 -19.26984 -0.0015338739 -0.01060307 0.003943198 0.0020582505 -19.26984 0 831300 -19.26984 -19.26984 0.00068478952 -0.019026382 0.015869104 0.0052116465 -19.26984 0 831400 -19.26984 -19.26984 0.0015893617 -0.00051033332 0.0032430246 0.0020353938 -19.26984 0 831500 -19.26984 -19.26984 0.00012855504 3.1428748e-05 0.00020634522 0.00014789114 -19.26984 0 831523 -19.26984 -19.26984 -2.0981379e-06 -2.0985177e-06 -2.082283e-06 -2.1136132e-06 -19.26984 0 Loop time of 4.55096 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2680249055 -19.2698402867 -19.2698402867 Force two-norm initial, final = 0.206843 7.56116e-08 Force max component initial, final = 0.202559 1.68186e-08 Final line search alpha, max atom move = 0.5 8.40932e-09 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3304 | 4.3304 | 4.3304 | 0.0 | 95.15 Neigh | 0.078233 | 0.078233 | 0.078233 | 0.0 | 1.72 Comm | 0.039545 | 0.039545 | 0.039545 | 0.0 | 0.87 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.02 Other | | 0.1018 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831523 -19.282574 -19.282574 -15.340117 -6.097446 3.5726334 -43.495539 -19.282574 0 831600 -19.283988 -19.283988 -2.89227 -1.165288 -5.9910546 -1.5204673 -19.283988 0 831700 -19.284061 -19.284061 -0.60507116 -0.48362367 -0.82006442 -0.51152539 -19.284061 0 831800 -19.284064 -19.284064 -0.10923178 0.010398499 -0.067452368 -0.27064148 -19.284064 0 831900 -19.284068 -19.284068 0.046569532 -0.022213522 -0.047515201 0.20943732 -19.284068 0 832000 -19.284068 -19.284068 0.017982741 0.13413995 0.019187306 -0.099379028 -19.284068 0 832100 -19.284068 -19.284068 -0.0068938975 -0.020674358 -0.004565325 0.0045579903 -19.284068 0 832200 -19.284068 -19.284068 0.0060027921 0.0073619973 0.0057679212 0.0048784577 -19.284068 0 832218 -19.284068 -19.284068 1.2724145e-05 -0.00010051015 0.0011719402 -0.0010332576 -19.284068 0 Loop time of 4.44603 on 1 procs for 695 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2825742329 -19.284068426 -19.284068426 Force two-norm initial, final = 0.188469 7.224e-06 Force max component initial, final = 0.182845 4.92381e-06 Final line search alpha, max atom move = 1 4.92381e-06 Iterations, force evaluations = 695 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2262 | 4.2262 | 4.2262 | 0.0 | 95.06 Neigh | 0.081594 | 0.081594 | 0.081594 | 0.0 | 1.84 Comm | 0.038633 | 0.038633 | 0.038633 | 0.0 | 0.87 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.02 Other | | 0.09863 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832218 -19.294281 -19.294281 -12.149758 -8.4832342 5.7803874 -33.746426 -19.294281 0 832300 -19.295132 -19.295132 0.49958139 0.75395819 2.7387639 -1.9939779 -19.295132 0 832400 -19.295168 -19.295168 0.3091137 -0.67630714 0.52462303 1.0790252 -19.295168 0 832500 -19.295178 -19.295178 0.11936251 0.29634608 -0.28066847 0.34240992 -19.295178 0 832600 -19.295179 -19.295179 -0.0060342401 -0.016254772 0.033344021 -0.03519197 -19.295179 0 832700 -19.295179 -19.295179 0.0036708412 0.003012953 0.0033202016 0.004679369 -19.295179 0 832800 -19.295179 -19.295179 0.00021010125 0.0009526074 0.00089984415 -0.0012221478 -19.295179 0 832900 -19.295179 -19.295179 -0.00071303764 -0.00032307023 -0.00038155685 -0.0014344858 -19.295179 0 832924 -19.295179 -19.295179 -1.0826326e-07 -5.507702e-06 2.0390056e-06 3.1439066e-06 -19.295179 0 Loop time of 4.48159 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2942809966 -19.2951794406 -19.2951794406 Force two-norm initial, final = 0.150725 4.6065e-07 Force max component initial, final = 0.141789 1.12052e-07 Final line search alpha, max atom move = 0.5 5.60261e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.253 | 4.253 | 4.253 | 0.0 | 94.90 Neigh | 0.086051 | 0.086051 | 0.086051 | 0.0 | 1.92 Comm | 0.040336 | 0.040336 | 0.040336 | 0.0 | 0.90 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.02 Other | | 0.1013 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 95 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832924 -19.30128 -19.30128 -7.6726393 -10.914277 8.2380296 -20.341671 -19.30128 0 833000 -19.301581 -19.301581 -1.1812985 -0.56188142 -1.7948531 -1.187161 -19.301581 0 833100 -19.301587 -19.301587 0.12021757 0.015108549 0.12002084 0.22552334 -19.301587 0 833200 -19.301588 -19.301588 0.073258738 -0.27234881 0.29188122 0.2002438 -19.301588 0 833300 -19.301589 -19.301589 0.056504839 0.11039422 0.17580802 -0.11668773 -19.301589 0 833400 -19.301589 -19.301589 -0.00046719499 0.00032796169 -0.0048880007 0.0031584541 -19.301589 0 833500 -19.301589 -19.301589 0.0014182365 0.00076300368 0.0028268785 0.00066482732 -19.301589 0 833600 -19.301589 -19.301589 -0.00010347669 6.1412529e-05 0.00040528868 -0.0007771313 -19.301589 0 833700 -19.301589 -19.301589 -0.00080219171 -0.00082180951 -0.00091853069 -0.00066623493 -19.301589 0 833800 -19.301589 -19.301589 2.9095963e-06 4.4085351e-06 -7.4776029e-08 4.3950298e-06 -19.301589 0 833900 -19.301589 -19.301589 -1.5070074e-07 -2.1847609e-07 -5.2585987e-08 -1.8104015e-07 -19.301589 0 834000 -19.301589 -19.301589 1.143649e-09 1.9882149e-09 1.0622512e-09 3.8048084e-10 -19.301589 0 834040 -19.301589 -19.301589 1.2899512e-10 1.0702286e-10 -7.6138686e-11 3.5610118e-10 -19.301589 0 Loop time of 7.0275 on 1 procs for 1116 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3012802616 -19.3015891586 -19.3015891586 Force two-norm initial, final = 0.104214 1.65939e-12 Force max component initial, final = 0.0854352 1.49572e-12 Final line search alpha, max atom move = 1 1.49572e-12 Iterations, force evaluations = 1116 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7828 | 6.7828 | 6.7828 | 0.0 | 96.52 Neigh | 0.025746 | 0.025746 | 0.025746 | 0.0 | 0.37 Comm | 0.055978 | 0.055978 | 0.055978 | 0.0 | 0.80 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0012221 | 0.0012221 | 0.0012221 | 0.0 | 0.02 Other | | 0.1614 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834040 -19.302757 -19.302757 -1.5843355 -11.590337 10.533335 -3.6960048 -19.302757 0 834100 -19.302777 -19.302777 0.048310519 -0.066086198 -0.060084994 0.27110275 -19.302777 0 834200 -19.302777 -19.302777 -0.040953905 -0.006747346 -0.063646163 -0.052468205 -19.302777 0 834300 -19.302777 -19.302777 0.021637935 0.037285671 0.013447972 0.014180161 -19.302777 0 834400 -19.302777 -19.302777 5.4093835e-05 0.0013394622 0.00052849606 -0.0017056767 -19.302777 0 834500 -19.302777 -19.302777 -0.0013654045 -0.0030538368 0.0015711373 -0.0026135141 -19.302777 0 834600 -19.302777 -19.302777 -0.0018696895 -5.6837066e-05 -0.0064413535 0.00088912211 -19.302777 0 834700 -19.302777 -19.302777 0.00056271932 0.00073260723 0.00045617129 0.00049937945 -19.302777 0 834750 -19.302777 -19.302777 1.5853205e-07 3.4895967e-06 8.0454954e-06 -1.1059496e-05 -19.302777 0 Loop time of 4.45431 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3027570167 -19.3027772753 -19.3027772753 Force two-norm initial, final = 0.0676354 7.06218e-08 Force max component initial, final = 0.0486687 4.64398e-08 Final line search alpha, max atom move = 1 4.64398e-08 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.31 | 4.31 | 4.31 | 0.0 | 96.76 Neigh | 0.006582 | 0.006582 | 0.006582 | 0.0 | 0.15 Comm | 0.034353 | 0.034353 | 0.034353 | 0.0 | 0.77 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.00 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.02 Other | | 0.1024 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834750 -19.299485 -19.299485 3.9790495 -10.955431 12.031492 10.861087 -19.299485 0 834800 -19.299575 -19.299575 -0.10065312 0.43789827 -0.30318891 -0.43666873 -19.299575 0 834900 -19.299578 -19.299578 0.030254056 0.05105725 -0.076322723 0.11602764 -19.299578 0 835000 -19.299578 -19.299578 -0.0026382191 -0.0045527686 -0.03582768 0.032465792 -19.299578 0 835100 -19.299578 -19.299578 0.00038347875 -0.0066055012 0.0035444392 0.0042114983 -19.299578 0 835200 -19.299578 -19.299578 -0.0051301607 -0.012614812 -0.0087699852 0.0059943149 -19.299578 0 835243 -19.299578 -19.299578 0.0014479231 -6.2927868e-05 -0.00020042629 0.0046071233 -19.299578 0 Loop time of 3.09473 on 1 procs for 493 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2994850155 -19.2995777452 -19.2995777452 Force two-norm initial, final = 0.0826234 1.99631e-05 Force max component initial, final = 0.0505189 1.93441e-05 Final line search alpha, max atom move = 1 1.93441e-05 Iterations, force evaluations = 493 985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.99 | 2.99 | 2.99 | 0.0 | 96.61 Neigh | 0.0087614 | 0.0087614 | 0.0087614 | 0.0 | 0.28 Comm | 0.024401 | 0.024401 | 0.024401 | 0.0 | 0.79 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.02 Other | | 0.07095 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835243 -19.293338 -19.293338 7.4084145 -9.8964758 11.889767 20.231952 -19.293338 0 835300 -19.293616 -19.293616 -0.37622017 0.024347731 -1.3320305 0.17902226 -19.293616 0 835400 -19.293621 -19.293621 0.10705461 0.14819687 0.08782297 0.085143985 -19.293621 0 835500 -19.293622 -19.293622 -0.057028987 -0.025459179 -0.0052233447 -0.14040444 -19.293622 0 835600 -19.293623 -19.293623 -0.006944252 -0.56650102 0.12086322 0.42480504 -19.293623 0 835700 -19.293623 -19.293623 -0.01001022 0.0046041175 -0.018689184 -0.015945595 -19.293623 0 835800 -19.293623 -19.293623 0.00056457677 0.000135648 0.00062645031 0.000931632 -19.293623 0 835900 -19.293623 -19.293623 -0.0022997985 -0.0023218946 -0.0012971859 -0.0032803151 -19.293623 0 835950 -19.293623 -19.293623 1.3350435e-05 1.2199059e-05 1.4672138e-05 1.3180109e-05 -19.293623 0 Loop time of 4.30512 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2933382012 -19.2936234294 -19.2936234294 Force two-norm initial, final = 0.108232 2.13655e-07 Force max component initial, final = 0.0849609 6.16154e-08 Final line search alpha, max atom move = 0.5 3.08077e-08 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1556 | 4.1556 | 4.1556 | 0.0 | 96.53 Neigh | 0.015591 | 0.015591 | 0.015591 | 0.0 | 0.36 Comm | 0.034606 | 0.034606 | 0.034606 | 0.0 | 0.80 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.02 Other | | 0.09841 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835950 -19.286156 -19.286156 9.127216 -8.2730572 10.965763 24.688942 -19.286156 0 836000 -19.286531 -19.286531 0.16819047 0.19079399 0.24889177 0.064885653 -19.286531 0 836100 -19.28655 -19.28655 0.13770408 0.073601744 0.26577964 0.073730857 -19.28655 0 836200 -19.286551 -19.286551 0.013550422 0.252323 -0.16402281 -0.047648924 -19.286551 0 836300 -19.286552 -19.286552 -0.10344965 -0.047900214 -0.13892822 -0.12352051 -19.286552 0 836400 -19.286556 -19.286556 -0.021499779 0.01676796 0.0017584505 -0.083025746 -19.286556 0 836500 -19.286556 -19.286556 0.0010861445 0.0035330815 0.0015123584 -0.0017870062 -19.286556 0 836600 -19.286556 -19.286556 3.2441863e-05 3.8993077e-05 3.6529501e-05 2.1803011e-05 -19.286556 0 836661 -19.286556 -19.286556 -9.2261653e-08 2.5668175e-06 -2.0413774e-06 -8.0222511e-07 -19.286556 0 Loop time of 4.39491 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2861560311 -19.2865562225 -19.2865562225 Force two-norm initial, final = 0.120325 3.81854e-08 Force max component initial, final = 0.103698 1.07857e-08 Final line search alpha, max atom move = 0.5 5.39283e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2288 | 4.2288 | 4.2288 | 0.0 | 96.22 Neigh | 0.030286 | 0.030286 | 0.030286 | 0.0 | 0.69 Comm | 0.03576 | 0.03576 | 0.03576 | 0.0 | 0.81 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.02 Other | | 0.09918 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 33 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836661 -19.279206 -19.279206 8.9312512 -6.9446499 9.3525677 24.385836 -19.279206 0 836700 -19.279566 -19.279566 0.89826602 1.3569171 0.9043747 0.43350626 -19.279566 0 836800 -19.27959 -19.27959 -0.18680119 0.0089051475 -0.20726531 -0.3620434 -19.27959 0 836900 -19.279593 -19.279593 -0.020285921 -0.0097400204 -0.018973507 -0.032144236 -19.279593 0 837000 -19.279593 -19.279593 0.0068245694 0.0020720999 0.016344685 0.0020569234 -19.279593 0 837100 -19.279593 -19.279593 0.0020676397 0.0012892009 0.0020073586 0.0029063596 -19.279593 0 837200 -19.279593 -19.279593 0.00027497383 0.00061666246 0.00097961826 -0.00077135923 -19.279593 0 837232 -19.279593 -19.279593 -4.3948842e-05 -5.8760385e-05 -6.4138871e-05 -8.9472701e-06 -19.279593 0 Loop time of 3.61609 on 1 procs for 571 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2792062127 -19.2795930712 -19.2795930712 Force two-norm initial, final = 0.115223 3.88112e-07 Force max component initial, final = 0.10245 2.69508e-07 Final line search alpha, max atom move = 1 2.69508e-07 Iterations, force evaluations = 571 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.473 | 3.473 | 3.473 | 0.0 | 96.04 Neigh | 0.031691 | 0.031691 | 0.031691 | 0.0 | 0.88 Comm | 0.029422 | 0.029422 | 0.029422 | 0.0 | 0.81 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.00 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.02 Other | | 0.0812 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43674 ave 43674 max 43674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43674 Ave neighs/atom = 376.5 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837232 -19.273205 -19.273205 7.8933987 -5.2786138 7.6608433 21.297967 -19.273205 0 837300 -19.273494 -19.273494 0.29573059 -0.29078005 0.48115238 0.69681942 -19.273494 0 837400 -19.273501 -19.273501 -0.028470489 0.065158312 -0.062894161 -0.087675619 -19.273501 0 837500 -19.273501 -19.273501 -0.030468464 0.058092582 -0.043205101 -0.10629287 -19.273501 0 837600 -19.273501 -19.273501 0.0075554045 0.023607908 -0.0010133044 7.1610056e-05 -19.273501 0 837700 -19.273502 -19.273502 -0.00013659587 6.091492e-05 0.00018597885 -0.0006566814 -19.273502 0 837800 -19.273502 -19.273502 4.5591469e-06 6.6437528e-06 2.7389443e-06 4.2947434e-06 -19.273502 0 837848 -19.273502 -19.273502 -1.4986131e-05 -3.6246851e-05 -1.4338027e-06 -7.2777387e-06 -19.273502 0 Loop time of 3.92203 on 1 procs for 616 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2732049767 -19.2735015019 -19.2735015019 Force two-norm initial, final = 0.0991548 1.55673e-07 Force max component initial, final = 0.0894999 1.52367e-07 Final line search alpha, max atom move = 1 1.52367e-07 Iterations, force evaluations = 616 1231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7698 | 3.7698 | 3.7698 | 0.0 | 96.12 Neigh | 0.03075 | 0.03075 | 0.03075 | 0.0 | 0.78 Comm | 0.031716 | 0.031716 | 0.031716 | 0.0 | 0.81 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.00 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.02 Other | | 0.08887 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43834 ave 43834 max 43834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43834 Ave neighs/atom = 377.879 Neighbor list builds = 35 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837848 -19.268543 -19.268543 6.0356562 -3.7850721 5.4848358 16.407205 -19.268543 0 837900 -19.268716 -19.268716 -0.015450118 0.1233047 0.013488282 -0.18314334 -19.268716 0 838000 -19.26872 -19.26872 -0.1369242 -0.3873235 -0.028567812 0.0051187126 -19.26872 0 838100 -19.268723 -19.268723 0.31675909 0.43089192 0.10725324 0.41213212 -19.268723 0 838200 -19.268724 -19.268724 0.09808203 0.044600905 0.12055143 0.12909375 -19.268724 0 838300 -19.268725 -19.268725 0.050050694 0.096157141 -0.018709705 0.072704645 -19.268725 0 838400 -19.268725 -19.268725 0.012605474 0.018693011 -0.0012019516 0.020325362 -19.268725 0 838500 -19.268725 -19.268725 0.0052664277 0.00097037825 0.010979772 0.0038491331 -19.268725 0 838600 -19.268725 -19.268725 0.00039075874 0.00092470308 -4.3659993e-05 0.00029123314 -19.268725 0 838700 -19.268725 -19.268725 1.3902528e-05 1.3607249e-05 8.0036216e-06 2.0096714e-05 -19.268725 0 838721 -19.268725 -19.268725 -3.4929516e-06 -2.4552427e-05 -4.2745059e-06 1.8348079e-05 -19.268725 0 Loop time of 5.442 on 1 procs for 873 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2685426786 -19.2687250876 -19.2687250876 Force two-norm initial, final = 0.0756196 1.48943e-07 Force max component initial, final = 0.0689632 1.03224e-07 Final line search alpha, max atom move = 1 1.03224e-07 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2569 | 5.2569 | 5.2569 | 0.0 | 96.60 Neigh | 0.017214 | 0.017214 | 0.017214 | 0.0 | 0.32 Comm | 0.042905 | 0.042905 | 0.042905 | 0.0 | 0.79 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.02 Other | | 0.1238 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44026 ave 44026 max 44026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44026 Ave neighs/atom = 379.534 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838721 -19.265411 -19.265411 4.0657181 -2.5757896 3.5839582 11.188986 -19.265411 0 838800 -19.26549 -19.26549 0.37586696 -0.14591981 0.26829281 1.0052279 -19.26549 0 838900 -19.265494 -19.265494 0.083568679 0.10848219 -0.089092093 0.23131594 -19.265494 0 839000 -19.265494 -19.265494 -0.070179823 -0.0097867367 -0.13972263 -0.061030098 -19.265494 0 839100 -19.265494 -19.265494 0.010186765 0.015905539 0.0055973091 0.0090574458 -19.265494 0 839200 -19.265494 -19.265494 0.041617149 0.040780004 0.027605149 0.056466292 -19.265494 0 839300 -19.265494 -19.265494 -0.0031498156 -0.0067790573 -0.00013707021 -0.0025333192 -19.265494 0 839400 -19.265494 -19.265494 -8.8441681e-07 0.0015949026 -0.0020769253 0.00047936951 -19.265494 0 839500 -19.265494 -19.265494 -0.00086372902 -0.0038493583 -0.0002391176 0.0014972888 -19.265494 0 839600 -19.265494 -19.265494 -0.00021816357 -0.0006841453 0.00018430936 -0.00015465476 -19.265494 0 839700 -19.265494 -19.265494 -6.0579443e-05 9.0282574e-05 -3.2506298e-05 -0.00023951461 -19.265494 0 839783 -19.265494 -19.265494 -6.2046392e-08 -5.3781444e-06 2.7353085e-06 2.4566968e-06 -19.265494 0 Loop time of 6.77176 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2654110254 -19.2654944663 -19.2654944663 Force two-norm initial, final = 0.0513508 6.20746e-08 Force max component initial, final = 0.0470384 2.26132e-08 Final line search alpha, max atom move = 0.5 1.13066e-08 Iterations, force evaluations = 1062 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5495 | 6.5495 | 6.5495 | 0.0 | 96.72 Neigh | 0.014738 | 0.014738 | 0.014738 | 0.0 | 0.22 Comm | 0.052564 | 0.052564 | 0.052564 | 0.0 | 0.78 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0011516 | 0.0011516 | 0.0011516 | 0.0 | 0.02 Other | | 0.1536 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44186 ave 44186 max 44186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44186 Ave neighs/atom = 380.914 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839783 -19.263914 -19.263914 2.0408743 -1.3824345 1.9516235 5.5534339 -19.263914 0 839800 -19.263932 -19.263932 -0.012799328 -0.018649052 0.022063653 -0.041812585 -19.263932 0 839900 -19.263934 -19.263934 -0.051173986 -0.10308972 0.07437434 -0.12480658 -19.263934 0 840000 -19.263934 -19.263934 -0.014673902 0.011056046 -0.02430307 -0.030774682 -19.263934 0 840100 -19.263934 -19.263934 -0.014801636 -0.04962655 0.020061226 -0.014839585 -19.263934 0 840200 -19.263934 -19.263934 0.0030983831 0.0031997238 0.0020137933 0.0040816322 -19.263934 0 840300 -19.263934 -19.263934 -1.11409e-05 -5.9640434e-05 -2.1689271e-06 2.8386662e-05 -19.263934 0 840400 -19.263934 -19.263934 -7.9358262e-06 -6.1888724e-06 1.7995894e-05 -3.56145e-05 -19.263934 0 840489 -19.263934 -19.263934 -2.935686e-10 6.9767822e-11 9.6071286e-10 -1.9111865e-09 -19.263934 0 Loop time of 4.48855 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.263913836 -19.263934063 -19.263934063 Force two-norm initial, final = 0.0257909 3.44336e-10 Force max component initial, final = 0.0233494 8.37269e-11 Final line search alpha, max atom move = 0.5 4.18635e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3459 | 4.3459 | 4.3459 | 0.0 | 96.82 Neigh | 0.0054328 | 0.0054328 | 0.0054328 | 0.0 | 0.12 Comm | 0.034524 | 0.034524 | 0.034524 | 0.0 | 0.77 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.00 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.02 Other | | 0.1017 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44506 ave 44506 max 44506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44506 Ave neighs/atom = 383.672 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840489 -19.264074 -19.264074 -0.14581577 0.088712265 -0.12081327 -0.4053463 -19.264074 0 840500 -19.264074 -19.264074 0.0060451829 0.010324985 0.017191692 -0.0093811281 -19.264074 0 840600 -19.264074 -19.264074 1.1766274e-05 0.0003124768 -0.00012093379 -0.00015624419 -19.264074 0 840617 -19.264074 -19.264074 -0.00090066949 -0.00024262788 -9.4728865e-05 -0.0023646517 -19.264074 0 Loop time of 0.817741 on 1 procs for 128 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2640737062 -19.2640738067 -19.2640738067 Force two-norm initial, final = 0.0018411 1.001e-05 Force max component initial, final = 0.00170439 9.94282e-06 Final line search alpha, max atom move = 1 9.94282e-06 Iterations, force evaluations = 128 255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79264 | 0.79264 | 0.79264 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062637 | 0.0062637 | 0.0062637 | 0.0 | 0.77 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Other | | 0.01864 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44514 ave 44514 max 44514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44514 Ave neighs/atom = 383.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840617 -19.265885 -19.265885 -2.3532458 1.1787144 -1.9751157 -6.2633359 -19.265885 0 840700 -19.26591 -19.26591 0.030073557 0.048950457 -0.067390172 0.10866039 -19.26591 0 840800 -19.265911 -19.265911 0.0014756882 0.02231774 0.006815048 -0.024705723 -19.265911 0 840900 -19.265911 -19.265911 -0.02484687 -0.0062069093 -0.034844961 -0.03348874 -19.265911 0 841000 -19.265911 -19.265911 -0.0023672334 0.0025387197 -0.0019612232 -0.0076791968 -19.265911 0 841100 -19.265911 -19.265911 0.00062270709 -0.0050110401 0.0097012795 -0.0028221181 -19.265911 0 841200 -19.265911 -19.265911 0.00076781455 0.0013735354 0.00086675676 6.3151512e-05 -19.265911 0 841300 -19.265911 -19.265911 2.5774581e-05 0.00044908588 -3.3881664e-05 -0.00033788047 -19.265911 0 841358 -19.265911 -19.265911 -5.4118092e-07 7.9276425e-06 -6.2818941e-06 -3.2692912e-06 -19.265911 0 Loop time of 4.69991 on 1 procs for 741 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2658853928 -19.2659114086 -19.2659114086 Force two-norm initial, final = 0.0284661 2.26833e-07 Force max component initial, final = 0.0263358 4.66036e-08 Final line search alpha, max atom move = 0.5 2.33018e-08 Iterations, force evaluations = 741 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5426 | 4.5426 | 4.5426 | 0.0 | 96.65 Neigh | 0.012412 | 0.012412 | 0.012412 | 0.0 | 0.26 Comm | 0.036968 | 0.036968 | 0.036968 | 0.0 | 0.79 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.00 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.02 Other | | 0.1069 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44402 ave 44402 max 44402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44402 Ave neighs/atom = 382.776 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841358 -19.269316 -19.269316 -4.0313388 2.8539628 -3.6159569 -11.332022 -19.269316 0 841400 -19.269403 -19.269403 -0.15490383 0.27369741 0.0013161636 -0.73972506 -19.269403 0 841500 -19.269407 -19.269407 0.035942675 -0.066847534 0.14423709 0.030438468 -19.269407 0 841600 -19.269407 -19.269407 -0.0081953508 0.020924438 -0.02140998 -0.024100511 -19.269407 0 841700 -19.269407 -19.269407 -0.00029037323 -0.00015096913 -0.00044849263 -0.00027165794 -19.269407 0 841800 -19.269407 -19.269407 0.00010277657 5.1498087e-05 8.1595545e-05 0.00017523607 -19.269407 0 841900 -19.269407 -19.269407 -1.2000073e-05 -6.0396182e-06 -3.3510235e-05 3.5496329e-06 -19.269407 0 841923 -19.269407 -19.269407 3.9493138e-07 -4.585807e-07 -1.5123329e-06 3.1557078e-06 -19.269407 0 Loop time of 3.53699 on 1 procs for 565 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2693158803 -19.2694069087 -19.2694069087 Force two-norm initial, final = 0.0522186 1.67341e-08 Force max component initial, final = 0.0476448 1.32683e-08 Final line search alpha, max atom move = 1 1.32683e-08 Iterations, force evaluations = 565 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4077 | 3.4077 | 3.4077 | 0.0 | 96.34 Neigh | 0.02068 | 0.02068 | 0.02068 | 0.0 | 0.58 Comm | 0.028171 | 0.028171 | 0.028171 | 0.0 | 0.80 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.02 Other | | 0.07973 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44034 ave 44034 max 44034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44034 Ave neighs/atom = 379.603 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841923 -19.274239 -19.274239 -5.8671905 3.8232214 -5.3194363 -16.105356 -19.274239 0 842000 -19.274423 -19.274423 0.076556059 0.14319886 0.19471925 -0.10824993 -19.274423 0 842100 -19.274427 -19.274427 -0.012152159 -0.027004506 -0.032427076 0.022975104 -19.274427 0 842200 -19.274427 -19.274427 -0.059915725 -0.024637621 -0.016448431 -0.13866112 -19.274427 0 842300 -19.274427 -19.274427 -0.0034791393 -0.0022218599 -0.0016020664 -0.0066134915 -19.274427 0 842400 -19.274427 -19.274427 6.9155292e-07 4.6278666e-05 -0.00071621042 0.00067200641 -19.274427 0 842500 -19.274427 -19.274427 5.8914144e-09 1.8931994e-07 -2.787196e-07 1.0707391e-07 -19.274427 0 842600 -19.274427 -19.274427 -2.388811e-07 1.2923951e-07 -4.1579713e-07 -4.3008568e-07 -19.274427 0 842654 -19.274427 -19.274427 -1.482765e-09 -1.2661148e-09 1.2235062e-09 -4.4056866e-09 -19.274427 0 Loop time of 4.59599 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2742394603 -19.2744269229 -19.2744269229 Force two-norm initial, final = 0.0742152 2.84588e-11 Force max component initial, final = 0.0677054 1.85216e-11 Final line search alpha, max atom move = 1 1.85216e-11 Iterations, force evaluations = 731 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.432 | 4.432 | 4.432 | 0.0 | 96.43 Neigh | 0.022295 | 0.022295 | 0.022295 | 0.0 | 0.49 Comm | 0.036305 | 0.036305 | 0.036305 | 0.0 | 0.79 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.02 Other | | 0.1044 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43818 ave 43818 max 43818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43818 Ave neighs/atom = 377.741 Neighbor list builds = 27 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842654 -19.280428 -19.280428 -7.206154 5.0070729 -6.9686989 -19.656836 -19.280428 0 842700 -19.280703 -19.280703 0.3403238 0.3818173 0.523632 0.1155221 -19.280703 0 842800 -19.28072 -19.28072 0.0087045511 -0.0303701 0.075123034 -0.018639281 -19.28072 0 842900 -19.28072 -19.28072 -0.016107239 -0.020155526 -0.018638147 -0.0095280429 -19.28072 0 843000 -19.28072 -19.28072 0.014979739 0.023588117 0.0029607812 0.018390318 -19.28072 0 843100 -19.28072 -19.28072 -0.00011543909 -0.00093470726 4.1045115e-05 0.00054734487 -19.28072 0 843200 -19.28072 -19.28072 -3.7872258e-06 1.4416063e-05 3.8728721e-06 -2.9650613e-05 -19.28072 0 843300 -19.28072 -19.28072 -1.4185166e-05 -5.4671362e-06 -1.8213883e-05 -1.8874479e-05 -19.28072 0 843400 -19.28072 -19.28072 5.3677502e-07 1.4743658e-06 1.3608797e-06 -1.2249205e-06 -19.28072 0 843465 -19.28072 -19.28072 -1.7330702e-06 -2.1715851e-06 -2.1902515e-06 -8.3737391e-07 -19.28072 0 Loop time of 5.14513 on 1 procs for 811 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2804282799 -19.280720234 -19.280720234 Force two-norm initial, final = 0.0915502 1.35915e-08 Force max component initial, final = 0.08262 9.20427e-09 Final line search alpha, max atom move = 1 9.20427e-09 Iterations, force evaluations = 811 1617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9498 | 4.9498 | 4.9498 | 0.0 | 96.20 Neigh | 0.036191 | 0.036191 | 0.036191 | 0.0 | 0.70 Comm | 0.04144 | 0.04144 | 0.04144 | 0.0 | 0.81 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.02 Other | | 0.1165 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43808 ave 43808 max 43808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43808 Ave neighs/atom = 377.655 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843465 -19.287433 -19.287433 -8.0409171 6.4955062 -8.5695698 -22.048688 -19.287433 0 843500 -19.28778 -19.28778 -2.0992393 -2.0264542 -2.8630581 -1.4082057 -19.28778 0 843600 -19.287799 -19.287799 0.39774296 0.39868667 0.41827589 0.37626632 -19.287799 0 843700 -19.2878 -19.2878 0.077594689 0.11754279 -0.1536665 0.26890778 -19.2878 0 843800 -19.287801 -19.287801 0.082714279 0.10672144 -0.060594768 0.20201616 -19.287801 0 843900 -19.287802 -19.287802 0.00035374355 0.0073026181 -0.012517334 0.0062759467 -19.287802 0 844000 -19.287802 -19.287802 0.00097917446 0.0016846628 0.0020561988 -0.00080333819 -19.287802 0 844100 -19.287802 -19.287802 0.0013119092 0.0017324847 0.0014353453 0.00076789772 -19.287802 0 844177 -19.287802 -19.287802 8.8948148e-06 1.0070845e-05 8.3502938e-06 8.2633059e-06 -19.287802 0 Loop time of 4.45165 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2874334029 -19.2878019523 -19.2878019523 Force two-norm initial, final = 0.104616 1.87427e-07 Force max component initial, final = 0.0926521 4.2303e-08 Final line search alpha, max atom move = 0.5 2.11515e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2822 | 4.2822 | 4.2822 | 0.0 | 96.19 Neigh | 0.032035 | 0.032035 | 0.032035 | 0.0 | 0.72 Comm | 0.03594 | 0.03594 | 0.03594 | 0.0 | 0.81 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.02 Other | | 0.1005 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43576 ave 43576 max 43576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43576 Ave neighs/atom = 375.655 Neighbor list builds = 35 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844177 -19.294489 -19.294489 -8.1126644 7.7723754 -9.9826081 -22.12776 -19.294489 0 844200 -19.294811 -19.294811 -0.20621475 0.10709122 0.02269126 -0.74842673 -19.294811 0 844300 -19.294854 -19.294854 0.19900483 -0.031963098 0.038110688 0.59086689 -19.294854 0 844400 -19.294855 -19.294855 -0.14715295 0.017677502 -0.20658245 -0.25255391 -19.294855 0 844500 -19.294855 -19.294855 -0.028173842 0.069582087 -0.012712337 -0.14139128 -19.294855 0 844600 -19.294855 -19.294855 0.095658008 0.0058736045 0.17529349 0.10580693 -19.294855 0 844700 -19.294855 -19.294855 0.012011626 -0.0082801001 0.028208915 0.016106063 -19.294855 0 844800 -19.294855 -19.294855 0.011355529 0.023664227 0.0032596191 0.0071427418 -19.294855 0 844900 -19.294855 -19.294855 7.8370043e-05 0.00070884884 0.0008547822 -0.0013285209 -19.294855 0 844944 -19.294855 -19.294855 -0.00086769658 -0.0011898573 -0.000433914 -0.00097931847 -19.294855 0 Loop time of 4.7321 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2944891255 -19.2948554102 -19.2948554102 Force two-norm initial, final = 0.108546 8.14018e-06 Force max component initial, final = 0.092961 4.99658e-06 Final line search alpha, max atom move = 1 4.99658e-06 Iterations, force evaluations = 767 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.546 | 4.546 | 4.546 | 0.0 | 96.07 Neigh | 0.037791 | 0.037791 | 0.037791 | 0.0 | 0.80 Comm | 0.039193 | 0.039193 | 0.039193 | 0.0 | 0.83 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.02 Other | | 0.1081 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43576 ave 43576 max 43576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43576 Ave neighs/atom = 375.655 Neighbor list builds = 39 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844944 -19.300341 -19.300341 -6.4604147 9.3218919 -10.959531 -17.743604 -19.300341 0 845000 -19.300572 -19.300572 -0.016717682 -0.6185895 0.40001898 0.16841747 -19.300572 0 845100 -19.300585 -19.300585 -0.0074832145 -0.089868854 -0.06188231 0.12930152 -19.300585 0 845200 -19.300587 -19.300587 0.048225381 0.15995416 -0.28627707 0.27099906 -19.300587 0 845300 -19.300588 -19.300588 -0.0097941241 -0.010991171 -0.0086315955 -0.0097596053 -19.300588 0 845400 -19.300588 -19.300588 0.0027829803 -0.0015754224 0.003165997 0.0067583663 -19.300588 0 845500 -19.300588 -19.300588 0.0007786627 3.1610921e-05 0.0013523988 0.00095197835 -19.300588 0 845600 -19.300588 -19.300588 0.00044444669 0.00012993129 0.00074013398 0.00046327481 -19.300588 0 845650 -19.300588 -19.300588 -3.3731681e-07 -4.8553141e-07 -1.3655018e-06 8.3908274e-07 -19.300588 0 Loop time of 4.39897 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3003406709 -19.3005876935 -19.3005876935 Force two-norm initial, final = 0.0970463 4.23915e-07 Force max component initial, final = 0.0745246 7.60904e-08 Final line search alpha, max atom move = 0.5 3.80452e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2244 | 4.2244 | 4.2244 | 0.0 | 96.03 Neigh | 0.036642 | 0.036642 | 0.036642 | 0.0 | 0.83 Comm | 0.03663 | 0.03663 | 0.03663 | 0.0 | 0.83 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.02 Other | | 0.1004 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43624 ave 43624 max 43624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43624 Ave neighs/atom = 376.069 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845650 -19.303257 -19.303257 -3.0628992 10.727937 -11.226475 -8.6901597 -19.303257 0 845700 -19.303323 -19.303323 0.071647742 -0.018467347 0.20391321 0.029497364 -19.303323 0 845800 -19.303324 -19.303324 0.04961859 0.032717682 0.03819905 0.077939038 -19.303324 0 845900 -19.303324 -19.303324 -0.0080161345 -0.046831146 -0.069969752 0.092752495 -19.303324 0 846000 -19.303324 -19.303324 -0.029079255 -0.045705762 0.020239517 -0.06177152 -19.303324 0 846100 -19.303324 -19.303324 -0.0032448638 -0.0061940736 -0.00098216192 -0.0025583558 -19.303324 0 846200 -19.303324 -19.303324 0.00024546456 0.00091688585 -7.7207682e-05 -0.00010328448 -19.303324 0 846250 -19.303324 -19.303324 -0.00039713407 -0.00047419981 -7.123495e-05 -0.00064596744 -19.303324 0 Loop time of 3.818 on 1 procs for 600 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3032567423 -19.3033243291 -19.3033243291 Force two-norm initial, final = 0.0750685 4.11319e-06 Force max component initial, final = 0.0471432 2.7127e-06 Final line search alpha, max atom move = 1 2.7127e-06 Iterations, force evaluations = 600 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6907 | 3.6907 | 3.6907 | 0.0 | 96.66 Neigh | 0.0084708 | 0.0084708 | 0.0084708 | 0.0 | 0.22 Comm | 0.030059 | 0.030059 | 0.030059 | 0.0 | 0.79 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.00 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.02 Other | | 0.08798 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43664 ave 43664 max 43664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43664 Ave neighs/atom = 376.414 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846250 -19.301446 -19.301446 2.2905346 11.605978 -10.510547 5.7761727 -19.301446 0 846300 -19.30148 -19.30148 -0.056542767 -0.07596003 -0.06806105 -0.025607221 -19.30148 0 846400 -19.30148 -19.30148 -0.00011829979 0.0025688148 0.0018848954 -0.0048086096 -19.30148 0 846500 -19.30148 -19.30148 0.015936015 0.016616698 0.024339076 0.0068522704 -19.30148 0 846600 -19.30148 -19.30148 0.00026134284 0.00024101823 0.00032031285 0.00022269746 -19.30148 0 846610 -19.30148 -19.30148 -1.2464171e-06 -3.9043193e-05 -3.2222993e-05 6.7526934e-05 -19.30148 0 Loop time of 2.29136 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3014464755 -19.3014804828 -19.3014804828 Force two-norm initial, final = 0.0702403 4.96563e-07 Force max component initial, final = 0.0487326 2.83537e-07 Final line search alpha, max atom move = 0.5 1.41768e-07 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.208 | 2.208 | 2.208 | 0.0 | 96.36 Neigh | 0.012186 | 0.012186 | 0.012186 | 0.0 | 0.53 Comm | 0.018546 | 0.018546 | 0.018546 | 0.0 | 0.81 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.02 Other | | 0.05206 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43624 ave 43624 max 43624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43624 Ave neighs/atom = 376.069 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846610 -19.293972 -19.293972 8.9337841 11.386892 -8.8303197 24.24478 -19.293972 0 846700 -19.294364 -19.294364 -1.9205576 -3.7354739 -1.1322685 -0.89393048 -19.294364 0 846800 -19.294369 -19.294369 0.013460239 0.029865993 0.012937504 -0.0024227802 -19.294369 0 846900 -19.294369 -19.294369 0.006826207 -0.025602325 0.022873961 0.023206985 -19.294369 0 847000 -19.294369 -19.294369 -0.0074663171 -0.0029259993 -0.010619291 -0.0088536612 -19.294369 0 847100 -19.294369 -19.294369 -0.0043442328 -0.0035670425 -0.0041450025 -0.0053206535 -19.294369 0 847200 -19.294369 -19.294369 -0.0017526858 -0.0025495103 -0.00098841404 -0.0017201329 -19.294369 0 847214 -19.294369 -19.294369 -0.0021327487 -0.0025980855 -0.00060799518 -0.0031921655 -19.294369 0 Loop time of 3.87014 on 1 procs for 604 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2939723378 -19.294368911 -19.294368911 Force two-norm initial, final = 0.120071 1.82677e-05 Force max component initial, final = 0.101808 1.34036e-05 Final line search alpha, max atom move = 1 1.34036e-05 Iterations, force evaluations = 604 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7211 | 3.7211 | 3.7211 | 0.0 | 96.15 Neigh | 0.02982 | 0.02982 | 0.02982 | 0.0 | 0.77 Comm | 0.031208 | 0.031208 | 0.031208 | 0.0 | 0.81 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.02 Other | | 0.08727 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43640 ave 43640 max 43640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43640 Ave neighs/atom = 376.207 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847214 -19.281588 -19.281588 15.115607 9.9184544 -6.4765116 41.904879 -19.281588 0 847300 -19.282679 -19.282679 1.2599789 -2.1779725 1.0803527 4.8775565 -19.282679 0 847400 -19.282696 -19.282696 0.16392451 0.11315147 0.25200883 0.12661324 -19.282696 0 847500 -19.282696 -19.282696 0.020563074 0.029143602 -0.02820537 0.06075099 -19.282696 0 847600 -19.282696 -19.282696 -0.017580313 -0.016379815 -0.015898273 -0.020462852 -19.282696 0 847700 -19.282696 -19.282696 0.0068480987 0.021938481 -0.00582691 0.0044327256 -19.282696 0 847800 -19.282696 -19.282696 0.00096345115 0.0048741071 -0.0028583379 0.00087458424 -19.282696 0 847900 -19.282696 -19.282696 -0.0078120632 -0.00403543 -0.012974775 -0.0064259845 -19.282696 0 848000 -19.282696 -19.282696 0.0018948058 0.0032538894 0.00072097872 0.0017095492 -19.282696 0 848022 -19.282696 -19.282696 0.00021358603 8.4249279e-06 0.00037232365 0.00026000953 -19.282696 0 Loop time of 5.14097 on 1 procs for 808 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2815876471 -19.2826962193 -19.2826962193 Force two-norm initial, final = 0.186062 3.14802e-06 Force max component initial, final = 0.176008 1.56464e-06 Final line search alpha, max atom move = 1 1.56464e-06 Iterations, force evaluations = 808 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9245 | 4.9245 | 4.9245 | 0.0 | 95.79 Neigh | 0.056405 | 0.056405 | 0.056405 | 0.0 | 1.10 Comm | 0.042923 | 0.042923 | 0.042923 | 0.0 | 0.83 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.02 Other | | 0.116 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43616 ave 43616 max 43616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43616 Ave neighs/atom = 376 Neighbor list builds = 64 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848022 -19.26634 -19.26634 19.346676 7.3945666 -4.3019432 54.947404 -19.26634 0 848100 -19.268104 -19.268104 -0.86939055 -2.258606 -0.097860788 -0.25170485 -19.268104 0 848200 -19.268143 -19.268143 0.015585491 0.0079572492 0.01009957 0.028699655 -19.268143 0 848300 -19.268144 -19.268144 -0.011074615 -0.0079808988 -0.011085121 -0.014157826 -19.268144 0 848400 -19.268144 -19.268144 0.0040221962 0.0048298267 -0.0032977955 0.010534557 -19.268144 0 848500 -19.268144 -19.268144 -0.011846684 -0.031980947 -0.00093784239 -0.0026212617 -19.268144 0 848600 -19.268144 -19.268144 -0.00065577718 -0.00024124308 -0.0009718616 -0.00075422685 -19.268144 0 848700 -19.268144 -19.268144 7.8549702e-06 -1.7199801e-05 5.6443367e-05 -1.5678655e-05 -19.268144 0 848800 -19.268144 -19.268144 2.7888405e-06 -2.4190188e-06 4.3520516e-06 6.4334888e-06 -19.268144 0 848900 -19.268144 -19.268144 2.0079922e-07 3.59999e-07 -3.5585846e-08 2.7798452e-07 -19.268144 0 849000 -19.268144 -19.268144 2.5708883e-07 9.9032878e-07 9.4926951e-08 -3.1398925e-07 -19.268144 0 849079 -19.268144 -19.268144 -5.1853429e-10 2.0215942e-09 -1.3057163e-09 -2.2714807e-09 -19.268144 0 Loop time of 6.58503 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2663398086 -19.2681439184 -19.2681439184 Force two-norm initial, final = 0.237821 3.31778e-10 Force max component initial, final = 0.230882 7.40203e-11 Final line search alpha, max atom move = 0.5 3.70101e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3322 | 6.3322 | 6.3322 | 0.0 | 96.16 Neigh | 0.048559 | 0.048559 | 0.048559 | 0.0 | 0.74 Comm | 0.053341 | 0.053341 | 0.053341 | 0.0 | 0.81 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0011706 | 0.0011706 | 0.0011706 | 0.0 | 0.02 Other | | 0.1495 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43522 ave 43522 max 43522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43522 Ave neighs/atom = 375.19 Neighbor list builds = 56 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849079 -19.250348 -19.250348 21.075086 4.5175719 -2.5266276 61.234314 -19.250348 0 849100 -19.252221 -19.252221 12.605359 7.5033971 7.0337253 23.278955 -19.252221 0 849200 -19.25251 -19.25251 -0.30145405 0.20498266 -0.49706779 -0.61227702 -19.25251 0 849300 -19.252512 -19.252512 -0.0063955084 0.14829665 0.16803419 -0.33551736 -19.252512 0 849400 -19.252513 -19.252513 -0.023267247 0.010883864 0.035951672 -0.11663728 -19.252513 0 849500 -19.252513 -19.252513 -0.0008326411 -0.0016429606 0.0039122439 -0.0047672065 -19.252513 0 849600 -19.252513 -19.252513 -0.0021209105 -0.004846421 0.0018924346 -0.0034087451 -19.252513 0 849700 -19.252513 -19.252513 -0.002119617 -0.0047775449 0.00095221708 -0.0025335232 -19.252513 0 849800 -19.252513 -19.252513 0.00018420829 0.00014036794 0.00019191004 0.00022034687 -19.252513 0 849900 -19.252513 -19.252513 -5.8648409e-06 -3.7103096e-06 -5.0177834e-07 -1.3382435e-05 -19.252513 0 850000 -19.252513 -19.252513 -1.4715213e-08 2.1790307e-07 -3.7968705e-07 1.1763835e-07 -19.252513 0 850026 -19.252513 -19.252513 1.1101932e-08 9.8117754e-09 -2.4884247e-09 2.5982446e-08 -19.252513 0 Loop time of 5.96689 on 1 procs for 947 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2503477044 -19.2525126839 -19.2525126839 Force two-norm initial, final = 0.262936 1.40661e-10 Force max component initial, final = 0.257434 1.09222e-10 Final line search alpha, max atom move = 0.5 5.46111e-11 Iterations, force evaluations = 947 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.728 | 5.728 | 5.728 | 0.0 | 96.00 Neigh | 0.05373 | 0.05373 | 0.05373 | 0.0 | 0.90 Comm | 0.048614 | 0.048614 | 0.048614 | 0.0 | 0.81 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.02 Other | | 0.1353 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 61 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850026 -19.234991 -19.234991 20.803653 1.6391215 -1.2845855 62.056422 -19.234991 0 850100 -19.237082 -19.237082 -0.46541823 -2.480697 0.95591626 0.12852608 -19.237082 0 850200 -19.237167 -19.237167 0.12352861 0.13707415 0.078613816 0.15489785 -19.237167 0 850300 -19.237169 -19.237169 -0.030876387 -0.013797943 0.02499539 -0.10382661 -19.237169 0 850400 -19.237169 -19.237169 0.0049206043 0.0035147254 0.04505379 -0.033806702 -19.237169 0 850500 -19.237169 -19.237169 0.0016497985 -6.6739214e-05 0.002774255 0.0022418797 -19.237169 0 850600 -19.237169 -19.237169 -0.0022643324 -0.0016611035 -0.0031196697 -0.002012224 -19.237169 0 850700 -19.237169 -19.237169 0.00028835672 0.00074870157 -0.0020612753 0.0021776439 -19.237169 0 850800 -19.237169 -19.237169 0.00027989494 0.00015964894 0.00011823147 0.00056180441 -19.237169 0 850900 -19.237169 -19.237169 -9.6383e-05 -0.00011847052 -0.00012067608 -5.0002398e-05 -19.237169 0 851000 -19.237169 -19.237169 2.8962679e-09 1.4799746e-07 1.5641518e-07 -2.9572383e-07 -19.237169 0 851089 -19.237169 -19.237169 3.9843109e-08 2.1201714e-07 -1.2675397e-07 3.4266155e-08 -19.237169 0 Loop time of 6.74201 on 1 procs for 1063 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2349908159 -19.2371689844 -19.2371689844 Force two-norm initial, final = 0.265722 1.16843e-09 Force max component initial, final = 0.261045 8.92523e-10 Final line search alpha, max atom move = 0.5 4.46262e-10 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4411 | 6.4411 | 6.4411 | 0.0 | 95.54 Neigh | 0.088219 | 0.088219 | 0.088219 | 0.0 | 1.31 Comm | 0.057799 | 0.057799 | 0.057799 | 0.0 | 0.86 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.0011861 | 0.0011861 | 0.0011861 | 0.0 | 0.02 Other | | 0.1535 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851089 -19.221 -19.221 19.517836 -0.15696806 -0.4729453 59.183423 -19.221 0 851100 -19.222476 -19.222476 -21.986511 -33.001428 -33.963774 1.0056697 -19.222476 0 851200 -19.222925 -19.222925 -1.6794494 -1.1826312 -3.5770779 -0.27863902 -19.222925 0 851300 -19.222945 -19.222945 -0.018777991 -0.0205562 -0.030132074 -0.005645697 -19.222945 0 851400 -19.222946 -19.222946 -0.011379282 -0.016071078 -0.011084304 -0.0069824637 -19.222946 0 851500 -19.222946 -19.222946 0.0026638821 0.031940888 -0.014145288 -0.0098039544 -19.222946 0 851600 -19.222946 -19.222946 0.0090081616 -0.0010319162 0.015453577 0.012602824 -19.222946 0 851700 -19.222946 -19.222946 -0.0061057551 -0.0090903966 -0.01006764 0.0008407715 -19.222946 0 851800 -19.222946 -19.222946 1.3721569e-06 -2.6114737e-05 3.4774392e-05 -4.543184e-06 -19.222946 0 851840 -19.222946 -19.222946 -3.6348995e-05 7.4603156e-06 -5.3582137e-06 -0.00011114909 -19.222946 0 Loop time of 4.78894 on 1 procs for 751 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2210002573 -19.2229457586 -19.2229457586 Force two-norm initial, final = 0.253298 1.33913e-06 Force max component initial, final = 0.249113 4.67825e-07 Final line search alpha, max atom move = 0.5 2.33912e-07 Iterations, force evaluations = 751 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5737 | 4.5737 | 4.5737 | 0.0 | 95.51 Neigh | 0.063643 | 0.063643 | 0.063643 | 0.0 | 1.33 Comm | 0.041131 | 0.041131 | 0.041131 | 0.0 | 0.86 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.00 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.02 Other | | 0.1094 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 71 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851840 -19.208625 -19.208625 17.61958 -1.2279412 -0.072665541 54.159347 -19.208625 0 851900 -19.210188 -19.210188 -2.8836272 1.3709434 -9.6287068 -0.39311819 -19.210188 0 852000 -19.210245 -19.210245 0.010058293 0.014106018 0.0082774889 0.0077913718 -19.210245 0 852100 -19.210246 -19.210246 0.011956498 0.0034212852 -0.0036458662 0.036094075 -19.210246 0 852200 -19.210246 -19.210246 0.014131933 0.0057922306 0.021385838 0.01521773 -19.210246 0 852300 -19.210246 -19.210246 -0.0093949756 -0.0089318259 0.017310329 -0.03656343 -19.210246 0 852400 -19.210246 -19.210246 -0.011712219 -0.041925332 -0.016825291 0.023613965 -19.210246 0 852500 -19.210246 -19.210246 0.0016877216 0.002147333 0.002094996 0.00082083571 -19.210246 0 852600 -19.210246 -19.210246 0.00064571072 0.00041021275 0.00090058045 0.00062633895 -19.210246 0 852700 -19.210246 -19.210246 -1.5599679e-06 -2.9631579e-05 2.3140521e-05 1.8111539e-06 -19.210246 0 852800 -19.210246 -19.210246 2.373601e-06 -2.5730141e-05 3.6152037e-05 -3.3010933e-06 -19.210246 0 852857 -19.210246 -19.210246 1.906206e-07 -1.5947074e-05 -2.98537e-05 4.6372636e-05 -19.210246 0 Loop time of 6.47837 on 1 procs for 1017 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2086253212 -19.2102456742 -19.2102456742 Force two-norm initial, final = 0.231846 2.42653e-07 Force max component initial, final = 0.228102 1.95302e-07 Final line search alpha, max atom move = 1 1.95302e-07 Iterations, force evaluations = 1017 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.216 | 6.216 | 6.216 | 0.0 | 95.95 Neigh | 0.058519 | 0.058519 | 0.058519 | 0.0 | 0.90 Comm | 0.054096 | 0.054096 | 0.054096 | 0.0 | 0.84 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 0.02 Other | | 0.1483 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852857 -19.208784 -19.208784 1.8254078 0.43514039 -0.66475778 5.7058409 -19.208784 0 852900 -19.208804 -19.208804 -0.35875135 -0.64840944 -0.39701011 -0.030834495 -19.208804 0 853000 -19.208805 -19.208805 0.0019159203 -0.0062201196 0.015934544 -0.0039666636 -19.208805 0 853100 -19.208805 -19.208805 0.0091432082 0.010563226 0.0030614332 0.013804965 -19.208805 0 853200 -19.208805 -19.208805 -0.00024678852 -0.001101234 0.00027907633 8.1792084e-05 -19.208805 0 853217 -19.208805 -19.208805 1.4280998e-07 8.1871413e-06 -1.9226849e-05 1.1468138e-05 -19.208805 0 Loop time of 2.23961 on 1 procs for 360 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2087843695 -19.208804625 -19.208804625 Force two-norm initial, final = 0.0246517 1.93281e-07 Force max component initial, final = 0.0240449 8.10293e-08 Final line search alpha, max atom move = 0.5 4.05147e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1613 | 2.1613 | 2.1613 | 0.0 | 96.50 Neigh | 0.0081019 | 0.0081019 | 0.0081019 | 0.0 | 0.36 Comm | 0.01787 | 0.01787 | 0.01787 | 0.0 | 0.80 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.00 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.02 Other | | 0.05181 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853217 -19.196538 -19.196538 15.448155 -1.7401518 0.028164259 48.056453 -19.196538 0 853300 -19.197759 -19.197759 -0.084154203 -3.4224576 1.5971729 1.5728221 -19.197759 0 853400 -19.197802 -19.197802 -0.14987456 0.025395995 -0.38581133 -0.089208328 -19.197802 0 853500 -19.197803 -19.197803 0.22885616 0.30636088 0.28698307 0.093224517 -19.197803 0 853600 -19.197805 -19.197805 -0.17186909 -0.27168441 -0.12158795 -0.1223349 -19.197805 0 853700 -19.197805 -19.197805 0.0067292569 0.0070028621 0.0076694677 0.005515441 -19.197805 0 853800 -19.197805 -19.197805 -0.0060048749 -0.005951588 -0.0037882689 -0.008274768 -19.197805 0 853900 -19.197805 -19.197805 -4.5743041e-06 -3.1414857e-05 2.013306e-06 1.5678639e-05 -19.197805 0 853924 -19.197805 -19.197805 -3.0632831e-07 -6.3534584e-07 2.1007333e-07 -4.9371241e-07 -19.197805 0 Loop time of 4.52967 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1965376054 -19.1978050284 -19.1978050284 Force two-norm initial, final = 0.205808 1.05317e-07 Force max component initial, final = 0.202527 2.028e-08 Final line search alpha, max atom move = 0.5 1.014e-08 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3193 | 4.3193 | 4.3193 | 0.0 | 95.36 Neigh | 0.067088 | 0.067088 | 0.067088 | 0.0 | 1.48 Comm | 0.039241 | 0.039241 | 0.039241 | 0.0 | 0.87 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.00 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.02 Other | | 0.1031 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853924 -19.187576 -19.187576 12.916997 -2.2676834 0.076084977 40.94259 -19.187576 0 854000 -19.18849 -19.18849 -0.77770632 -1.4119325 -0.12712276 -0.79406366 -19.18849 0 854100 -19.188501 -19.188501 -0.15832024 0.052413703 -0.21908318 -0.30829125 -19.188501 0 854200 -19.188503 -19.188503 -0.12003163 -0.24591619 0.012601619 -0.12678032 -19.188503 0 854300 -19.188506 -19.188506 -0.21968437 -0.32998989 0.47173761 -0.80080085 -19.188506 0 854400 -19.188507 -19.188507 0.0021083429 0.0084755707 0.0021923553 -0.0043428974 -19.188507 0 854500 -19.188507 -19.188507 0.001780818 -0.0011912127 -0.0026316118 0.0091652785 -19.188507 0 854600 -19.188507 -19.188507 -0.0037605782 -0.0039896947 -0.00082340123 -0.0064686386 -19.188507 0 854700 -19.188507 -19.188507 7.9541604e-05 0.0016932194 -0.0013543058 -0.00010028876 -19.188507 0 854800 -19.188507 -19.188507 0.00027002361 0.00064064344 -1.0459868e-05 0.00017988726 -19.188507 0 854900 -19.188507 -19.188507 0.00013149326 0.0001393968 -9.9101057e-06 0.0002649931 -19.188507 0 855000 -19.188507 -19.188507 -2.6978246e-06 -6.74729e-06 -3.2012854e-06 1.8551015e-06 -19.188507 0 855100 -19.188507 -19.188507 2.8369019e-06 8.1445264e-06 -2.1729247e-06 2.5391041e-06 -19.188507 0 855200 -19.188507 -19.188507 -2.5375089e-07 -6.0510468e-07 8.0380185e-08 -2.3652819e-07 -19.188507 0 855300 -19.188507 -19.188507 5.5659774e-07 1.2459784e-06 2.7766025e-07 1.4615455e-07 -19.188507 0 855338 -19.188507 -19.188507 2.4424102e-10 -4.4769985e-11 8.3552606e-10 -5.8033001e-11 -19.188507 0 Loop time of 8.76014 on 1 procs for 1414 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1875757196 -19.1885066351 -19.1885066351 Force two-norm initial, final = 0.17553 7.35677e-11 Force max component initial, final = 0.172636 1.35717e-11 Final line search alpha, max atom move = 0.5 6.78585e-12 Iterations, force evaluations = 1414 2824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4579 | 8.4579 | 8.4579 | 0.0 | 96.55 Neigh | 0.032423 | 0.032423 | 0.032423 | 0.0 | 0.37 Comm | 0.06902 | 0.06902 | 0.06902 | 0.0 | 0.79 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.0015957 | 0.0015957 | 0.0015957 | 0.0 | 0.02 Other | | 0.1989 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855338 -19.180192 -19.180192 10.577353 -2.4011928 0.17808619 33.955166 -19.180192 0 855400 -19.180812 -19.180812 0.63955784 2.5256982 -0.12881999 -0.47820474 -19.180812 0 855500 -19.180839 -19.180839 -0.11905159 -0.11660993 0.053670798 -0.29421562 -19.180839 0 855600 -19.180839 -19.180839 0.0064918023 -0.13355131 0.10038582 0.052640902 -19.180839 0 855700 -19.180839 -19.180839 0.040482041 -0.015849393 0.12523156 0.012063958 -19.180839 0 855800 -19.180839 -19.180839 -0.016502196 -0.018675407 0.019701898 -0.050533079 -19.180839 0 855900 -19.180839 -19.180839 -0.0048023626 0.0093285209 -0.00072411953 -0.023011489 -19.180839 0 856000 -19.180839 -19.180839 0.011883528 0.035294328 0.001082435 -0.0007261792 -19.180839 0 856100 -19.180839 -19.180839 -0.00032511703 0.00048490066 -0.00082133169 -0.00063892006 -19.180839 0 856200 -19.180839 -19.180839 -8.5290467e-05 -0.00054592508 0.00022254435 6.7509329e-05 -19.180839 0 856300 -19.180839 -19.180839 5.2399214e-05 7.7981443e-05 1.5662387e-05 6.3553814e-05 -19.180839 0 856393 -19.180839 -19.180839 6.4987451e-08 -8.7588339e-06 5.1894752e-08 8.9019015e-06 -19.180839 0 Loop time of 6.45771 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1801915484 -19.1808394161 -19.1808394161 Force two-norm initial, final = 0.145733 5.30902e-08 Force max component initial, final = 0.143237 3.7552e-08 Final line search alpha, max atom move = 1 3.7552e-08 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2099 | 6.2099 | 6.2099 | 0.0 | 96.16 Neigh | 0.046963 | 0.046963 | 0.046963 | 0.0 | 0.73 Comm | 0.052755 | 0.052755 | 0.052755 | 0.0 | 0.82 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.0011225 | 0.0011225 | 0.0011225 | 0.0 | 0.02 Other | | 0.1467 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856393 -19.174303 -19.174303 8.4231199 -2.1409889 0.22929883 27.18105 -19.174303 0 856400 -19.174588 -19.174588 1.426666 0.34844913 -0.11583771 4.0473867 -19.174588 0 856500 -19.174723 -19.174723 -0.016648899 0.0060999811 -0.004174656 -0.051872022 -19.174723 0 856600 -19.174724 -19.174724 -0.0088061229 -0.0034106481 1.8355756e-05 -0.023026076 -19.174724 0 856700 -19.174724 -19.174724 -0.0013456548 -0.0044992288 0.00093872245 -0.00047645785 -19.174724 0 856800 -19.174724 -19.174724 2.2994946e-05 4.5171246e-05 7.7414988e-06 1.6072093e-05 -19.174724 0 856865 -19.174724 -19.174724 1.1611872e-05 -4.5230272e-05 4.6619758e-05 3.3446129e-05 -19.174724 0 Loop time of 2.99305 on 1 procs for 472 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1743033616 -19.1747241178 -19.1747241178 Force two-norm initial, final = 0.116743 3.10394e-07 Force max component initial, final = 0.114705 1.96792e-07 Final line search alpha, max atom move = 1 1.96792e-07 Iterations, force evaluations = 472 943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8675 | 2.8675 | 2.8675 | 0.0 | 95.81 Neigh | 0.032449 | 0.032449 | 0.032449 | 0.0 | 1.08 Comm | 0.024924 | 0.024924 | 0.024924 | 0.0 | 0.83 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.02 Other | | 0.0675 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856865 -19.169833 -19.169833 6.3124241 -1.8364276 0.14945312 20.624247 -19.169833 0 856900 -19.170055 -19.170055 0.31151232 -1.2431453 1.6445919 0.53309038 -19.170055 0 857000 -19.170077 -19.170077 -0.39290517 -0.27637279 -0.21195065 -0.69039208 -19.170077 0 857100 -19.170078 -19.170078 0.12308422 0.011195114 -0.037945893 0.39600344 -19.170078 0 857200 -19.170078 -19.170078 -0.00044786032 0.03001089 0.036813045 -0.068167516 -19.170078 0 857300 -19.170079 -19.170079 -0.0039325416 -0.010785003 -0.0059470217 0.0049344001 -19.170079 0 857400 -19.170079 -19.170079 -9.5126137e-05 -3.7989054e-05 -4.2414693e-05 -0.00020497466 -19.170079 0 857500 -19.170079 -19.170079 0.00010528185 0.00013084004 0.00021922323 -3.4217705e-05 -19.170079 0 857600 -19.170079 -19.170079 2.023797e-05 8.738313e-06 -1.6753544e-05 6.8729139e-05 -19.170079 0 857700 -19.170079 -19.170079 2.097973e-08 -1.2749994e-07 -1.0004414e-08 2.0044355e-07 -19.170079 0 857706 -19.170079 -19.170079 -8.0012316e-08 -1.2211001e-07 -1.0427985e-07 -1.3647083e-08 -19.170079 0 Loop time of 5.24603 on 1 procs for 841 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.169832776 -19.1700785137 -19.1700785137 Force two-norm initial, final = 0.0886643 1.00305e-09 Force max component initial, final = 0.0870622 5.15604e-10 Final line search alpha, max atom move = 1 5.15604e-10 Iterations, force evaluations = 841 1679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.06 | 5.06 | 5.06 | 0.0 | 96.45 Neigh | 0.023314 | 0.023314 | 0.023314 | 0.0 | 0.44 Comm | 0.04166 | 0.04166 | 0.04166 | 0.0 | 0.79 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.02 Other | | 0.1199 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857706 -19.166713 -19.166713 4.3130616 -1.3047018 0.068430974 14.175455 -19.166713 0 857800 -19.16683 -19.16683 0.09721765 0.25670553 0.0096194818 0.025327941 -19.16683 0 857900 -19.166832 -19.166832 0.026599134 0.010668552 -0.068255216 0.13738407 -19.166832 0 858000 -19.166832 -19.166832 -0.020279985 -0.046236458 0.0007411817 -0.015344677 -19.166832 0 858100 -19.166832 -19.166832 0.0030184636 0.003097576 0.0028730729 0.0030847418 -19.166832 0 858200 -19.166832 -19.166832 0.001857679 0.0018138091 0.0018777707 0.0018814573 -19.166832 0 858300 -19.166832 -19.166832 0.0027396503 0.0025864534 0.0027153249 0.0029171726 -19.166832 0 858400 -19.166832 -19.166832 0.0018629775 0.0017724519 0.0016212336 0.0021952469 -19.166832 0 858500 -19.166832 -19.166832 -0.0012467294 -0.0017687868 -0.0016560126 -0.00031538874 -19.166832 0 858600 -19.166832 -19.166832 2.0811083e-05 1.568787e-05 1.4972425e-05 3.1772955e-05 -19.166832 0 858700 -19.166832 -19.166832 -1.5854607e-06 -1.0380017e-06 -6.2529414e-07 -3.0930861e-06 -19.166832 0 858763 -19.166832 -19.166832 -4.5908677e-09 6.3405479e-08 -7.897461e-08 1.7965281e-09 -19.166832 0 Loop time of 6.68673 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1667126025 -19.1668323644 -19.1668323644 Force two-norm initial, final = 0.0609799 2.87587e-09 Force max component initial, final = 0.0598539 6.5908e-10 Final line search alpha, max atom move = 0.5 3.2954e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4683 | 6.4683 | 6.4683 | 0.0 | 96.73 Neigh | 0.010213 | 0.010213 | 0.010213 | 0.0 | 0.15 Comm | 0.052687 | 0.052687 | 0.052687 | 0.0 | 0.79 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.00 Modify | 0.0011835 | 0.0011835 | 0.0011835 | 0.0 | 0.02 Other | | 0.1542 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858763 -19.164903 -19.164903 2.3668857 -0.93241932 -0.068948205 8.1020245 -19.164903 0 858800 -19.164941 -19.164941 0.14936004 -0.46198385 1.3083374 -0.39827347 -19.164941 0 858900 -19.164943 -19.164943 0.0002937387 -0.0018980384 0.0023448188 0.00043443567 -19.164943 0 859000 -19.164943 -19.164943 0.0019319064 -0.00032672872 0.0070599385 -0.00093749064 -19.164943 0 859100 -19.164943 -19.164943 0.0015905047 -0.00055989409 0.0048023097 0.00052909847 -19.164943 0 859200 -19.164943 -19.164943 0.00025709076 -0.00061293012 0.00030270395 0.0010814985 -19.164943 0 859283 -19.164943 -19.164943 1.0587533e-05 1.5239047e-05 9.5192328e-06 7.0043193e-06 -19.164943 0 Loop time of 3.20713 on 1 procs for 520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1649029263 -19.1649433433 -19.1649433433 Force two-norm initial, final = 0.0349456 9.6824e-08 Force max component initial, final = 0.0342155 6.43625e-08 Final line search alpha, max atom move = 1 6.43625e-08 Iterations, force evaluations = 520 1037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0979 | 3.0979 | 3.0979 | 0.0 | 96.59 Neigh | 0.0090227 | 0.0090227 | 0.0090227 | 0.0 | 0.28 Comm | 0.025634 | 0.025634 | 0.025634 | 0.0 | 0.80 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.00 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.02 Other | | 0.07391 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859283 -19.164382 -19.164382 0.82740936 0.029145065 -0.066295399 2.5193784 -19.164382 0 859300 -19.164386 -19.164386 -0.024257278 0.031674589 -0.089542888 -0.014903535 -19.164386 0 859400 -19.164386 -19.164386 0.022718777 0.02840594 0.10668989 -0.066939493 -19.164386 0 859500 -19.164386 -19.164386 -0.0025755794 0.0036718654 -0.020849723 0.0094511189 -19.164386 0 859600 -19.164386 -19.164386 0.00058239836 -0.00024436261 0.0043464841 -0.0023549264 -19.164386 0 859700 -19.164386 -19.164386 0.00016648594 0.00046889245 -0.00021872515 0.0002492905 -19.164386 0 859800 -19.164386 -19.164386 3.2699362e-07 2.1923355e-06 -5.3876949e-07 -6.7258516e-07 -19.164386 0 859900 -19.164386 -19.164386 4.966175e-07 1.5570918e-07 9.1386874e-07 4.2027458e-07 -19.164386 0 860000 -19.164386 -19.164386 -4.119072e-10 -4.3487799e-10 -4.3820162e-10 -3.6264201e-10 -19.164386 0 860005 -19.164386 -19.164386 1.8060265e-10 1.0534724e-10 3.2931953e-10 1.0714117e-10 -19.164386 0 Loop time of 4.55356 on 1 procs for 722 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1643823961 -19.1643861718 -19.1643861718 Force two-norm initial, final = 0.0107906 1.74611e-12 Force max component initial, final = 0.0106406 1.39092e-12 Final line search alpha, max atom move = 1 1.39092e-12 Iterations, force evaluations = 722 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.408 | 4.408 | 4.408 | 0.0 | 96.80 Neigh | 0.0037076 | 0.0037076 | 0.0037076 | 0.0 | 0.08 Comm | 0.03565 | 0.03565 | 0.03565 | 0.0 | 0.78 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.02 Other | | 0.1052 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860005 -19.165127 -19.165127 -0.83612403 0.38441512 0.09346779 -2.986255 -19.165127 0 860100 -19.165133 -19.165133 -3.2768971e-05 0.020366438 0.028979036 -0.049443781 -19.165133 0 860200 -19.165133 -19.165133 -0.0045853263 -0.013305322 -0.010552253 0.010101597 -19.165133 0 860300 -19.165133 -19.165133 0.0080996989 0.014066179 0.014184089 -0.0039511714 -19.165133 0 860400 -19.165133 -19.165133 -0.00011946838 -0.00063824166 0.00022531584 5.4520678e-05 -19.165133 0 860500 -19.165133 -19.165133 -3.435238e-05 9.2341716e-05 -0.0003755575 0.00018015865 -19.165133 0 860600 -19.165133 -19.165133 0.00013280032 0.00011872496 0.00018649838 9.3177613e-05 -19.165133 0 860630 -19.165133 -19.165133 0.00020255996 -0.0005878808 0.00066384942 0.00053171127 -19.165133 0 Loop time of 3.83096 on 1 procs for 625 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1651268684 -19.1651328984 -19.1651328984 Force two-norm initial, final = 0.0129236 4.42046e-06 Force max component initial, final = 0.0126128 2.80376e-06 Final line search alpha, max atom move = 1 2.80376e-06 Iterations, force evaluations = 625 1249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7085 | 3.7085 | 3.7085 | 0.0 | 96.80 Neigh | 0.00229 | 0.00229 | 0.00229 | 0.0 | 0.06 Comm | 0.03009 | 0.03009 | 0.03009 | 0.0 | 0.79 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.02 Other | | 0.0891 | | | 2.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860630 -19.167152 -19.167152 -2.6147299 0.74002391 0.057958301 -8.6421719 -19.167152 0 860700 -19.167197 -19.167197 0.2618914 0.47209221 0.14685742 0.16672457 -19.167197 0 860800 -19.167199 -19.167199 0.039672731 2.9331331e-05 0.24111574 -0.12212688 -19.167199 0 860900 -19.167199 -19.167199 -0.13630584 -0.196474 -0.085271247 -0.12717228 -19.167199 0 861000 -19.1672 -19.1672 0.15260913 -0.12573048 0.28531921 0.29823865 -19.1672 0 861100 -19.1672 -19.1672 0.012579863 0.0064451603 -0.0011698739 0.032464302 -19.1672 0 861200 -19.1672 -19.1672 0.0054079005 0.0027679301 0.0060215292 0.0074342422 -19.1672 0 861300 -19.1672 -19.1672 0.0034089177 0.0031310031 0.0052442889 0.001851461 -19.1672 0 861368 -19.1672 -19.1672 1.2208872e-05 -2.2310646e-05 7.2213606e-05 -1.3276343e-05 -19.1672 0 Loop time of 4.616 on 1 procs for 738 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1671524403 -19.1672001835 -19.1672001835 Force two-norm initial, final = 0.0371577 8.21984e-07 Force max component initial, final = 0.0365 3.04962e-07 Final line search alpha, max atom move = 1 3.04962e-07 Iterations, force evaluations = 738 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4591 | 4.4591 | 4.4591 | 0.0 | 96.60 Neigh | 0.014807 | 0.014807 | 0.014807 | 0.0 | 0.32 Comm | 0.03619 | 0.03619 | 0.03619 | 0.0 | 0.78 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.02 Other | | 0.1049 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861368 -19.170495 -19.170495 -4.4152208 1.0549697 -0.20720412 -14.093428 -19.170495 0 861400 -19.170611 -19.170611 -0.2567229 -0.2939719 -0.30062269 -0.17557412 -19.170611 0 861500 -19.170624 -19.170624 -0.084308829 0.0086095089 -0.096477397 -0.1650586 -19.170624 0 861600 -19.170624 -19.170624 -0.0027551872 -0.011752557 -0.0050492649 0.0085362605 -19.170624 0 861700 -19.170624 -19.170624 -0.00036212924 -0.0004219692 0.00012507888 -0.00078949739 -19.170624 0 861760 -19.170624 -19.170624 1.4057398e-05 -1.1749594e-05 2.316701e-05 3.0754776e-05 -19.170624 0 Loop time of 2.49287 on 1 procs for 392 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1704950775 -19.1706241509 -19.1706241509 Force two-norm initial, final = 0.0605436 3.08418e-07 Force max component initial, final = 0.0595167 1.29877e-07 Final line search alpha, max atom move = 0.5 6.49383e-08 Iterations, force evaluations = 392 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3953 | 2.3953 | 2.3953 | 0.0 | 96.09 Neigh | 0.019966 | 0.019966 | 0.019966 | 0.0 | 0.80 Comm | 0.020433 | 0.020433 | 0.020433 | 0.0 | 0.82 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.02 Other | | 0.05666 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861760 -19.175209 -19.175209 -5.9535617 1.6353975 -0.10294572 -19.393137 -19.175209 0 861800 -19.175435 -19.175435 0.61805785 -1.8352543 3.1198483 0.56957953 -19.175435 0 861900 -19.175457 -19.175457 0.11372902 0.0059768629 -9.9761227e-05 0.33530995 -19.175457 0 862000 -19.175457 -19.175457 0.060533118 0.10537819 0.046531199 0.029689963 -19.175457 0 862100 -19.175457 -19.175457 -0.085055411 -0.16202329 -0.042649614 -0.050493331 -19.175457 0 862200 -19.175458 -19.175458 -0.0021943018 0.0014716595 -0.010531615 0.0024770496 -19.175458 0 862300 -19.175458 -19.175458 -0.0029499362 -0.0069471082 -0.00088043073 -0.0010222696 -19.175458 0 862348 -19.175458 -19.175458 -4.1234898e-05 -4.263943e-05 -3.6708644e-05 -4.435662e-05 -19.175458 0 Loop time of 3.64426 on 1 procs for 588 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1752090394 -19.1754577582 -19.1754577582 Force two-norm initial, final = 0.0833577 3.88473e-07 Force max component initial, final = 0.0818823 1.87283e-07 Final line search alpha, max atom move = 1 1.87283e-07 Iterations, force evaluations = 588 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5096 | 3.5096 | 3.5096 | 0.0 | 96.30 Neigh | 0.021907 | 0.021907 | 0.021907 | 0.0 | 0.60 Comm | 0.029402 | 0.029402 | 0.029402 | 0.0 | 0.81 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.02 Other | | 0.08253 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862348 -19.181358 -19.181358 -7.7217932 1.8073654 -0.16497226 -24.807773 -19.181358 0 862400 -19.181754 -19.181754 0.48504285 -1.3565244 3.0926116 -0.28095857 -19.181754 0 862500 -19.181771 -19.181771 0.20069821 -0.056083055 0.075207909 0.58296977 -19.181771 0 862600 -19.181771 -19.181771 -0.03124923 -0.032409608 0.038010098 -0.099348181 -19.181771 0 862700 -19.181771 -19.181771 0.004195597 0.017104678 -0.01713738 0.012619493 -19.181771 0 862800 -19.181771 -19.181771 0.0020571686 0.012659944 -0.00032797786 -0.0061604606 -19.181771 0 862900 -19.181771 -19.181771 8.4073342e-05 -0.00042460326 0.0001780926 0.00049873069 -19.181771 0 863000 -19.181771 -19.181771 -0.0010613234 -0.00072823264 -0.0020613653 -0.00039437222 -19.181771 0 863060 -19.181771 -19.181771 -3.9788603e-05 -4.1447513e-05 -3.8868483e-05 -3.9049812e-05 -19.181771 0 Loop time of 4.52269 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1813580985 -19.1817712819 -19.1817712819 Force two-norm initial, final = 0.106513 1.0773e-06 Force max component initial, final = 0.104718 2.04346e-07 Final line search alpha, max atom move = 0.5 1.02173e-07 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3422 | 4.3422 | 4.3422 | 0.0 | 96.01 Neigh | 0.039225 | 0.039225 | 0.039225 | 0.0 | 0.87 Comm | 0.036944 | 0.036944 | 0.036944 | 0.0 | 0.82 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.0013494 | 0.0013494 | 0.0013494 | 0.0 | 0.03 Other | | 0.1028 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863060 -19.189028 -19.189028 -9.3946683 1.8545505 -0.074006597 -29.964549 -19.189028 0 863100 -19.189594 -19.189594 3.3168545 5.5068067 0.73957839 3.7041785 -19.189594 0 863200 -19.189644 -19.189644 -0.26316213 0.080755062 -0.39114796 -0.47909348 -19.189644 0 863300 -19.189645 -19.189645 -0.076233438 0.0039221222 -0.034898282 -0.19772415 -19.189645 0 863400 -19.189645 -19.189645 0.019362075 0.050564754 0.081413929 -0.073892458 -19.189645 0 863500 -19.189645 -19.189645 -0.017165751 0.015579573 -0.006915577 -0.060161249 -19.189645 0 863600 -19.189645 -19.189645 0.040957247 0.04840301 0.040745605 0.033723126 -19.189645 0 863700 -19.189645 -19.189645 0.0044143306 0.033119697 0.0014758086 -0.021352514 -19.189645 0 863800 -19.189645 -19.189645 -0.0007278415 -0.0011884542 -0.0025989229 0.0016038525 -19.189645 0 863900 -19.189645 -19.189645 0.00021912909 -0.0015127145 -0.00076394455 0.0029340464 -19.189645 0 864000 -19.189645 -19.189645 -7.1398217e-06 -5.6255355e-05 -8.0808205e-05 0.00011564409 -19.189645 0 864100 -19.189645 -19.189645 9.2507038e-07 7.8560377e-07 -1.953432e-06 3.9430394e-06 -19.189645 0 864122 -19.189645 -19.189645 2.4095026e-09 -2.3308487e-07 5.0610446e-07 -2.6579109e-07 -19.189645 0 Loop time of 6.63477 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1890281932 -19.1896451917 -19.1896451917 Force two-norm initial, final = 0.128552 7.61888e-09 Force max component initial, final = 0.126445 2.13492e-09 Final line search alpha, max atom move = 0.5 1.06746e-09 Iterations, force evaluations = 1062 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3813 | 6.3813 | 6.3813 | 0.0 | 96.18 Neigh | 0.045123 | 0.045123 | 0.045123 | 0.0 | 0.68 Comm | 0.054581 | 0.054581 | 0.054581 | 0.0 | 0.82 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.00 Modify | 0.0011742 | 0.0011742 | 0.0011742 | 0.0 | 0.02 Other | | 0.1523 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864122 -19.198299 -19.198299 -10.960761 1.9020487 0.1550199 -34.939351 -19.198299 0 864200 -19.199146 -19.199146 0.11107941 -0.28706554 0.65127638 -0.030972627 -19.199146 0 864300 -19.19916 -19.19916 0.029340271 0.11583908 -0.014085083 -0.013733186 -19.19916 0 864400 -19.199161 -19.199161 0.0067351522 0.0043897317 0.0073368592 0.0084788657 -19.199161 0 864500 -19.199161 -19.199161 -0.012506024 -0.037120348 0.0070185948 -0.0074163194 -19.199161 0 864600 -19.199161 -19.199161 -0.0064321066 -0.0078837807 0.0020061699 -0.013418709 -19.199161 0 864700 -19.199161 -19.199161 -9.6409796e-05 0.00031544928 -0.00012726762 -0.00047741105 -19.199161 0 864800 -19.199161 -19.199161 -0.0015982332 -0.0018596368 -0.0017628544 -0.0011722086 -19.199161 0 864900 -19.199161 -19.199161 0.00094207183 0.0011770454 0.00035430619 0.0012948638 -19.199161 0 865000 -19.199161 -19.199161 4.0303236e-05 3.2364606e-05 4.8758686e-05 3.9786417e-05 -19.199161 0 865081 -19.199161 -19.199161 -1.4848917e-05 -1.3359181e-05 -1.2947291e-05 -1.824028e-05 -19.199161 0 Loop time of 6.04586 on 1 procs for 959 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1982992788 -19.1991608035 -19.1991608035 Force two-norm initial, final = 0.149826 1.15492e-07 Force max component initial, final = 0.147379 7.69405e-08 Final line search alpha, max atom move = 1 7.69405e-08 Iterations, force evaluations = 959 1913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8045 | 5.8045 | 5.8045 | 0.0 | 96.01 Neigh | 0.050557 | 0.050557 | 0.050557 | 0.0 | 0.84 Comm | 0.050236 | 0.050236 | 0.050236 | 0.0 | 0.83 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.0010605 | 0.0010605 | 0.0010605 | 0.0 | 0.02 Other | | 0.1393 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865081 -19.209239 -19.209239 -12.690603 1.5274515 0.18489065 -39.784152 -19.209239 0 865100 -19.210174 -19.210174 0.31585589 1.6409786 0.028354577 -0.72176548 -19.210174 0 865200 -19.210377 -19.210377 -2.2411332 -2.4724533 -2.0560894 -2.1948568 -19.210377 0 865300 -19.210382 -19.210382 -0.0056207949 -0.083937271 0.069633069 -0.0025581828 -19.210382 0 865400 -19.210382 -19.210382 0.0020344404 -0.005986173 0.0042992076 0.0077902867 -19.210382 0 865500 -19.210382 -19.210382 -0.00041713833 -0.00044786086 -0.00037426547 -0.00042928867 -19.210382 0 865600 -19.210382 -19.210382 1.0312071e-05 7.1953543e-05 1.061227e-05 -5.1629601e-05 -19.210382 0 865604 -19.210382 -19.210382 -0.00014799579 -0.00010758564 -4.3823011e-05 -0.00029257872 -19.210382 0 Loop time of 3.27249 on 1 procs for 523 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.209238762 -19.2103823319 -19.2103823319 Force two-norm initial, final = 0.170455 1.33552e-06 Force max component initial, final = 0.167739 1.23359e-06 Final line search alpha, max atom move = 1 1.23359e-06 Iterations, force evaluations = 523 1045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1309 | 3.1309 | 3.1309 | 0.0 | 95.67 Neigh | 0.03817 | 0.03817 | 0.03817 | 0.0 | 1.17 Comm | 0.027907 | 0.027907 | 0.027907 | 0.0 | 0.85 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.02 Other | | 0.07478 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865604 -19.221859 -19.221859 -14.704475 0.5733873 0.10559079 -44.792405 -19.221859 0 865700 -19.223304 -19.223304 -0.02272927 0.062569373 -0.058389111 -0.072368073 -19.223304 0 865800 -19.223311 -19.223311 0.022335396 0.090077964 -0.022374177 -0.00069760039 -19.223311 0 865900 -19.223311 -19.223311 0.006361953 0.0083906909 0.008344431 0.0023507371 -19.223311 0 866000 -19.223311 -19.223311 -0.0050752156 -0.016136288 0.0062717541 -0.0053611126 -19.223311 0 866100 -19.223311 -19.223311 -0.0048610028 0.012549021 -0.011885669 -0.01524636 -19.223311 0 866200 -19.223311 -19.223311 -0.00079864952 -0.001680305 -0.00097658041 0.00026093691 -19.223311 0 866300 -19.223311 -19.223311 -0.0011120195 -0.0013235711 -0.00040174569 -0.0016107417 -19.223311 0 866400 -19.223311 -19.223311 -0.0015670749 -0.0018926118 -0.00082039636 -0.0019882164 -19.223311 0 866500 -19.223311 -19.223311 -0.00028018999 -0.00033650417 -0.00022341165 -0.00028065416 -19.223311 0 866600 -19.223311 -19.223311 -6.9981595e-07 3.6759006e-07 -9.8012606e-07 -1.4869118e-06 -19.223311 0 866671 -19.223311 -19.223311 2.8085556e-08 -2.1503338e-08 8.7212997e-08 1.8547007e-08 -19.223311 0 Loop time of 6.80863 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2218589315 -19.2233111567 -19.2233111567 Force two-norm initial, final = 0.191689 9.76382e-10 Force max component initial, final = 0.188757 3.67329e-10 Final line search alpha, max atom move = 0.5 1.83665e-10 Iterations, force evaluations = 1067 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5447 | 6.5447 | 6.5447 | 0.0 | 96.12 Neigh | 0.050716 | 0.050716 | 0.050716 | 0.0 | 0.74 Comm | 0.05593 | 0.05593 | 0.05593 | 0.0 | 0.82 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0011833 | 0.0011833 | 0.0011833 | 0.0 | 0.02 Other | | 0.1558 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 57 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866671 -19.236075 -19.236075 -15.883432 -0.30245445 0.54774334 -47.895586 -19.236075 0 866700 -19.237605 -19.237605 -2.9232029 -9.2502831 -0.67195541 1.1526298 -19.237605 0 866800 -19.237786 -19.237786 -0.68243664 -2.8092089 -1.4062356 2.1681346 -19.237786 0 866900 -19.237798 -19.237798 -0.056811458 -0.027400947 -0.12041507 -0.022618355 -19.237798 0 867000 -19.237799 -19.237799 0.076863318 0.037085785 0.15764479 0.035859379 -19.237799 0 867100 -19.237799 -19.237799 0.0053879102 -0.049378507 0.088860661 -0.023318423 -19.237799 0 867200 -19.237799 -19.237799 0.021074919 0.034276229 -0.0074750557 0.036423585 -19.237799 0 867300 -19.237799 -19.237799 0.0018270647 0.00025630633 0.002391647 0.0028332409 -19.237799 0 867393 -19.237799 -19.237799 -5.0018064e-06 -3.3120425e-05 2.497196e-05 -6.8569542e-06 -19.237799 0 Loop time of 4.60403 on 1 procs for 722 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2360749548 -19.2377990196 -19.2377990196 Force two-norm initial, final = 0.205001 1.31389e-06 Force max component initial, final = 0.201717 2.67113e-07 Final line search alpha, max atom move = 0.5 1.33557e-07 Iterations, force evaluations = 722 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3719 | 4.3719 | 4.3719 | 0.0 | 94.96 Neigh | 0.084053 | 0.084053 | 0.084053 | 0.0 | 1.83 Comm | 0.042166 | 0.042166 | 0.042166 | 0.0 | 0.92 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.00 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.02 Other | | 0.1049 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 91 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867393 -19.25152 -19.25152 -16.916843 -1.9305845 1.1254658 -49.945409 -19.25152 0 867400 -19.25279 -19.25279 -1.0735452 -2.3243024 -2.5293846 1.6330513 -19.25279 0 867500 -19.253431 -19.253431 0.17716563 0.011798544 0.4552992 0.064399158 -19.253431 0 867600 -19.25344 -19.25344 0.23149326 0.4481673 0.070204599 0.17610788 -19.25344 0 867700 -19.253441 -19.253441 -0.14110122 -0.11724792 -0.31878535 0.012729613 -19.253441 0 867800 -19.253441 -19.253441 -0.018015104 -0.023138588 -0.011941249 -0.018965475 -19.253441 0 867900 -19.253441 -19.253441 0.015351862 0.023448339 0.018411022 0.004196225 -19.253441 0 868000 -19.253441 -19.253441 -0.0071010213 -0.0049445959 -0.016743065 0.00038459653 -19.253441 0 868100 -19.253441 -19.253441 -9.3033514e-05 -0.0012892789 -0.0018429862 0.0028531645 -19.253441 0 868200 -19.253441 -19.253441 -2.6271962e-06 -8.5695937e-06 -4.7724233e-05 4.8412239e-05 -19.253441 0 868234 -19.253441 -19.253441 -3.7944018e-05 5.8086716e-05 -5.2187356e-05 -0.00011973142 -19.253441 0 Loop time of 5.39194 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2515198668 -19.2534412759 -19.2534412759 Force two-norm initial, final = 0.213943 8.11567e-07 Force max component initial, final = 0.210222 5.03987e-07 Final line search alpha, max atom move = 1 5.03987e-07 Iterations, force evaluations = 841 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1352 | 5.1352 | 5.1352 | 0.0 | 95.24 Neigh | 0.087963 | 0.087963 | 0.087963 | 0.0 | 1.63 Comm | 0.046714 | 0.046714 | 0.046714 | 0.0 | 0.87 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.02 Other | | 0.1209 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 98 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868234 -19.267513 -19.267513 -17.037453 -3.8479461 2.239399 -49.503812 -19.267513 0 868300 -19.269358 -19.269358 1.4174907 5.579508 -0.22271015 -1.1043258 -19.269358 0 868400 -19.269435 -19.269435 -0.056341435 -0.16916907 -0.11246556 0.11261033 -19.269435 0 868500 -19.269436 -19.269436 -0.077788112 -0.062374775 -0.0032672737 -0.16772229 -19.269436 0 868600 -19.269436 -19.269436 -0.00020208455 2.4016228e-05 -0.00025143786 -0.00037883201 -19.269436 0 868700 -19.269436 -19.269436 0.020259011 0.030308387 0.01514847 0.015320177 -19.269436 0 868800 -19.269436 -19.269436 0.00085453614 -0.0002343114 0.0023161681 0.00048175175 -19.269436 0 868900 -19.269436 -19.269436 0.00017021389 0.00052868374 0.00042352061 -0.00044156267 -19.269436 0 868940 -19.269436 -19.269436 -3.8424166e-06 5.7933278e-07 6.1449058e-06 -1.8251488e-05 -19.269436 0 Loop time of 4.48506 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2675128421 -19.2694360149 -19.2694360149 Force two-norm initial, final = 0.212667 8.44914e-07 Force max component initial, final = 0.208231 1.88203e-07 Final line search alpha, max atom move = 0.5 9.41015e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2683 | 4.2683 | 4.2683 | 0.0 | 95.17 Neigh | 0.075929 | 0.075929 | 0.075929 | 0.0 | 1.69 Comm | 0.039013 | 0.039013 | 0.039013 | 0.0 | 0.87 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.00 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.02 Other | | 0.1008 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868940 -19.282772 -19.282772 -15.958149 -6.2778108 3.8274717 -45.424107 -19.282772 0 869000 -19.284348 -19.284348 0.4150702 3.6975944 -0.90642164 -1.5459622 -19.284348 0 869100 -19.2844 -19.2844 0.64396686 0.34868207 -0.45273628 2.0359548 -19.2844 0 869200 -19.284412 -19.284412 -0.14513341 -0.2633608 -0.61755272 0.44551329 -19.284412 0 869300 -19.284418 -19.284418 -0.085236015 -0.32387481 -0.15213503 0.22030179 -19.284418 0 869400 -19.284418 -19.284418 -0.068335858 -0.053173917 -0.063659129 -0.088174527 -19.284418 0 869500 -19.284418 -19.284418 -0.05312495 -0.046945275 -0.043415092 -0.069014483 -19.284418 0 869600 -19.284418 -19.284418 -0.0059997387 -0.0090903825 -0.0096613429 0.00075250911 -19.284418 0 869700 -19.284418 -19.284418 -0.00080760024 -0.0071249686 0.0059810105 -0.0012788427 -19.284418 0 869800 -19.284418 -19.284418 0.014795339 0.018219413 -0.0034480096 0.029614612 -19.284418 0 869900 -19.284418 -19.284418 -0.00080324251 -0.0017269224 0.0028773815 -0.0035601867 -19.284418 0 870000 -19.284418 -19.284418 -0.0042791811 0.0004804051 0.0028882604 -0.016206209 -19.284418 0 870100 -19.284418 -19.284418 0.00013232135 0.00041665496 -0.0019339611 0.0019142702 -19.284418 0 870200 -19.284418 -19.284418 0.00026995927 -4.6750784e-05 0.0010347382 -0.00017810959 -19.284418 0 870271 -19.284418 -19.284418 -7.3595231e-06 -3.3032743e-05 -2.8058938e-05 3.9013111e-05 -19.284418 0 Loop time of 8.37321 on 1 procs for 1331 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2827719896 -19.2844183341 -19.2844183341 Force two-norm initial, final = 0.196828 2.75011e-07 Force max component initial, final = 0.190955 1.64023e-07 Final line search alpha, max atom move = 1 1.64023e-07 Iterations, force evaluations = 1331 2659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.003 | 8.003 | 8.003 | 0.0 | 95.58 Neigh | 0.10896 | 0.10896 | 0.10896 | 0.0 | 1.30 Comm | 0.070877 | 0.070877 | 0.070877 | 0.0 | 0.85 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.00 Modify | 0.0014963 | 0.0014963 | 0.0014963 | 0.0 | 0.02 Other | | 0.1886 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 117 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870271 -19.295531 -19.295531 -13.355988 -8.896206 5.8982889 -37.070048 -19.295531 0 870300 -19.296489 -19.296489 0.2909715 4.2891019 -1.2060148 -2.2101726 -19.296489 0 870400 -19.296591 -19.296591 -0.48218904 -0.67259483 -0.11282236 -0.66114993 -19.296591 0 870500 -19.296602 -19.296602 0.30805436 0.40277006 0.42896282 0.092430208 -19.296602 0 870600 -19.296605 -19.296605 -0.051590027 -0.14647873 0.17806211 -0.18635346 -19.296605 0 870700 -19.296607 -19.296607 -0.043141275 -0.017110127 -0.01991825 -0.092395447 -19.296607 0 870800 -19.296608 -19.296608 -0.073891256 -0.12064459 -0.084594914 -0.01643426 -19.296608 0 870900 -19.296608 -19.296608 0.046218437 0.052985659 0.044391857 0.041277795 -19.296608 0 871000 -19.296608 -19.296608 0.0011008987 0.00015644764 0.005899989 -0.0027537407 -19.296608 0 871100 -19.296608 -19.296608 -0.00026188159 -0.00020176897 -0.0010899803 0.00050610444 -19.296608 0 871200 -19.296608 -19.296608 1.208488e-06 1.5368933e-06 2.2426545e-06 -1.5408372e-07 -19.296608 0 871300 -19.296608 -19.296608 -1.3185233e-07 -3.6249936e-07 -1.4355286e-07 1.1049522e-07 -19.296608 0 871327 -19.296608 -19.296608 1.4266433e-09 -4.9776222e-08 1.8295315e-08 3.5760837e-08 -19.296608 0 Loop time of 6.66375 on 1 procs for 1056 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2955311132 -19.2966079724 -19.2966079724 Force two-norm initial, final = 0.164811 3.32731e-10 Force max component initial, final = 0.155752 2.09053e-10 Final line search alpha, max atom move = 0.5 1.04526e-10 Iterations, force evaluations = 1056 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4039 | 6.4039 | 6.4039 | 0.0 | 96.10 Neigh | 0.05125 | 0.05125 | 0.05125 | 0.0 | 0.77 Comm | 0.055162 | 0.055162 | 0.055162 | 0.0 | 0.83 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0012443 | 0.0012443 | 0.0012443 | 0.0 | 0.02 Other | | 0.1519 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871327 -19.303863 -19.303863 -8.962568 -11.638419 8.4751821 -23.724468 -19.303863 0 871400 -19.304285 -19.304285 0.47403717 0.72760447 0.28965911 0.40484791 -19.304285 0 871500 -19.304296 -19.304296 0.1075655 0.13454539 0.13914708 0.049004016 -19.304296 0 871600 -19.3043 -19.3043 0.037270118 0.0020647624 0.032431036 0.077314556 -19.3043 0 871700 -19.3043 -19.3043 0.0085177175 0.041323873 0.012888862 -0.028659582 -19.3043 0 871800 -19.3043 -19.3043 -0.00019294515 0.00042562978 -0.0012422651 0.00023779982 -19.3043 0 871900 -19.3043 -19.3043 -0.0071830904 -0.013163628 0.0019258072 -0.010311451 -19.3043 0 872000 -19.3043 -19.3043 0.0010663628 -0.00066513344 0.00067447301 0.0031897488 -19.3043 0 872100 -19.3043 -19.3043 -0.0011892933 -6.3329197e-06 -0.00038046881 -0.0031810782 -19.3043 0 872162 -19.3043 -19.3043 -0.00013120172 -0.00013145312 -0.00014664246 -0.00011550956 -19.3043 0 Loop time of 5.30454 on 1 procs for 835 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3038625379 -19.3042999242 -19.3042999242 Force two-norm initial, final = 0.118132 9.70438e-07 Force max component initial, final = 0.0996377 6.15574e-07 Final line search alpha, max atom move = 1 6.15574e-07 Iterations, force evaluations = 835 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1066 | 5.1066 | 5.1066 | 0.0 | 96.27 Neigh | 0.033414 | 0.033414 | 0.033414 | 0.0 | 0.63 Comm | 0.042685 | 0.042685 | 0.042685 | 0.0 | 0.80 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.00 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.02 Other | | 0.1207 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872162 -19.306681 -19.306681 -2.8529292 -12.127716 10.986168 -7.4172394 -19.306681 0 872200 -19.306731 -19.306731 0.0060725417 0.23686737 -1.4891054 1.2704556 -19.306731 0 872300 -19.306733 -19.306733 -0.0052688673 -0.012071121 0.020728152 -0.024463633 -19.306733 0 872400 -19.306734 -19.306734 0.0014023873 0.0046804606 0.00083108153 -0.0013043804 -19.306734 0 872500 -19.306734 -19.306734 0.0003514875 0.00059402277 0.0018551081 -0.0013946684 -19.306734 0 872600 -19.306734 -19.306734 0.00033867765 0.00061113294 -1.4936899e-05 0.00041983689 -19.306734 0 872685 -19.306734 -19.306734 -0.00010080487 -5.1349215e-05 -0.00015111153 -9.9953864e-05 -19.306734 0 Loop time of 3.29757 on 1 procs for 523 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3066806046 -19.3067335078 -19.3067335078 Force two-norm initial, final = 0.0756861 7.9275e-07 Force max component initial, final = 0.0509202 6.34257e-07 Final line search alpha, max atom move = 1 6.34257e-07 Iterations, force evaluations = 523 1043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1837 | 3.1837 | 3.1837 | 0.0 | 96.55 Neigh | 0.011972 | 0.011972 | 0.011972 | 0.0 | 0.36 Comm | 0.026003 | 0.026003 | 0.026003 | 0.0 | 0.79 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.00 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.02 Other | | 0.07523 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872685 -19.30445 -19.30445 2.6320967 -11.930842 12.54052 7.2866125 -19.30445 0 872700 -19.304494 -19.304494 -0.34239957 -0.20189 -0.68656929 -0.13873943 -19.304494 0 872800 -19.304501 -19.304501 -0.15680635 -0.14325398 -0.18745652 -0.13970855 -19.304501 0 872900 -19.304501 -19.304501 -0.071597379 -0.010081484 -0.095609799 -0.10910085 -19.304501 0 873000 -19.304501 -19.304501 -0.0053935498 0.020180597 -0.012106752 -0.024254494 -19.304501 0 873100 -19.304501 -19.304501 0.007573414 -0.011645408 -0.0070070199 0.04137267 -19.304501 0 873200 -19.304501 -19.304501 0.0078487194 0.00035996677 0.0023974452 0.020788746 -19.304501 0 873300 -19.304501 -19.304501 0.0039555827 0.0015060444 0.0023102725 0.0080504311 -19.304501 0 873400 -19.304501 -19.304501 -2.5480135e-05 -0.00010581286 -3.2104486e-06 3.258291e-05 -19.304501 0 873500 -19.304501 -19.304501 -0.0019515531 -0.0023643444 -0.002642266 -0.000848049 -19.304501 0 873600 -19.304501 -19.304501 -5.7280936e-05 -0.00010735643 -9.2531561e-05 2.8045188e-05 -19.304501 0 873700 -19.304501 -19.304501 -1.0518678e-05 -3.3971347e-05 -3.1406414e-05 3.3821726e-05 -19.304501 0 873768 -19.304501 -19.304501 2.6326394e-07 -1.4144645e-06 6.297684e-07 1.5744879e-06 -19.304501 0 Loop time of 6.76217 on 1 procs for 1083 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3044501122 -19.3045011057 -19.3045011057 Force two-norm initial, final = 0.0790795 1.00853e-08 Force max component initial, final = 0.0526493 6.61005e-09 Final line search alpha, max atom move = 1 6.61005e-09 Iterations, force evaluations = 1083 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.541 | 6.541 | 6.541 | 0.0 | 96.73 Neigh | 0.011418 | 0.011418 | 0.011418 | 0.0 | 0.17 Comm | 0.053273 | 0.053273 | 0.053273 | 0.0 | 0.79 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.0011814 | 0.0011814 | 0.0011814 | 0.0 | 0.02 Other | | 0.155 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873768 -19.298955 -19.298955 7.0142906 -10.391291 13.325054 18.109109 -19.298955 0 873800 -19.299163 -19.299163 -0.094654203 -1.2828767 0.38632081 0.61259332 -19.299163 0 873900 -19.299184 -19.299184 -0.00027064508 0.024175675 0.0097093345 -0.034696945 -19.299184 0 874000 -19.299184 -19.299184 0.0077195059 0.015450418 -0.011432081 0.019140181 -19.299184 0 874100 -19.299184 -19.299184 -0.0051800264 -0.024557443 -0.035213883 0.044231246 -19.299184 0 874200 -19.299184 -19.299184 -0.0070711179 -0.011097716 -0.0043974663 -0.005718171 -19.299184 0 874300 -19.299184 -19.299184 0.00015191806 0.00073637789 -0.00036190654 8.1282847e-05 -19.299184 0 874400 -19.299184 -19.299184 0.00015093676 -2.5227229e-05 0.00020583327 0.00027220425 -19.299184 0 874474 -19.299184 -19.299184 -8.9532194e-10 2.3052785e-09 3.5875652e-09 -8.5788095e-09 -19.299184 0 Loop time of 4.40715 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.298954839 -19.2991844768 -19.2991844768 Force two-norm initial, final = 0.105021 4.36248e-09 Force max component initial, final = 0.0760334 8.85178e-10 Final line search alpha, max atom move = 0.5 4.42589e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.244 | 4.244 | 4.244 | 0.0 | 96.30 Neigh | 0.026021 | 0.026021 | 0.026021 | 0.0 | 0.59 Comm | 0.035728 | 0.035728 | 0.035728 | 0.0 | 0.81 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.02 Other | | 0.1004 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874474 -19.292129 -19.292129 8.6453686 -8.9167015 11.860894 22.991913 -19.292129 0 874500 -19.292446 -19.292446 0.54355995 -1.1049548 1.9949997 0.74063495 -19.292446 0 874600 -19.292483 -19.292483 -0.14025296 -0.17412242 -0.165429 -0.081207459 -19.292483 0 874700 -19.292483 -19.292483 -0.036244973 -0.012312014 0.043890206 -0.14031311 -19.292483 0 874800 -19.292483 -19.292483 -0.0054692144 -0.004664283 -0.0065065635 -0.0052367966 -19.292483 0 874900 -19.292483 -19.292483 -0.0028349165 -0.0012563628 -0.0051479691 -0.0021004175 -19.292483 0 875000 -19.292483 -19.292483 0.0021444958 0.0043266573 0.00045072397 0.0016561062 -19.292483 0 875070 -19.292483 -19.292483 -0.001354131 -0.00079166742 -0.0022591369 -0.0010115887 -19.292483 0 Loop time of 3.74163 on 1 procs for 596 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.292129111 -19.2924831035 -19.2924831035 Force two-norm initial, final = 0.116413 1.12183e-05 Force max component initial, final = 0.0965524 9.48799e-06 Final line search alpha, max atom move = 1 9.48799e-06 Iterations, force evaluations = 596 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5974 | 3.5974 | 3.5974 | 0.0 | 96.15 Neigh | 0.028226 | 0.028226 | 0.028226 | 0.0 | 0.75 Comm | 0.030228 | 0.030228 | 0.030228 | 0.0 | 0.81 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.00 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.02 Other | | 0.08494 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875070 -19.28534 -19.28534 8.683395 -7.4413903 10.17086 23.320715 -19.28534 0 875100 -19.285662 -19.285662 0.22450462 0.36205455 0.14604856 0.16541075 -19.285662 0 875200 -19.2857 -19.2857 0.0023109462 0.0027328686 -0.0051242062 0.0093241762 -19.2857 0 875300 -19.285701 -19.285701 0.032230468 0.056009462 0.076075891 -0.035393949 -19.285701 0 875400 -19.285701 -19.285701 0.0029486243 0.0077058262 0.004777207 -0.0036371602 -19.285701 0 875500 -19.285701 -19.285701 -0.0019137215 0.0016065054 -0.0024782347 -0.0048694353 -19.285701 0 875600 -19.285701 -19.285701 0.00038417912 0.00026467432 0.00026942453 0.0006184385 -19.285701 0 875700 -19.285701 -19.285701 -3.8103776e-05 0.00032830433 0.00017948718 -0.00062210285 -19.285701 0 875800 -19.285701 -19.285701 0.0027137341 0.0023048651 0.00062018527 0.005216152 -19.285701 0 875900 -19.285701 -19.285701 -7.0568533e-05 0.00012425809 5.080782e-05 -0.00038677151 -19.285701 0 876000 -19.285701 -19.285701 -1.7566156e-07 -2.1814337e-06 -5.9221291e-07 2.2466619e-06 -19.285701 0 876041 -19.285701 -19.285701 -2.5515744e-06 -2.2256391e-06 -9.499232e-07 -4.479161e-06 -19.285701 0 Loop time of 6.11826 on 1 procs for 971 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.285340471 -19.2857005623 -19.2857005623 Force two-norm initial, final = 0.112933 2.28196e-08 Force max component initial, final = 0.0979559 1.88132e-08 Final line search alpha, max atom move = 1 1.88132e-08 Iterations, force evaluations = 971 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9076 | 5.9076 | 5.9076 | 0.0 | 96.56 Neigh | 0.023898 | 0.023898 | 0.023898 | 0.0 | 0.39 Comm | 0.047686 | 0.047686 | 0.047686 | 0.0 | 0.78 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0011582 | 0.0011582 | 0.0011582 | 0.0 | 0.02 Other | | 0.1377 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43674 ave 43674 max 43674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43674 Ave neighs/atom = 376.5 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876041 -19.279406 -19.279406 7.7831819 -5.6410074 8.3405951 20.649958 -19.279406 0 876100 -19.279681 -19.279681 -0.11349981 -0.10808276 -0.10644598 -0.1259707 -19.279681 0 876200 -19.27969 -19.27969 -0.04354488 -0.041967757 -0.056658869 -0.032008016 -19.27969 0 876300 -19.27969 -19.27969 0.078169161 0.048138393 0.10756204 0.078807046 -19.27969 0 876400 -19.27969 -19.27969 -0.0042225517 -0.0075906019 0.017310682 -0.022387735 -19.27969 0 876500 -19.27969 -19.27969 -0.00027988235 -0.0057677827 0.0026673131 0.0022608225 -19.27969 0 876600 -19.27969 -19.27969 -9.9769678e-05 0.0026607525 -0.014118097 0.011158035 -19.27969 0 876700 -19.27969 -19.27969 -5.56631e-05 0.0031156994 -0.0017134143 -0.0015692744 -19.27969 0 876800 -19.27969 -19.27969 -0.00024680224 -0.00036493815 -0.00014323694 -0.00023223164 -19.27969 0 876869 -19.27969 -19.27969 -0.00075323357 0.00019925303 -0.00079962694 -0.0016593268 -19.27969 0 Loop time of 5.26951 on 1 procs for 828 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2794064213 -19.2796897985 -19.2796897985 Force two-norm initial, final = 0.0979583 7.84792e-06 Force max component initial, final = 0.0867584 6.97121e-06 Final line search alpha, max atom move = 1 6.97121e-06 Iterations, force evaluations = 828 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0713 | 5.0713 | 5.0713 | 0.0 | 96.24 Neigh | 0.035713 | 0.035713 | 0.035713 | 0.0 | 0.68 Comm | 0.042664 | 0.042664 | 0.042664 | 0.0 | 0.81 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.02 Other | | 0.1187 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44010 ave 44010 max 44010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44010 Ave neighs/atom = 379.397 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876869 -19.274758 -19.274758 6.0731007 -4.0244036 6.0353598 16.208346 -19.274758 0 876900 -19.274919 -19.274919 -3.2647235 -5.186452 -2.6715455 -1.9361729 -19.274919 0 877000 -19.274934 -19.274934 0.0092107727 -0.06418713 0.068618901 0.023200547 -19.274934 0 877100 -19.274934 -19.274934 0.014783978 0.0087879822 0.014190735 0.021373218 -19.274934 0 877200 -19.274934 -19.274934 -0.00031029275 -0.0051367492 0.00085516262 0.0033507083 -19.274934 0 877300 -19.274934 -19.274934 -0.0057336652 0.00046106536 0.00231419 -0.019976251 -19.274934 0 877400 -19.274934 -19.274934 -0.004277414 -0.0052029633 -0.0053815059 -0.0022477728 -19.274934 0 877500 -19.274934 -19.274934 -3.0148913e-05 -0.00057280208 -0.00028276897 0.00076512431 -19.274934 0 877524 -19.274934 -19.274934 -0.0015317111 -0.0016671345 -0.0019006843 -0.0010273146 -19.274934 0 Loop time of 4.09981 on 1 procs for 655 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2747579842 -19.2749343721 -19.2749343721 Force two-norm initial, final = 0.075767 1.16508e-05 Force max component initial, final = 0.0681123 7.98838e-06 Final line search alpha, max atom move = 1 7.98838e-06 Iterations, force evaluations = 655 1309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9508 | 3.9508 | 3.9508 | 0.0 | 96.36 Neigh | 0.021902 | 0.021902 | 0.021902 | 0.0 | 0.53 Comm | 0.033254 | 0.033254 | 0.033254 | 0.0 | 0.81 Output | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.01 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.02 Other | | 0.09275 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44298 ave 44298 max 44298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44298 Ave neighs/atom = 381.879 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877524 -19.271632 -19.271632 4.1621215 -2.6811325 4.1069743 11.060523 -19.271632 0 877600 -19.27171 -19.27171 -0.18148886 -0.63119024 0.38072527 -0.2940016 -19.27171 0 877700 -19.271714 -19.271714 0.07109036 -0.058793492 0.432922 -0.16085743 -19.271714 0 877800 -19.271714 -19.271714 -0.025500151 0.045040423 -0.038249313 -0.083291563 -19.271714 0 877900 -19.271714 -19.271714 -0.003453925 0.016097654 0.0082470393 -0.034706468 -19.271714 0 878000 -19.271715 -19.271715 -0.00033025927 4.0260798e-05 -0.00017270781 -0.00085833081 -19.271715 0 878100 -19.271715 -19.271715 -0.00013595482 -0.00018075425 -0.000172804 -5.4306198e-05 -19.271715 0 878200 -19.271715 -19.271715 -4.757533e-06 -2.389651e-05 1.8534029e-05 -8.9101186e-06 -19.271715 0 878230 -19.271715 -19.271715 -3.6883421e-10 -1.3660507e-08 1.1998404e-08 5.5560054e-10 -19.271715 0 Loop time of 4.43911 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2716321642 -19.2717145167 -19.2717145167 Force two-norm initial, final = 0.0516155 1.68541e-09 Force max component initial, final = 0.0464877 3.37641e-10 Final line search alpha, max atom move = 0.5 1.68821e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2876 | 4.2876 | 4.2876 | 0.0 | 96.59 Neigh | 0.015087 | 0.015087 | 0.015087 | 0.0 | 0.34 Comm | 0.03483 | 0.03483 | 0.03483 | 0.0 | 0.78 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.02 Other | | 0.1006 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44546 ave 44546 max 44546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44546 Ave neighs/atom = 384.017 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878230 -19.270149 -19.270149 1.8747897 -1.3994762 1.8022738 5.2215716 -19.270149 0 878300 -19.270168 -19.270168 -0.015504425 0.021668902 -0.023508597 -0.04467358 -19.270168 0 878400 -19.270168 -19.270168 0.0021513679 0.0010345146 0.016142055 -0.010722466 -19.270168 0 878500 -19.270168 -19.270168 -0.0012056778 6.8977355e-05 0.0019862905 -0.0056723014 -19.270168 0 878600 -19.270168 -19.270168 -0.00056468615 -0.00051581461 -0.00066038326 -0.00051786057 -19.270168 0 878700 -19.270168 -19.270168 -5.9783869e-05 -5.5350362e-06 -8.4771279e-05 -8.9045291e-05 -19.270168 0 878763 -19.270168 -19.270168 3.7511626e-06 7.2271816e-06 3.1610916e-06 8.6521445e-07 -19.270168 0 Loop time of 3.31713 on 1 procs for 533 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2701490603 -19.2701680431 -19.2701680431 Force two-norm initial, final = 0.0243273 4.38322e-08 Force max component initial, final = 0.0219492 3.03821e-08 Final line search alpha, max atom move = 1 3.03821e-08 Iterations, force evaluations = 533 1063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2049 | 3.2049 | 3.2049 | 0.0 | 96.62 Neigh | 0.010358 | 0.010358 | 0.010358 | 0.0 | 0.31 Comm | 0.026029 | 0.026029 | 0.026029 | 0.0 | 0.78 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.02 Other | | 0.07514 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44570 ave 44570 max 44570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44570 Ave neighs/atom = 384.224 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878763 -19.270328 -19.270328 -0.17039804 0.10954571 -0.15333801 -0.46740182 -19.270328 0 878800 -19.270328 -19.270328 0.0014235667 -0.029437711 0.021936209 0.011772202 -19.270328 0 878900 -19.270328 -19.270328 -0.0011696194 0.00081070976 -0.0078254955 0.0035059277 -19.270328 0 879000 -19.270328 -19.270328 -0.0031909532 0.0046278861 -0.0015380721 -0.012662674 -19.270328 0 879100 -19.270328 -19.270328 -0.00017769101 0.00036912605 0.0038972806 -0.0047994797 -19.270328 0 879200 -19.270328 -19.270328 0.00030287303 0.00053353942 0.00048862357 -0.00011354391 -19.270328 0 879300 -19.270328 -19.270328 -9.3638906e-05 -0.0002831621 -0.00025632598 0.00025857136 -19.270328 0 879400 -19.270328 -19.270328 -1.744592e-07 4.0660306e-06 3.3789484e-06 -7.9683566e-06 -19.270328 0 879478 -19.270328 -19.270328 5.7256357e-10 9.6290155e-11 1.5482077e-09 7.3192845e-11 -19.270328 0 Loop time of 4.53252 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2703282492 -19.2703283861 -19.2703283861 Force two-norm initial, final = 0.00214667 1.06091e-10 Force max component initial, final = 0.00196486 2.6137e-11 Final line search alpha, max atom move = 0.5 1.30685e-11 Iterations, force evaluations = 715 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3936 | 4.3936 | 4.3936 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034816 | 0.034816 | 0.034816 | 0.0 | 0.77 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.02 Other | | 0.1031 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44522 ave 44522 max 44522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44522 Ave neighs/atom = 383.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879478 -19.272171 -19.272171 -2.3873424 1.2764329 -2.1843097 -6.2541503 -19.272171 0 879500 -19.272195 -19.272195 0.05594356 0.14023681 -0.020645842 0.048239707 -19.272195 0 879600 -19.272197 -19.272197 0.017646788 0.0073918382 0.047461333 -0.0019128075 -19.272197 0 879700 -19.272197 -19.272197 0.011237495 -0.0072356808 0.020679031 0.020269135 -19.272197 0 879800 -19.272197 -19.272197 -0.0014499156 -0.0023150529 -0.00092374072 -0.0011109532 -19.272197 0 879900 -19.272197 -19.272197 6.5187274e-05 7.8781274e-05 0.00019445584 -7.7675295e-05 -19.272197 0 880000 -19.272197 -19.272197 1.1818162e-05 4.3555322e-05 -3.9752045e-05 3.1651209e-05 -19.272197 0 880049 -19.272197 -19.272197 1.3738619e-06 3.2002711e-06 4.0512541e-08 8.8080219e-07 -19.272197 0 Loop time of 3.65229 on 1 procs for 571 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.27217114 -19.2721974244 -19.2721974244 Force two-norm initial, final = 0.0287716 1.45239e-08 Force max component initial, final = 0.026291 1.3452e-08 Final line search alpha, max atom move = 1 1.3452e-08 Iterations, force evaluations = 571 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5286 | 3.5286 | 3.5286 | 0.0 | 96.61 Neigh | 0.010935 | 0.010935 | 0.010935 | 0.0 | 0.30 Comm | 0.02854 | 0.02854 | 0.02854 | 0.0 | 0.78 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.02 Other | | 0.08342 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44506 ave 44506 max 44506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44506 Ave neighs/atom = 383.672 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880049 -19.275631 -19.275631 -4.0635096 3.0380845 -3.995477 -11.233136 -19.275631 0 880100 -19.275719 -19.275719 0.15045368 0.29586065 -0.02182662 0.177327 -19.275719 0 880200 -19.27572 -19.27572 -0.26007114 -0.18418609 -0.29245667 -0.30357065 -19.27572 0 880300 -19.275721 -19.275721 0.042242727 -0.0071103807 0.10763212 0.026206437 -19.275721 0 880400 -19.275721 -19.275721 0.027193052 0.029953668 0.0065351097 0.045090377 -19.275721 0 880500 -19.275722 -19.275722 -0.0052750643 -0.0053925939 -0.002408772 -0.0080238271 -19.275722 0 880600 -19.275722 -19.275722 0.0023903222 0.016437081 -0.00040911582 -0.0088569982 -19.275722 0 880684 -19.275722 -19.275722 0.00013369488 -0.00015106276 0.0004006921 0.0001514553 -19.275722 0 Loop time of 3.94979 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2756311575 -19.2757217459 -19.2757217459 Force two-norm initial, final = 0.0524978 3.9293e-06 Force max component initial, final = 0.0472181 1.68412e-06 Final line search alpha, max atom move = 1 1.68412e-06 Iterations, force evaluations = 635 1269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8077 | 3.8077 | 3.8077 | 0.0 | 96.40 Neigh | 0.020014 | 0.020014 | 0.020014 | 0.0 | 0.51 Comm | 0.031406 | 0.031406 | 0.031406 | 0.0 | 0.80 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.02 Other | | 0.08987 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44066 ave 44066 max 44066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44066 Ave neighs/atom = 379.879 Neighbor list builds = 21 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880684 -19.280567 -19.280567 -5.9867723 3.9812311 -5.9264728 -16.015075 -19.280567 0 880700 -19.280723 -19.280723 -1.0638384 3.8676363 -3.1566879 -3.9024637 -19.280723 0 880800 -19.280745 -19.280745 0.24277576 0.40596702 -0.3132443 0.63560455 -19.280745 0 880900 -19.280748 -19.280748 -0.096653918 -0.20950198 -0.1703252 0.08986543 -19.280748 0 881000 -19.28075 -19.28075 0.14074974 0.30368684 -0.028168484 0.14673085 -19.28075 0 881100 -19.280752 -19.280752 -0.077303063 -0.086949908 -0.060127514 -0.084831767 -19.280752 0 881200 -19.280752 -19.280752 0.0085944789 0.00038331668 0.017345341 0.0080547792 -19.280752 0 881300 -19.280752 -19.280752 -6.2602179e-05 0.0002391848 -0.00037696683 -5.0024499e-05 -19.280752 0 881391 -19.280752 -19.280752 -1.5853019e-05 -1.5895196e-05 -1.58463e-05 -1.5817562e-05 -19.280752 0 Loop time of 4.49754 on 1 procs for 707 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.280566817 -19.2807516898 -19.2807516898 Force two-norm initial, final = 0.0747938 1.1934e-07 Force max component initial, final = 0.0673103 6.679e-08 Final line search alpha, max atom move = 1 6.679e-08 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3387 | 4.3387 | 4.3387 | 0.0 | 96.47 Neigh | 0.021267 | 0.021267 | 0.021267 | 0.0 | 0.47 Comm | 0.03557 | 0.03557 | 0.03557 | 0.0 | 0.79 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.00 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.02 Other | | 0.101 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44120 ave 44120 max 44120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44120 Ave neighs/atom = 380.345 Neighbor list builds = 23 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881391 -19.286705 -19.286705 -7.1788674 5.5215811 -7.689997 -19.368186 -19.286705 0 881400 -19.286892 -19.286892 -0.61518826 -0.63139002 -0.48014266 -0.73403211 -19.286892 0 881500 -19.286984 -19.286984 -0.020076575 -0.089157917 0.1007954 -0.071867206 -19.286984 0 881600 -19.286985 -19.286985 -0.0049953493 -0.060756624 0.010181226 0.035589351 -19.286985 0 881700 -19.286985 -19.286985 -0.032741598 0.024852295 -0.048808075 -0.074269014 -19.286985 0 881800 -19.286985 -19.286985 0.0015236277 0.008819853 -0.0037679323 -0.00048103748 -19.286985 0 881900 -19.286985 -19.286985 0.0036906722 0.0028683981 0.0035355894 0.0046680289 -19.286985 0 881986 -19.286985 -19.286985 0.00059900219 0.0006004214 0.0005657835 0.00063080167 -19.286985 0 Loop time of 3.87949 on 1 procs for 595 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2867049583 -19.2869847413 -19.2869847413 Force two-norm initial, final = 0.091935 4.55771e-06 Force max component initial, final = 0.0813883 2.65085e-06 Final line search alpha, max atom move = 1 2.65085e-06 Iterations, force evaluations = 595 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7263 | 3.7263 | 3.7263 | 0.0 | 96.05 Neigh | 0.033279 | 0.033279 | 0.033279 | 0.0 | 0.86 Comm | 0.031538 | 0.031538 | 0.031538 | 0.0 | 0.81 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.02 Other | | 0.08757 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43840 ave 43840 max 43840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43840 Ave neighs/atom = 377.931 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881986 -19.293532 -19.293532 -7.9857132 6.9526192 -9.4074651 -21.502294 -19.293532 0 882000 -19.293813 -19.293813 1.6182622 -0.95096679 5.0108204 0.79493313 -19.293813 0 882100 -19.293874 -19.293874 -0.035662492 0.19346312 -0.075373646 -0.22507695 -19.293874 0 882200 -19.293876 -19.293876 -0.00021759241 0.015897328 -0.034031576 0.017481471 -19.293876 0 882300 -19.293876 -19.293876 0.0020543036 0.012446823 -0.026093124 0.019809212 -19.293876 0 882400 -19.293876 -19.293876 -0.00033169867 -0.0011886266 -0.0005843784 0.00077790895 -19.293876 0 882467 -19.293876 -19.293876 -0.0024899576 -0.0032405057 -0.001869282 -0.0023600851 -19.293876 0 Loop time of 3.04694 on 1 procs for 481 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2935323824 -19.2938758643 -19.2938758643 Force two-norm initial, final = 0.104274 1.86174e-05 Force max component initial, final = 0.0903365 1.36089e-05 Final line search alpha, max atom move = 1 1.36089e-05 Iterations, force evaluations = 481 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9201 | 2.9201 | 2.9201 | 0.0 | 95.84 Neigh | 0.032635 | 0.032635 | 0.032635 | 0.0 | 1.07 Comm | 0.025232 | 0.025232 | 0.025232 | 0.0 | 0.83 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.00 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.02 Other | | 0.06836 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43632 ave 43632 max 43632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43632 Ave neighs/atom = 376.138 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882467 -19.300195 -19.300195 -7.6745228 8.4703252 -10.905624 -20.588269 -19.300195 0 882500 -19.300485 -19.300485 -0.98083461 -1.665739 -2.0923938 0.815629 -19.300485 0 882600 -19.300513 -19.300513 -0.096796241 0.31898333 -0.17866167 -0.43071039 -19.300513 0 882700 -19.300515 -19.300515 0.11373098 0.27141459 0.15378164 -0.084003276 -19.300515 0 882800 -19.300515 -19.300515 0.084599495 -0.0044013602 0.20071049 0.057489358 -19.300515 0 882900 -19.300515 -19.300515 -0.060475801 -0.062271948 -0.096052124 -0.023103332 -19.300515 0 883000 -19.300516 -19.300516 -0.046705927 -0.038064277 -0.079495685 -0.022557819 -19.300516 0 883100 -19.300516 -19.300516 -0.028257032 -0.0080360829 -0.065341755 -0.011393258 -19.300516 0 883200 -19.300516 -19.300516 -0.026831587 -0.035768634 -0.00037455 -0.044351576 -19.300516 0 883300 -19.300516 -19.300516 -0.0013660066 -0.0031315846 -0.00060897253 -0.00035746279 -19.300516 0 883400 -19.300516 -19.300516 -9.6314746e-06 -9.5033749e-05 3.9597871e-06 6.2179538e-05 -19.300516 0 883500 -19.300516 -19.300516 7.3206437e-06 1.7231292e-06 1.3839894e-06 1.8854813e-05 -19.300516 0 883524 -19.300516 -19.300516 -4.337645e-09 1.2268612e-07 -1.4580662e-07 1.0107566e-08 -19.300516 0 Loop time of 6.59432 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3001948243 -19.3005155767 -19.3005155767 Force two-norm initial, final = 0.105441 1.04591e-08 Force max component initial, final = 0.0864758 1.98545e-09 Final line search alpha, max atom move = 0.5 9.92726e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3356 | 6.3356 | 6.3356 | 0.0 | 96.08 Neigh | 0.051621 | 0.051621 | 0.051621 | 0.0 | 0.78 Comm | 0.054864 | 0.054864 | 0.054864 | 0.0 | 0.83 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0012031 | 0.0012031 | 0.0012031 | 0.0 | 0.02 Other | | 0.1508 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43624 ave 43624 max 43624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43624 Ave neighs/atom = 376.069 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883524 -19.305318 -19.305318 -5.6621885 10.19419 -11.895205 -15.28555 -19.305318 0 883600 -19.305505 -19.305505 -0.025663511 -0.10668799 -0.016661889 0.046359343 -19.305505 0 883700 -19.305506 -19.305506 -0.014359349 0.0091147765 -0.024803109 -0.027389714 -19.305506 0 883800 -19.305506 -19.305506 0.032152462 0.013295801 0.058525499 0.024636086 -19.305506 0 883900 -19.305506 -19.305506 0.016333655 -0.016926146 0.054867223 0.011059888 -19.305506 0 884000 -19.305506 -19.305506 -0.009001059 -0.0056424991 -0.015698578 -0.0056620998 -19.305506 0 884100 -19.305506 -19.305506 1.9292066e-05 2.5288484e-05 1.3095269e-05 1.9492444e-05 -19.305506 0 884200 -19.305506 -19.305506 -6.4362873e-06 -7.5180033e-06 -5.4161678e-06 -6.3746908e-06 -19.305506 0 884300 -19.305506 -19.305506 -1.0904803e-09 2.5672225e-10 -8.2464358e-10 -2.7035195e-09 -19.305506 0 884400 -19.305506 -19.305506 1.4205852e-08 1.8060772e-08 2.2567626e-08 1.9891591e-09 -19.305506 0 884438 -19.305506 -19.305506 8.8545381e-09 3.5649548e-09 1.1565525e-08 1.1433135e-08 -19.305506 0 Loop time of 5.72732 on 1 procs for 914 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3053179074 -19.3055059083 -19.3055059083 Force two-norm initial, final = 0.0927757 7.6558e-11 Force max component initial, final = 0.0641886 4.85689e-11 Final line search alpha, max atom move = 1 4.85689e-11 Iterations, force evaluations = 914 1825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5237 | 5.5237 | 5.5237 | 0.0 | 96.44 Neigh | 0.02595 | 0.02595 | 0.02595 | 0.0 | 0.45 Comm | 0.045771 | 0.045771 | 0.045771 | 0.0 | 0.80 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.02 Other | | 0.1306 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43624 ave 43624 max 43624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43624 Ave neighs/atom = 376.069 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884438 -19.307098 -19.307098 -1.8234196 11.729061 -12.072204 -5.1271154 -19.307098 0 884500 -19.30713 -19.30713 0.081821878 0.028266375 0.13721253 0.079986726 -19.30713 0 884600 -19.30713 -19.30713 -0.048970115 -0.076053911 -0.0078905112 -0.062965923 -19.30713 0 884700 -19.30713 -19.30713 0.012372565 -0.0014994831 -0.055904994 0.094522171 -19.30713 0 884800 -19.30713 -19.30713 -0.019664018 -0.020871098 -0.025540304 -0.012580651 -19.30713 0 884900 -19.30713 -19.30713 -3.8195142e-05 -0.00011809739 -0.0002908091 0.00029432106 -19.30713 0 885000 -19.30713 -19.30713 -5.9921721e-05 -6.2773608e-05 -0.00014837534 3.1383786e-05 -19.30713 0 885100 -19.30713 -19.30713 2.9910957e-06 1.6149896e-06 2.2645925e-06 5.093705e-06 -19.30713 0 885144 -19.30713 -19.30713 -2.4153302e-09 -2.3379988e-09 -5.2935938e-10 -4.3786323e-09 -19.30713 0 Loop time of 4.38001 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3070976839 -19.3071301636 -19.3071301636 Force two-norm initial, final = 0.073999 3.29025e-09 Force max component initial, final = 0.0506866 8.20728e-10 Final line search alpha, max atom move = 0.5 4.10364e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2374 | 4.2374 | 4.2374 | 0.0 | 96.74 Neigh | 0.005888 | 0.005888 | 0.005888 | 0.0 | 0.13 Comm | 0.034935 | 0.034935 | 0.034935 | 0.0 | 0.80 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.02 Other | | 0.1009 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43664 ave 43664 max 43664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43664 Ave neighs/atom = 376.414 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885144 -19.303823 -19.303823 3.9225118 12.618772 -11.167521 10.316284 -19.303823 0 885200 -19.303905 -19.303905 0.058256056 -0.26302575 -0.21018841 0.64798233 -19.303905 0 885300 -19.303909 -19.303909 0.032888911 0.1022828 -0.20710086 0.20348479 -19.303909 0 885400 -19.30391 -19.30391 0.066360922 0.1500437 -0.085650391 0.13468946 -19.30391 0 885500 -19.30391 -19.30391 0.0098364909 0.033874199 -0.023922975 0.019558249 -19.30391 0 885600 -19.30391 -19.30391 -0.0076696398 -0.01025474 -0.0019835056 -0.010770674 -19.30391 0 885700 -19.30391 -19.30391 0.0020295878 0.0015562121 0.0037387954 0.00079375577 -19.30391 0 885800 -19.30391 -19.30391 -1.8023347e-05 -4.5706834e-05 -4.8485893e-05 4.0122685e-05 -19.30391 0 885900 -19.30391 -19.30391 -1.9927813e-06 -3.0415657e-06 2.8271241e-07 -3.2194905e-06 -19.30391 0 885922 -19.30391 -19.30391 6.0423015e-07 1.0705405e-06 -4.6402338e-07 1.2061734e-06 -19.30391 0 Loop time of 4.81994 on 1 procs for 778 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3038227585 -19.3039098944 -19.3039098944 Force two-norm initial, final = 0.0833942 7.61285e-09 Force max component initial, final = 0.0529788 5.06385e-09 Final line search alpha, max atom move = 1 5.06385e-09 Iterations, force evaluations = 778 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6548 | 4.6548 | 4.6548 | 0.0 | 96.57 Neigh | 0.015154 | 0.015154 | 0.015154 | 0.0 | 0.31 Comm | 0.038253 | 0.038253 | 0.038253 | 0.0 | 0.79 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.00 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.02 Other | | 0.1108 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43664 ave 43664 max 43664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43664 Ave neighs/atom = 376.414 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885922 -19.294854 -19.294854 10.587288 12.192942 -9.2028395 28.771762 -19.294854 0 886000 -19.295392 -19.295392 0.88490132 0.93877186 0.93843349 0.77749859 -19.295392 0 886100 -19.295418 -19.295418 0.1020708 -0.26763805 0.32295941 0.25089104 -19.295418 0 886200 -19.295419 -19.295419 0.14542287 0.23673832 0.16126036 0.038269914 -19.295419 0 886300 -19.295419 -19.295419 0.001423301 0.0011993901 0.0014344572 0.0016360556 -19.295419 0 886381 -19.295419 -19.295419 4.1062958e-05 0.00057830195 -0.00063124956 0.00017613649 -19.295419 0 Loop time of 2.92074 on 1 procs for 459 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.294854364 -19.295418872 -19.295418872 Force two-norm initial, final = 0.138845 3.68685e-06 Force max component initial, final = 0.120808 2.65179e-06 Final line search alpha, max atom move = 1 2.65179e-06 Iterations, force evaluations = 459 915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7828 | 2.7828 | 2.7828 | 0.0 | 95.28 Neigh | 0.04694 | 0.04694 | 0.04694 | 0.0 | 1.61 Comm | 0.025187 | 0.025187 | 0.025187 | 0.0 | 0.86 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.02 Other | | 0.06527 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43632 ave 43632 max 43632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43632 Ave neighs/atom = 376.138 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886381 -19.281292 -19.281292 16.51838 10.511201 -6.8388369 45.882776 -19.281292 0 886400 -19.282428 -19.282428 -1.3766535 -2.8241125 -1.7863944 0.48054632 -19.282428 0 886500 -19.282622 -19.282622 -0.10685539 -0.11235779 -0.15485684 -0.053351539 -19.282622 0 886600 -19.282625 -19.282625 0.032569399 -0.00076798323 0.1214612 -0.022985022 -19.282625 0 886700 -19.282625 -19.282625 0.0058532049 0.0068206648 -0.0035091738 0.014248124 -19.282625 0 886800 -19.282625 -19.282625 0.022192071 0.048142189 0.0097319214 0.008702102 -19.282625 0 886900 -19.282625 -19.282625 -0.0021012419 -0.0035412178 -0.0015584124 -0.0012040954 -19.282625 0 887000 -19.282625 -19.282625 0.0037137681 0.0069417353 0.0079877088 -0.0037881399 -19.282625 0 887100 -19.282625 -19.282625 -0.00067855137 0.00011358123 -0.00067068332 -0.001478552 -19.282625 0 887200 -19.282625 -19.282625 -0.00048404481 -0.00054384362 9.2801248e-06 -0.00091757095 -19.282625 0 887249 -19.282625 -19.282625 -0.00021261422 -0.00061129078 -0.00023303949 0.00020648762 -19.282625 0 Loop time of 5.34746 on 1 procs for 868 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2812915484 -19.2826247627 -19.2826247627 Force two-norm initial, final = 0.203305 2.93098e-06 Force max component initial, final = 0.192709 2.56857e-06 Final line search alpha, max atom move = 1 2.56857e-06 Iterations, force evaluations = 868 1733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1317 | 5.1317 | 5.1317 | 0.0 | 95.97 Neigh | 0.050004 | 0.050004 | 0.050004 | 0.0 | 0.94 Comm | 0.044062 | 0.044062 | 0.044062 | 0.0 | 0.82 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.00 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.02 Other | | 0.1205 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43576 ave 43576 max 43576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43576 Ave neighs/atom = 375.655 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887249 -19.265313 -19.265313 20.470559 7.7479035 -4.5059839 58.169758 -19.265313 0 887300 -19.267219 -19.267219 -0.32122578 -0.35936177 -0.13417947 -0.47013612 -19.267219 0 887400 -19.267312 -19.267312 -0.52524737 -1.7237427 -0.24297153 0.39097214 -19.267312 0 887500 -19.267315 -19.267315 0.059006367 0.028306757 0.092817786 0.055894558 -19.267315 0 887600 -19.267315 -19.267315 -0.024854882 -4.5788003e-05 -0.031832559 -0.0426863 -19.267315 0 887700 -19.267315 -19.267315 0.015260761 0.032736764 0.00055842283 0.012487095 -19.267315 0 887800 -19.267315 -19.267315 -0.023666986 -0.018262899 -0.02517463 -0.027563427 -19.267315 0 887900 -19.267315 -19.267315 -0.041932826 -0.055042538 -0.036652621 -0.034103319 -19.267315 0 888000 -19.267315 -19.267315 -0.0040780315 -0.0033443904 -0.0015885293 -0.0073011748 -19.267315 0 888100 -19.267315 -19.267315 6.7516468e-05 -0.00022192959 0.0093095246 -0.0088850457 -19.267315 0 888200 -19.267315 -19.267315 -0.0031970432 -0.0030702142 -0.002469722 -0.0040511934 -19.267315 0 888300 -19.267315 -19.267315 6.6641552e-05 -0.00079546803 -0.00038898186 0.0013843745 -19.267315 0 888400 -19.267315 -19.267315 -0.00034186187 -0.00092899783 -0.0011056413 0.0010090535 -19.267315 0 888500 -19.267315 -19.267315 -0.00066376239 -0.00081202831 -0.0007631692 -0.00041608967 -19.267315 0 Loop time of 7.83085 on 1 procs for 1251 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2653129081 -19.2673152484 -19.2673152484 Force two-norm initial, final = 0.251712 5.61493e-06 Force max component initial, final = 0.244422 3.4142e-06 Final line search alpha, max atom move = 1 3.4142e-06 Iterations, force evaluations = 1251 2498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5212 | 7.5212 | 7.5212 | 0.0 | 96.05 Neigh | 0.067203 | 0.067203 | 0.067203 | 0.0 | 0.86 Comm | 0.063999 | 0.063999 | 0.063999 | 0.0 | 0.82 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.00 Modify | 0.0014236 | 0.0014236 | 0.0014236 | 0.0 | 0.02 Other | | 0.1767 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43642 ave 43642 max 43642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43642 Ave neighs/atom = 376.224 Neighbor list builds = 75 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888500 -19.248942 -19.248942 21.851822 4.8159948 -2.6897264 63.429197 -19.248942 0 888600 -19.251193 -19.251193 0.39281742 1.7699612 -1.1951587 0.60364975 -19.251193 0 888700 -19.251244 -19.251244 0.12647693 0.15128303 0.23884454 -0.010696786 -19.251244 0 888800 -19.251244 -19.251244 0.068525093 0.00086135328 0.054473893 0.15024003 -19.251244 0 888900 -19.251245 -19.251245 0.0061538436 0.021534546 -0.011566243 0.0084932283 -19.251245 0 889000 -19.251245 -19.251245 -0.035271257 0.019546076 -0.091407579 -0.033952269 -19.251245 0 889100 -19.251246 -19.251246 0.010429305 0.021084123 0.002900179 0.0073036134 -19.251246 0 889200 -19.251246 -19.251246 0.0015848164 0.0064841137 -0.0015990493 -0.00013061528 -19.251246 0 889218 -19.251246 -19.251246 -0.00041222701 -0.00027752214 -0.00040564652 -0.00055351235 -19.251246 0 Loop time of 4.64195 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2489420633 -19.251245523 -19.251245523 Force two-norm initial, final = 0.272401 3.31269e-06 Force max component initial, final = 0.266669 2.32686e-06 Final line search alpha, max atom move = 1 2.32686e-06 Iterations, force evaluations = 718 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4289 | 4.4289 | 4.4289 | 0.0 | 95.41 Neigh | 0.067122 | 0.067122 | 0.067122 | 0.0 | 1.45 Comm | 0.039569 | 0.039569 | 0.039569 | 0.0 | 0.85 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.00 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.02 Other | | 0.1053 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889218 -19.233433 -19.233433 21.332502 1.76285 -1.3861734 63.62083 -19.233433 0 889300 -19.235653 -19.235653 5.2941127 5.7026642 -0.58528389 10.764958 -19.235653 0 889400 -19.235687 -19.235687 0.01699281 0.11506958 0.049837157 -0.11392831 -19.235687 0 889500 -19.235687 -19.235687 -0.027101539 -0.02077129 -0.0074570553 -0.053076273 -19.235687 0 889600 -19.235687 -19.235687 -0.00059401028 0.0012726575 -0.0010127554 -0.0020419329 -19.235687 0 889700 -19.235687 -19.235687 0.0087436579 0.0056038274 0.00039909522 0.020228051 -19.235687 0 889800 -19.235687 -19.235687 2.2354635e-05 -9.1284583e-05 -8.261208e-05 0.00024096057 -19.235687 0 889817 -19.235687 -19.235687 -0.00020911052 -0.00062185929 -0.00012532223 0.00011984997 -19.235687 0 Loop time of 3.78751 on 1 procs for 599 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2334330745 -19.2356869809 -19.2356869809 Force two-norm initial, final = 0.272386 2.82713e-06 Force max component initial, final = 0.267639 2.61798e-06 Final line search alpha, max atom move = 1 2.61798e-06 Iterations, force evaluations = 599 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.605 | 3.605 | 3.605 | 0.0 | 95.18 Neigh | 0.062674 | 0.062674 | 0.062674 | 0.0 | 1.65 Comm | 0.033405 | 0.033405 | 0.033405 | 0.0 | 0.88 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.02 Other | | 0.08562 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 69 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889817 -19.219398 -19.219398 19.696318 -0.077025537 -0.63320893 59.799189 -19.219398 0 889900 -19.221356 -19.221356 -0.0035974368 0.21032566 0.11355228 -0.33467025 -19.221356 0 890000 -19.221376 -19.221376 -0.020672476 -0.04644557 0.0023549352 -0.017926794 -19.221376 0 890100 -19.221376 -19.221376 -0.017101398 -0.015671238 0.0019570545 -0.037590009 -19.221376 0 890200 -19.221377 -19.221377 -0.0011356061 0.036384219 -0.026334221 -0.013456817 -19.221377 0 890300 -19.221377 -19.221377 -0.00021177827 0.00045933809 -0.00090872512 -0.00018594778 -19.221377 0 890400 -19.221377 -19.221377 -0.00018121277 -0.00042028421 5.587014e-06 -0.00012894112 -19.221377 0 890500 -19.221377 -19.221377 -0.00022093415 -0.00016589652 0.00010953447 -0.00060644038 -19.221377 0 890600 -19.221377 -19.221377 0.00025286322 0.00027974789 0.00035291249 0.00012592926 -19.221377 0 890700 -19.221377 -19.221377 2.3740578e-06 -1.91518e-05 2.4444244e-05 1.8297299e-06 -19.221377 0 890800 -19.221377 -19.221377 -8.2987685e-07 -3.3150381e-06 9.7459115e-07 -1.4918363e-07 -19.221377 0 890878 -19.221377 -19.221377 4.6515518e-10 -1.3754213e-07 5.2875029e-08 8.6062568e-08 -19.221377 0 Loop time of 6.66317 on 1 procs for 1061 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2193981978 -19.2213767865 -19.2213767865 Force two-norm initial, final = 0.25594 8.39658e-10 Force max component initial, final = 0.25172 5.79386e-10 Final line search alpha, max atom move = 0.5 2.89693e-10 Iterations, force evaluations = 1061 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3956 | 6.3956 | 6.3956 | 0.0 | 95.98 Neigh | 0.058498 | 0.058498 | 0.058498 | 0.0 | 0.88 Comm | 0.055332 | 0.055332 | 0.055332 | 0.0 | 0.83 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0012 | 0.0012 | 0.0012 | 0.0 | 0.02 Other | | 0.1523 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 63 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890878 -19.207036 -19.207036 17.754579 -1.0285215 -0.18226432 54.474523 -19.207036 0 890900 -19.208457 -19.208457 -9.4639027 -18.019575 -6.1921555 -4.1799771 -19.208457 0 891000 -19.208669 -19.208669 -0.16273747 -0.11681128 -0.13730236 -0.23409877 -19.208669 0 891100 -19.208669 -19.208669 0.23453172 0.35829156 0.25946377 0.085839827 -19.208669 0 891200 -19.208669 -19.208669 -0.026131764 -0.069876321 0.03065499 -0.03917396 -19.208669 0 891300 -19.20867 -19.20867 -0.0018851664 0.0080128743 -0.010171988 -0.0034963851 -19.20867 0 891400 -19.20867 -19.20867 -0.00026021579 -0.00023781578 0.00031021363 -0.00085304521 -19.20867 0 891500 -19.20867 -19.20867 -8.4657452e-06 -5.8703345e-05 4.1713418e-05 -8.4073092e-06 -19.20867 0 891584 -19.20867 -19.20867 7.7781859e-09 3.4564838e-07 1.3004832e-07 -4.5236214e-07 -19.20867 0 Loop time of 4.47597 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2070363002 -19.2086695534 -19.2086695534 Force two-norm initial, final = 0.233176 3.50786e-08 Force max component initial, final = 0.229445 5.92626e-09 Final line search alpha, max atom move = 0.5 2.96313e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2832 | 4.2832 | 4.2832 | 0.0 | 95.69 Neigh | 0.052498 | 0.052498 | 0.052498 | 0.0 | 1.17 Comm | 0.038014 | 0.038014 | 0.038014 | 0.0 | 0.85 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.02 Other | | 0.1013 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44799 ave 44799 max 44799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44799 Ave neighs/atom = 386.198 Neighbor list builds = 59 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891584 -19.207702 -19.207702 1.210066 0.288367 -0.44669663 3.7885277 -19.207702 0 891600 -19.20771 -19.20771 0.1156056 0.20236621 -0.26332692 0.40777752 -19.20771 0 891700 -19.207711 -19.207711 -0.0017547124 -0.0029569122 -0.011939774 0.009632549 -19.207711 0 891800 -19.207711 -19.207711 -0.00082738042 0.00012731399 0.0013139619 -0.0039234171 -19.207711 0 891900 -19.207711 -19.207711 0.00027909698 -0.0018047206 -0.00011648698 0.0027584986 -19.207711 0 892000 -19.207711 -19.207711 -3.5874954e-06 -1.6178573e-05 1.2286683e-05 -6.8705963e-06 -19.207711 0 892100 -19.207711 -19.207711 4.6570687e-08 -1.8199123e-06 8.7128384e-07 1.0883405e-06 -19.207711 0 892200 -19.207711 -19.207711 4.92266e-08 1.3017327e-07 1.6889448e-07 -1.5138794e-07 -19.207711 0 892249 -19.207711 -19.207711 -1.9478356e-08 5.8050384e-08 -1.1126712e-07 -5.2183322e-09 -19.207711 0 Loop time of 4.10623 on 1 procs for 665 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2077019098 -19.2077108773 -19.2077108773 Force two-norm initial, final = 0.0163708 7.3827e-10 Force max component initial, final = 0.0159663 4.68945e-10 Final line search alpha, max atom move = 1 4.68945e-10 Iterations, force evaluations = 665 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9735 | 3.9735 | 3.9735 | 0.0 | 96.77 Neigh | 0.0054181 | 0.0054181 | 0.0054181 | 0.0 | 0.13 Comm | 0.032117 | 0.032117 | 0.032117 | 0.0 | 0.78 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.00 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.02 Other | | 0.09429 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892249 -19.195471 -19.195471 15.436348 -1.708684 -0.05349283 48.071222 -19.195471 0 892300 -19.196678 -19.196678 5.5809868 8.0355009 4.9220739 3.7853856 -19.196678 0 892400 -19.196737 -19.196737 0.0030575969 0.10290471 -0.056583194 -0.037148722 -19.196737 0 892500 -19.196737 -19.196737 -0.09783329 -0.17873046 -0.037072844 -0.077696562 -19.196737 0 892600 -19.196737 -19.196737 0.013905013 0.00083918125 0.019001967 0.021873891 -19.196737 0 892700 -19.196738 -19.196738 0.054220913 0.068366337 0.047547755 0.046748649 -19.196738 0 892800 -19.196738 -19.196738 0.0033910835 0.081059396 -0.043256236 -0.02762991 -19.196738 0 892894 -19.196738 -19.196738 0.0021048467 0.0013871717 0.002785557 0.0021418114 -19.196738 0 Loop time of 4.04301 on 1 procs for 645 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1954709258 -19.1967375431 -19.1967375431 Force two-norm initial, final = 0.205869 1.6727e-05 Force max component initial, final = 0.202599 1.17453e-05 Final line search alpha, max atom move = 1 1.17453e-05 Iterations, force evaluations = 645 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8813 | 3.8813 | 3.8813 | 0.0 | 96.00 Neigh | 0.034554 | 0.034554 | 0.034554 | 0.0 | 0.85 Comm | 0.033527 | 0.033527 | 0.033527 | 0.0 | 0.83 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.02 Other | | 0.0928 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892894 -19.186546 -19.186546 12.926701 -2.2052795 0.084097377 40.901284 -19.186546 0 892900 -19.187168 -19.187168 -6.3858602 -12.438158 -13.846516 7.1270929 -19.187168 0 893000 -19.18747 -19.18747 -0.071204737 -0.12911195 -0.015911462 -0.068590801 -19.18747 0 893100 -19.187474 -19.187474 0.065958483 0.090397152 0.012735711 0.094742585 -19.187474 0 893200 -19.187474 -19.187474 -0.012679007 -0.06591279 0.035843696 -0.007967927 -19.187474 0 893300 -19.187474 -19.187474 0.0092894379 -0.043008143 0.081488379 -0.010611923 -19.187474 0 893400 -19.187474 -19.187474 -0.0007276294 -0.0074342589 0.00027536579 0.0049760049 -19.187474 0 893440 -19.187474 -19.187474 -0.00021119442 7.3080657e-05 -0.0005330462 -0.00017361773 -19.187474 0 Loop time of 3.47327 on 1 procs for 546 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1865456782 -19.1874739542 -19.1874739542 Force two-norm initial, final = 0.175341 3.2416e-06 Force max component initial, final = 0.17247 2.24862e-06 Final line search alpha, max atom move = 1 2.24862e-06 Iterations, force evaluations = 546 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3222 | 3.3222 | 3.3222 | 0.0 | 95.65 Neigh | 0.042159 | 0.042159 | 0.042159 | 0.0 | 1.21 Comm | 0.029355 | 0.029355 | 0.029355 | 0.0 | 0.85 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.00 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.02 Other | | 0.0788 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 45 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893440 -19.179198 -19.179198 10.57755 -2.2477097 0.064083875 33.916277 -19.179198 0 893500 -19.179815 -19.179815 -0.23342912 -0.34885753 -0.22210248 -0.12932733 -19.179815 0 893600 -19.179842 -19.179842 -0.0023713495 -0.07724901 -0.045516897 0.11565186 -19.179842 0 893700 -19.179843 -19.179843 0.073311288 0.098716617 0.0047654676 0.11645178 -19.179843 0 893800 -19.179843 -19.179843 0.32143094 0.45566081 0.29450953 0.21412246 -19.179843 0 893900 -19.179843 -19.179843 0.0012502556 0.0023785168 0.00022942567 0.0011428244 -19.179843 0 893972 -19.179843 -19.179843 0.00024306597 9.8166993e-05 0.00049153081 0.00013950012 -19.179843 0 Loop time of 3.32721 on 1 procs for 532 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1791981634 -19.1798433552 -19.1798433552 Force two-norm initial, final = 0.145519 2.5358e-06 Force max component initial, final = 0.143081 2.0743e-06 Final line search alpha, max atom move = 1 2.0743e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1911 | 3.1911 | 3.1911 | 0.0 | 95.91 Neigh | 0.032066 | 0.032066 | 0.032066 | 0.0 | 0.96 Comm | 0.028004 | 0.028004 | 0.028004 | 0.0 | 0.84 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.02 Other | | 0.07536 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893972 -19.173348 -19.173348 8.2717364 -2.3238681 0.11502294 27.024054 -19.173348 0 894000 -19.173724 -19.173724 -0.22683032 -0.48958634 -0.031065519 -0.15983911 -19.173724 0 894100 -19.173764 -19.173764 -0.036451702 -0.025287427 -0.055745925 -0.028321755 -19.173764 0 894200 -19.173764 -19.173764 -0.015902333 -0.025625236 -0.18490685 0.16282509 -19.173764 0 894300 -19.173764 -19.173764 0.0030017945 0.0027645032 0.0025240706 0.0037168096 -19.173764 0 894400 -19.173764 -19.173764 -0.0015365932 -0.0047271671 0.0010341559 -0.00091676848 -19.173764 0 894500 -19.173764 -19.173764 -0.00018584275 2.4168994e-05 -0.00054332509 -3.837214e-05 -19.173764 0 894511 -19.173764 -19.173764 -3.0309794e-05 -0.00012476291 -7.5135213e-05 0.00010896875 -19.173764 0 Loop time of 3.34485 on 1 procs for 539 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1733476618 -19.1737639649 -19.1737639649 Force two-norm initial, final = 0.116139 7.76363e-07 Force max component initial, final = 0.114048 5.2671e-07 Final line search alpha, max atom move = 1 5.2671e-07 Iterations, force evaluations = 539 1077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2139 | 3.2139 | 3.2139 | 0.0 | 96.08 Neigh | 0.026725 | 0.026725 | 0.026725 | 0.0 | 0.80 Comm | 0.027601 | 0.027601 | 0.027601 | 0.0 | 0.83 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.00 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.02 Other | | 0.07589 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894511 -19.168907 -19.168907 6.3890775 -1.6140286 0.18652397 20.594737 -19.168907 0 894600 -19.16915 -19.16915 -0.021759956 0.19826213 -0.51310203 0.24956004 -19.16915 0 894700 -19.169151 -19.169151 0.019418055 -0.0098494116 -0.0014625348 0.069566112 -19.169151 0 894800 -19.169151 -19.169151 -0.018005421 -0.036739557 -0.082342954 0.065066248 -19.169151 0 894900 -19.169151 -19.169151 0.0021193687 0.039441691 0.0069017311 -0.039985316 -19.169151 0 895000 -19.169151 -19.169151 -0.00063293463 -0.0031807233 -0.0022726465 0.0035545659 -19.169151 0 895100 -19.169151 -19.169151 0.0016285836 0.001250406 0.00085613101 0.0027792138 -19.169151 0 895200 -19.169151 -19.169151 0.00041727773 0.00079626714 0.00077438274 -0.00031881671 -19.169151 0 895300 -19.169151 -19.169151 -6.7814509e-06 -0.00024151779 6.6743297e-05 0.00015443015 -19.169151 0 895400 -19.169151 -19.169151 -1.4524738e-06 -7.3857962e-06 -6.7199626e-06 9.7483375e-06 -19.169151 0 895500 -19.169151 -19.169151 -1.0621557e-07 -1.046365e-07 -1.5466996e-07 -5.9340256e-08 -19.169151 0 895600 -19.169151 -19.169151 -4.8491426e-08 -1.5414454e-07 5.1688749e-08 -4.3018482e-08 -19.169151 0 895700 -19.169151 -19.169151 -1.4388289e-08 -2.4415899e-08 -4.8666214e-09 -1.3882345e-08 -19.169151 0 895767 -19.169151 -19.169151 1.1616006e-10 1.6645807e-10 3.0186826e-11 1.5183527e-10 -19.169151 0 Loop time of 7.81887 on 1 procs for 1256 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1689066958 -19.1691510214 -19.1691510214 Force two-norm initial, final = 0.0884591 1.68744e-12 Force max component initial, final = 0.0869417 7.02895e-13 Final line search alpha, max atom move = 1 7.02895e-13 Iterations, force evaluations = 1256 2509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5526 | 7.5526 | 7.5526 | 0.0 | 96.59 Neigh | 0.024851 | 0.024851 | 0.024851 | 0.0 | 0.32 Comm | 0.061232 | 0.061232 | 0.061232 | 0.0 | 0.78 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0014069 | 0.0014069 | 0.0014069 | 0.0 | 0.02 Other | | 0.1785 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895767 -19.165811 -19.165811 4.2827871 -1.3446439 0.064435005 14.12857 -19.165811 0 895800 -19.165923 -19.165923 -0.27516764 -0.47442775 0.059188342 -0.4102635 -19.165923 0 895900 -19.165927 -19.165927 -0.41816311 -0.66301356 -0.14352096 -0.4479548 -19.165927 0 896000 -19.165929 -19.165929 -0.037285237 0.085316619 -0.11005316 -0.087119175 -19.165929 0 896100 -19.165929 -19.165929 -0.093470954 -0.099366359 -0.21842287 0.037376373 -19.165929 0 896200 -19.16593 -19.16593 -0.0015755849 -0.0092647044 -0.03299316 0.037531109 -19.16593 0 896300 -19.16593 -19.16593 -0.00013214235 0.0010396402 -0.00082502227 -0.00061104499 -19.16593 0 896360 -19.16593 -19.16593 9.1387992e-06 -3.4506418e-05 0.00012243666 -6.0513846e-05 -19.16593 0 Loop time of 3.71436 on 1 procs for 593 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1658109005 -19.1659295573 -19.1659295573 Force two-norm initial, final = 0.0607915 1.37539e-06 Force max component initial, final = 0.059659 5.17078e-07 Final line search alpha, max atom move = 1 5.17078e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5846 | 3.5846 | 3.5846 | 0.0 | 96.51 Neigh | 0.013348 | 0.013348 | 0.013348 | 0.0 | 0.36 Comm | 0.029677 | 0.029677 | 0.029677 | 0.0 | 0.80 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.01 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.02 Other | | 0.08572 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896360 -19.164025 -19.164025 2.3760219 -0.97828941 0.039417095 8.0669379 -19.164025 0 896400 -19.164064 -19.164064 -0.010326179 -0.54780888 0.09804683 0.41878352 -19.164064 0 896500 -19.164065 -19.164065 0.044271284 0.0015802652 -0.0070943029 0.13832789 -19.164065 0 896600 -19.164065 -19.164065 0.026594094 -0.016918041 0.086704576 0.0099957488 -19.164065 0 896700 -19.164065 -19.164065 0.011815969 0.037803599 -0.0004709051 -0.0018847856 -19.164065 0 896800 -19.164065 -19.164065 -0.0090992464 -0.0017888508 -0.0090924687 -0.01641642 -19.164065 0 896900 -19.164065 -19.164065 0.0021182054 0.0021329154 0.0021545402 0.0020671604 -19.164065 0 897000 -19.164065 -19.164065 -0.0025254849 -0.0025700777 -0.0026420121 -0.0023643649 -19.164065 0 897072 -19.164065 -19.164065 -1.2671674e-06 -3.1337377e-06 -1.1650369e-06 4.9727232e-07 -19.164065 0 Loop time of 4.39153 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1640253872 -19.1640651285 -19.1640651285 Force two-norm initial, final = 0.0348141 2.11922e-07 Force max component initial, final = 0.0340691 3.68564e-08 Final line search alpha, max atom move = 0.5 1.84282e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2465 | 4.2465 | 4.2465 | 0.0 | 96.70 Neigh | 0.0077374 | 0.0077374 | 0.0077374 | 0.0 | 0.18 Comm | 0.034789 | 0.034789 | 0.034789 | 0.0 | 0.79 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.02 Other | | 0.1015 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897072 -19.163517 -19.163517 0.73298762 0.015033243 -0.21538601 2.3993156 -19.163517 0 897100 -19.16352 -19.16352 -0.06543757 -0.087803315 0.071455455 -0.17996485 -19.16352 0 897200 -19.163521 -19.163521 -0.010062586 -0.029686312 0.014231977 -0.014733421 -19.163521 0 897300 -19.163521 -19.163521 -0.010312526 -0.014173035 -0.017215465 0.0004509221 -19.163521 0 897400 -19.163521 -19.163521 -0.0042466344 -0.0039658185 -0.0014583139 -0.0073157708 -19.163521 0 897453 -19.163521 -19.163521 -1.2512843e-05 5.0592627e-06 -3.282546e-05 -9.772331e-06 -19.163521 0 Loop time of 2.38922 on 1 procs for 381 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1635171465 -19.1635206341 -19.1635206341 Force two-norm initial, final = 0.010317 7.08952e-07 Force max component initial, final = 0.010134 2.17659e-07 Final line search alpha, max atom move = 0.5 1.0883e-07 Iterations, force evaluations = 381 761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3105 | 2.3105 | 2.3105 | 0.0 | 96.71 Neigh | 0.004252 | 0.004252 | 0.004252 | 0.0 | 0.18 Comm | 0.018891 | 0.018891 | 0.018891 | 0.0 | 0.79 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.02 Other | | 0.05507 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897453 -19.164271 -19.164271 -1.0013803 0.28182707 -0.015766444 -3.2702016 -19.164271 0 897500 -19.164278 -19.164278 -0.10408602 -0.26012557 0.0061022622 -0.058234752 -19.164278 0 897600 -19.164278 -19.164278 0.0027244775 -0.0063512714 0.0045389912 0.0099857127 -19.164278 0 897700 -19.164278 -19.164278 -4.2999484e-05 -0.00038263771 -0.0028235851 0.0030772244 -19.164278 0 897800 -19.164278 -19.164278 5.0768159e-05 0.0037891819 -0.00029905589 -0.0033378215 -19.164278 0 897900 -19.164278 -19.164278 0.00021200007 0.00037313109 0.00025177946 1.1089669e-05 -19.164278 0 898000 -19.164278 -19.164278 -5.0041035e-05 -6.3009971e-05 -7.12122e-05 -1.5900933e-05 -19.164278 0 898100 -19.164278 -19.164278 1.4889016e-05 1.645596e-05 2.3069561e-05 5.1415286e-06 -19.164278 0 898200 -19.164278 -19.164278 -1.9631689e-08 -1.4800398e-07 9.0943951e-08 -1.8350328e-09 -19.164278 0 898300 -19.164278 -19.164278 1.8243412e-09 1.1760921e-08 9.5184643e-10 -7.2397435e-09 -19.164278 0 898400 -19.164278 -19.164278 4.3111544e-09 6.94518e-09 1.8502789e-09 4.1380042e-09 -19.164278 0 898437 -19.164278 -19.164278 -2.2244474e-09 -8.001417e-10 -3.8934449e-09 -1.9797557e-09 -19.164278 0 Loop time of 6.06415 on 1 procs for 984 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1642712252 -19.1642778216 -19.1642778216 Force two-norm initial, final = 0.0140573 1.94964e-11 Force max component initial, final = 0.0138128 1.64446e-11 Final line search alpha, max atom move = 1 1.64446e-11 Iterations, force evaluations = 984 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8687 | 5.8687 | 5.8687 | 0.0 | 96.78 Neigh | 0.0058558 | 0.0058558 | 0.0058558 | 0.0 | 0.10 Comm | 0.047512 | 0.047512 | 0.047512 | 0.0 | 0.78 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0010893 | 0.0010893 | 0.0010893 | 0.0 | 0.02 Other | | 0.1407 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898437 -19.166299 -19.166299 -2.6630702 0.81088459 -0.10932813 -8.6907671 -19.166299 0 898500 -19.166346 -19.166346 0.58463158 0.8514735 0.54649127 0.35592998 -19.166346 0 898600 -19.166347 -19.166347 0.0076345262 0.11859779 -0.068493065 -0.027201147 -19.166347 0 898700 -19.166347 -19.166347 -0.0020180266 0.095124199 -0.082475419 -0.01870286 -19.166347 0 898800 -19.166347 -19.166347 -0.01417967 -0.0042614279 -0.043356672 0.0050790901 -19.166347 0 898900 -19.166347 -19.166347 0.011921602 0.016139521 0.00075417672 0.01887111 -19.166347 0 899000 -19.166347 -19.166347 -0.013208903 -0.015200477 -0.0070689751 -0.017357256 -19.166347 0 899100 -19.166347 -19.166347 -4.1733057e-05 -8.002693e-06 -1.312211e-05 -0.00010407437 -19.166347 0 899143 -19.166347 -19.166347 -3.6266573e-08 6.7904553e-06 -6.1608628e-06 -7.3839222e-07 -19.166347 0 Loop time of 4.35221 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1662986173 -19.1663469668 -19.1663469668 Force two-norm initial, final = 0.0373961 1.45081e-07 Force max component initial, final = 0.0367068 3.31626e-08 Final line search alpha, max atom move = 0.5 1.65813e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1996 | 4.1996 | 4.1996 | 0.0 | 96.49 Neigh | 0.018224 | 0.018224 | 0.018224 | 0.0 | 0.42 Comm | 0.034405 | 0.034405 | 0.034405 | 0.0 | 0.79 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.02 Other | | 0.09901 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899143 -19.16965 -19.16965 -4.2789601 1.2136958 0.025656622 -14.076233 -19.16965 0 899200 -19.169776 -19.169776 -0.56250099 -0.4203098 -0.74120262 -0.52599054 -19.169776 0 899300 -19.169779 -19.169779 0.1316829 0.061765474 0.17910705 0.15417619 -19.169779 0 899400 -19.169779 -19.169779 -0.024267955 -0.031770152 -0.011114555 -0.029919157 -19.169779 0 899500 -19.169779 -19.169779 -0.026500287 -0.0069662264 -0.05121444 -0.021320194 -19.169779 0 899600 -19.169779 -19.169779 -0.0045485707 -0.027043067 0.014292785 -0.00089543002 -19.169779 0 899619 -19.169779 -19.169779 0.0015970745 0.0013793915 0.00073818732 0.0026736446 -19.169779 0 Loop time of 2.94443 on 1 procs for 476 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1696500019 -19.1697788414 -19.1697788414 Force two-norm initial, final = 0.060522 1.48e-05 Force max component initial, final = 0.0594465 1.12912e-05 Final line search alpha, max atom move = 1 1.12912e-05 Iterations, force evaluations = 476 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8344 | 2.8344 | 2.8344 | 0.0 | 96.26 Neigh | 0.018492 | 0.018492 | 0.018492 | 0.0 | 0.63 Comm | 0.023742 | 0.023742 | 0.023742 | 0.0 | 0.81 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.02 Other | | 0.06717 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899619 -19.174363 -19.174363 -6.1823891 1.4427644 -0.33044454 -19.659487 -19.174363 0 899700 -19.174608 -19.174608 -0.17053743 -0.11384488 -0.044002055 -0.35376534 -19.174608 0 899800 -19.17461 -19.17461 0.22880524 0.13836542 0.37151679 0.17653352 -19.17461 0 899900 -19.174611 -19.174611 -0.042975901 -0.16165758 -0.057851315 0.090581194 -19.174611 0 900000 -19.174615 -19.174615 0.093383119 0.11573073 0.021918824 0.14249981 -19.174615 0 900100 -19.174615 -19.174615 0.0007571882 0.0016025508 0.001149782 -0.00048076827 -19.174615 0 900200 -19.174615 -19.174615 5.8219045e-05 5.4399132e-05 7.6127842e-05 4.4130162e-05 -19.174615 0 900300 -19.174615 -19.174615 1.2325215e-05 1.018957e-05 3.7675065e-05 -1.088899e-05 -19.174615 0 900325 -19.174615 -19.174615 2.6881332e-09 -5.2838254e-06 4.9162364e-06 3.756534e-07 -19.174615 0 Loop time of 4.39876 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1743627776 -19.1746151965 -19.1746151965 Force two-norm initial, final = 0.084422 5.67037e-08 Force max component initial, final = 0.0830107 2.23044e-08 Final line search alpha, max atom move = 0.5 1.11522e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2299 | 4.2299 | 4.2299 | 0.0 | 96.16 Neigh | 0.031855 | 0.031855 | 0.031855 | 0.0 | 0.72 Comm | 0.036347 | 0.036347 | 0.036347 | 0.0 | 0.83 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.02 Other | | 0.0997 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900325 -19.180513 -19.180513 -7.6931394 1.8442552 -0.071890986 -24.851782 -19.180513 0 900400 -19.180915 -19.180915 -0.62947518 -0.98805077 -4.4721849 3.5718101 -19.180915 0 900500 -19.180926 -19.180926 -0.041583105 -0.0079902018 -0.3090221 0.19226299 -19.180926 0 900600 -19.180926 -19.180926 0.037900691 -0.0091890859 0.039807851 0.083083307 -19.180926 0 900700 -19.180926 -19.180926 -0.025750708 -0.12475299 -0.017390115 0.064890977 -19.180926 0 900800 -19.180926 -19.180926 -0.00025501242 -3.2563329e-05 -0.00033448363 -0.00039799031 -19.180926 0 900900 -19.180926 -19.180926 -1.4857584e-05 -1.0108558e-05 -3.487261e-05 4.0841593e-07 -19.180926 0 901000 -19.180926 -19.180926 -8.431121e-07 -2.7405262e-06 -3.0731774e-07 5.1850769e-07 -19.180926 0 901100 -19.180926 -19.180926 -2.7431797e-08 5.2928249e-08 -6.3778799e-08 -7.1444842e-08 -19.180926 0 901127 -19.180926 -19.180926 -5.0262674e-08 -3.3395424e-08 -6.8552642e-08 -4.8839954e-08 -19.180926 0 Loop time of 5.03982 on 1 procs for 802 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1805128852 -19.1809262146 -19.1809262146 Force two-norm initial, final = 0.106712 3.84693e-10 Force max component initial, final = 0.104908 2.89301e-10 Final line search alpha, max atom move = 1 2.89301e-10 Iterations, force evaluations = 802 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8426 | 4.8426 | 4.8426 | 0.0 | 96.09 Neigh | 0.040249 | 0.040249 | 0.040249 | 0.0 | 0.80 Comm | 0.041444 | 0.041444 | 0.041444 | 0.0 | 0.82 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.02 Other | | 0.1145 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901127 -19.18818 -19.18818 -9.4783945 1.8546016 -0.16155145 -30.128234 -19.18818 0 901200 -19.188789 -19.188789 0.66723025 0.37961688 0.94999869 0.67207518 -19.188789 0 901300 -19.1888 -19.1888 -0.028035532 -0.04343256 -0.0056517296 -0.035022305 -19.1888 0 901400 -19.1888 -19.1888 -0.0056316547 0.052251626 -0.010670505 -0.058476085 -19.1888 0 901500 -19.1888 -19.1888 -0.0049364387 -0.0069711475 -0.0097831485 0.0019449799 -19.1888 0 901600 -19.1888 -19.1888 -0.013685319 -0.026220638 -0.009082366 -0.0057529531 -19.1888 0 901700 -19.1888 -19.1888 -0.0062764361 -0.010569234 -0.0031801605 -0.005079914 -19.1888 0 901712 -19.1888 -19.1888 -0.00034019686 0.00052906812 0.00076666123 -0.0023163199 -19.1888 0 Loop time of 3.70814 on 1 procs for 585 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.188180349 -19.1888002648 -19.1888002648 Force two-norm initial, final = 0.129244 1.1845e-05 Force max component initial, final = 0.127141 9.77481e-06 Final line search alpha, max atom move = 1 9.77481e-06 Iterations, force evaluations = 585 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5454 | 3.5454 | 3.5454 | 0.0 | 95.61 Neigh | 0.044938 | 0.044938 | 0.044938 | 0.0 | 1.21 Comm | 0.031627 | 0.031627 | 0.031627 | 0.0 | 0.85 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.02 Other | | 0.08541 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901712 -19.197456 -19.197456 -11.125813 1.8305563 -0.021632453 -35.186364 -19.197456 0 901800 -19.198283 -19.198283 -1.3757549 -1.8907507 -1.588306 -0.64820793 -19.198283 0 901900 -19.198316 -19.198316 0.11530615 -0.032474311 0.72820636 -0.3498136 -19.198316 0 902000 -19.19832 -19.19832 0.058299065 0.26111113 0.11402505 -0.20023899 -19.19832 0 902100 -19.198323 -19.198323 0.033362189 0.086400281 -0.07429403 0.087980317 -19.198323 0 902200 -19.198323 -19.198323 -0.029013945 -0.048178296 -0.025813266 -0.013050273 -19.198323 0 902300 -19.198323 -19.198323 -0.0016405368 -0.0023837661 -0.00050916735 -0.0020286771 -19.198323 0 902400 -19.198323 -19.198323 -0.0009456338 -0.0015695287 0.0013852084 -0.0026525811 -19.198323 0 902442 -19.198323 -19.198323 3.4587747e-05 0.00020568073 -8.6816494e-05 -1.5100994e-05 -19.198323 0 Loop time of 4.61537 on 1 procs for 730 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1974560022 -19.1983226844 -19.1983226844 Force two-norm initial, final = 0.150848 1.34297e-06 Force max component initial, final = 0.148428 8.67185e-07 Final line search alpha, max atom move = 0.5 4.33593e-07 Iterations, force evaluations = 730 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3829 | 4.3829 | 4.3829 | 0.0 | 94.96 Neigh | 0.085369 | 0.085369 | 0.085369 | 0.0 | 1.85 Comm | 0.041573 | 0.041573 | 0.041573 | 0.0 | 0.90 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.00 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.02 Other | | 0.1045 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902442 -19.208408 -19.208408 -12.904534 1.3707166 0.026510707 -40.110829 -19.208408 0 902500 -19.209522 -19.209522 -2.3979141 -3.0398217 -0.58285062 -3.5710701 -19.209522 0 902600 -19.209559 -19.209559 -0.031240089 -0.20483132 0.16969701 -0.058585956 -19.209559 0 902700 -19.20956 -19.20956 0.001931908 -0.087467431 0.084645638 0.0086175169 -19.20956 0 902800 -19.20956 -19.20956 -0.00018079437 0.0017579967 0.00045169402 -0.0027520739 -19.20956 0 902900 -19.20956 -19.20956 -0.00027480344 0.00018095301 -0.00030883959 -0.00069652373 -19.20956 0 902997 -19.20956 -19.20956 -1.1170102e-05 -1.3085544e-05 -8.432576e-06 -1.1992187e-05 -19.20956 0 Loop time of 3.44182 on 1 procs for 555 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2084082434 -19.2095598887 -19.2095598887 Force two-norm initial, final = 0.171806 8.29113e-08 Force max component initial, final = 0.169123 5.51413e-08 Final line search alpha, max atom move = 1 5.51413e-08 Iterations, force evaluations = 555 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2693 | 3.2693 | 3.2693 | 0.0 | 94.99 Neigh | 0.062021 | 0.062021 | 0.062021 | 0.0 | 1.80 Comm | 0.030995 | 0.030995 | 0.030995 | 0.0 | 0.90 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.02 Other | | 0.0788 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902997 -19.221065 -19.221065 -14.684554 0.6337951 0.24702944 -44.934488 -19.221065 0 903000 -19.221151 -19.221151 3.6249468 -6.1748734 -5.0050809 22.054795 -19.221151 0 903100 -19.22251 -19.22251 0.054639616 -0.65636305 0.24652212 0.57375978 -19.22251 0 903200 -19.222527 -19.222527 -0.15883461 -0.21240065 -0.0099965339 -0.25410664 -19.222527 0 903300 -19.222528 -19.222528 0.038671118 0.05635929 0.054609909 0.0050441557 -19.222528 0 903400 -19.222528 -19.222528 0.0012013166 0.0015273453 -0.0031013291 0.0051779335 -19.222528 0 903500 -19.222528 -19.222528 0.0010543291 -0.0047162743 -0.001163407 0.0090426685 -19.222528 0 903600 -19.222528 -19.222528 -0.0022566427 -0.0018551237 -0.0036983353 -0.001216469 -19.222528 0 903700 -19.222528 -19.222528 0.014071149 0.019205683 0.01280362 0.010204144 -19.222528 0 903791 -19.222528 -19.222528 -0.00010275614 -4.7776054e-05 -0.00025603213 -4.4602361e-06 -19.222528 0 Loop time of 5.00745 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2210647606 -19.2225277265 -19.2225277265 Force two-norm initial, final = 0.19231 1.74585e-06 Force max component initial, final = 0.189363 1.07841e-06 Final line search alpha, max atom move = 1 1.07841e-06 Iterations, force evaluations = 794 1587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7831 | 4.7831 | 4.7831 | 0.0 | 95.52 Neigh | 0.065591 | 0.065591 | 0.065591 | 0.0 | 1.31 Comm | 0.043092 | 0.043092 | 0.043092 | 0.0 | 0.86 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.00 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.02 Other | | 0.1145 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 73 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903791 -19.235355 -19.235355 -16.057201 -0.47761226 0.56984386 -48.263835 -19.235355 0 903800 -19.236526 -19.236526 4.3473389 9.1854431 10.312013 -6.4554395 -19.236526 0 903900 -19.237076 -19.237076 0.067985874 0.67713666 -0.071246583 -0.40193246 -19.237076 0 904000 -19.237099 -19.237099 0.03424355 -0.20231402 0.21000677 0.095037905 -19.237099 0 904100 -19.237102 -19.237102 0.132669 0.34766199 -0.22559035 0.27593536 -19.237102 0 904200 -19.237104 -19.237104 0.043804162 0.064277161 -0.0099449511 0.077080276 -19.237104 0 904300 -19.237104 -19.237104 0.0075158082 0.0031045305 -0.035326987 0.054769881 -19.237104 0 904400 -19.237104 -19.237104 0.0080912194 -0.021900039 0.017727971 0.028445726 -19.237104 0 904500 -19.237104 -19.237104 -0.0024210363 0.002240179 -0.0077457787 -0.0017575092 -19.237104 0 904600 -19.237104 -19.237104 0.00026373855 -0.0011243227 6.9251127e-05 0.0018462872 -19.237104 0 904700 -19.237104 -19.237104 0.00025134469 0.0025360852 -0.0018469593 6.4908152e-05 -19.237104 0 904800 -19.237104 -19.237104 0.00034066948 -0.0022465713 0.0025856813 0.00068289848 -19.237104 0 904900 -19.237104 -19.237104 0.00028905944 0.0008536548 0.00016587493 -0.0001523514 -19.237104 0 905000 -19.237104 -19.237104 4.7790549e-05 4.4777384e-05 -8.0268799e-05 0.00017886306 -19.237104 0 905100 -19.237104 -19.237104 0.0001560491 0.00016169135 0.00015686217 0.00014959379 -19.237104 0 905180 -19.237104 -19.237104 0.00020003342 0.00013735504 0.00023766891 0.00022507632 -19.237104 0 Loop time of 8.61451 on 1 procs for 1389 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2353549332 -19.2371042757 -19.2371042757 Force two-norm initial, final = 0.20658 1.57856e-06 Force max component initial, final = 0.203275 1.00045e-06 Final line search alpha, max atom move = 1 1.00045e-06 Iterations, force evaluations = 1389 2777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2505 | 8.2505 | 8.2505 | 0.0 | 95.77 Neigh | 0.091026 | 0.091026 | 0.091026 | 0.0 | 1.06 Comm | 0.07326 | 0.07326 | 0.07326 | 0.0 | 0.85 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.0015442 | 0.0015442 | 0.0015442 | 0.0 | 0.02 Other | | 0.1979 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 103 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905180 -19.250959 -19.250959 -17.096702 -2.0217118 1.2202049 -50.488599 -19.250959 0 905200 -19.252661 -19.252661 -3.2029033 -5.4073364 -6.3710927 2.1697191 -19.252661 0 905300 -19.252912 -19.252912 0.2363006 0.079837185 0.25713441 0.37193022 -19.252912 0 905400 -19.25292 -19.25292 0.015080468 0.028647679 0.023617678 -0.0070239531 -19.25292 0 905500 -19.25292 -19.25292 0.12090331 0.15627916 0.051779086 0.15465167 -19.25292 0 905600 -19.252921 -19.252921 -0.0092868319 0.0054947422 -0.020855994 -0.012499244 -19.252921 0 905700 -19.252921 -19.252921 0.001642367 -0.0078050635 0.010748644 0.0019835208 -19.252921 0 905800 -19.252921 -19.252921 0.0004203922 0.00054898668 0.00017440916 0.00053778077 -19.252921 0 905871 -19.252921 -19.252921 -5.6996418e-06 6.37038e-05 -0.00013691584 5.6113119e-05 -19.252921 0 Loop time of 4.42712 on 1 procs for 691 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2509591925 -19.2529205484 -19.2529205484 Force two-norm initial, final = 0.216289 6.95435e-07 Force max component initial, final = 0.212514 5.75962e-07 Final line search alpha, max atom move = 1 5.75962e-07 Iterations, force evaluations = 691 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2125 | 4.2125 | 4.2125 | 0.0 | 95.15 Neigh | 0.075641 | 0.075641 | 0.075641 | 0.0 | 1.71 Comm | 0.038431 | 0.038431 | 0.038431 | 0.0 | 0.87 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.00 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.02 Other | | 0.09955 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 78 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905871 -19.267214 -19.267214 -17.399687 -3.9762348 2.3074989 -50.530324 -19.267214 0 905900 -19.269031 -19.269031 -3.4237699 -3.4021457 -4.1550383 -2.7141258 -19.269031 0 906000 -19.269219 -19.269219 0.035330789 0.0035249705 0.060920466 0.041546931 -19.269219 0 906100 -19.26922 -19.26922 -0.027949352 -0.008499055 -0.024003869 -0.051345131 -19.26922 0 906200 -19.26922 -19.26922 -0.085245371 -0.11326148 0.046023703 -0.18849833 -19.26922 0 906300 -19.26922 -19.26922 -0.0034818534 -0.0022801482 -0.0017102411 -0.0064551709 -19.26922 0 906400 -19.26922 -19.26922 1.3870684e-05 -0.00012311117 5.2709293e-05 0.00011201393 -19.26922 0 906419 -19.26922 -19.26922 -5.9417854e-05 -2.830546e-05 -5.0226775e-05 -9.9721326e-05 -19.26922 0 Loop time of 3.49159 on 1 procs for 548 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2672140458 -19.2692199982 -19.2692199982 Force two-norm initial, final = 0.217075 5.89837e-07 Force max component initial, final = 0.212554 4.19515e-07 Final line search alpha, max atom move = 1 4.19515e-07 Iterations, force evaluations = 548 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3109 | 3.3109 | 3.3109 | 0.0 | 94.82 Neigh | 0.070238 | 0.070238 | 0.070238 | 0.0 | 2.01 Comm | 0.031305 | 0.031305 | 0.031305 | 0.0 | 0.90 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.00 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.02 Other | | 0.07839 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43490 ave 43490 max 43490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43490 Ave neighs/atom = 374.914 Neighbor list builds = 75 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906419 -19.282955 -19.282955 -16.439865 -6.4662448 3.9401346 -46.793486 -19.282955 0 906500 -19.284682 -19.284682 -0.069194512 0.025456408 -0.2175045 -0.015535445 -19.284682 0 906600 -19.284705 -19.284705 0.18550565 0.10258436 0.066155419 0.38777717 -19.284705 0 906700 -19.284706 -19.284706 0.082108782 0.060556031 0.10630133 0.079468989 -19.284706 0 906800 -19.284706 -19.284706 -0.041243906 -0.02112221 -0.090567421 -0.012042086 -19.284706 0 906900 -19.284706 -19.284706 -0.0019440846 -0.0018611068 -0.00051504663 -0.0034561003 -19.284706 0 906948 -19.284706 -19.284706 -0.00037996584 -0.0005376175 -0.00083859119 0.00023631117 -19.284706 0 Loop time of 3.40127 on 1 procs for 529 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2829547514 -19.2847060637 -19.2847060637 Force two-norm initial, final = 0.20276 4.59075e-06 Force max component initial, final = 0.196713 3.52318e-06 Final line search alpha, max atom move = 1 3.52318e-06 Iterations, force evaluations = 529 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2351 | 3.2351 | 3.2351 | 0.0 | 95.12 Neigh | 0.059633 | 0.059633 | 0.059633 | 0.0 | 1.75 Comm | 0.029371 | 0.029371 | 0.029371 | 0.0 | 0.86 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.02 Other | | 0.07645 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 63 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906948 -19.296418 -19.296418 -14.022685 -9.2647419 6.0249609 -38.828275 -19.296418 0 907000 -19.297581 -19.297581 0.43355313 1.7595005 -0.61718468 0.15834359 -19.297581 0 907100 -19.29762 -19.29762 0.026832135 0.059772031 0.17387935 -0.15315497 -19.29762 0 907200 -19.297624 -19.297624 -0.019623314 -0.034368778 -0.02960186 0.0051006962 -19.297624 0 907300 -19.297624 -19.297624 -0.0060360327 -0.0013448517 -0.015854583 -0.00090866281 -19.297624 0 907400 -19.297624 -19.297624 -0.00028345795 -0.00023512021 -0.0011263529 0.00051109921 -19.297624 0 907500 -19.297624 -19.297624 -6.8584275e-06 -1.1601552e-05 -4.4407147e-06 -4.5330155e-06 -19.297624 0 907600 -19.297624 -19.297624 -1.0577424e-06 -1.1520711e-06 -3.2402272e-06 1.2190711e-06 -19.297624 0 907662 -19.297624 -19.297624 -5.5195192e-09 -7.5700338e-09 4.9961861e-09 -1.398471e-08 -19.297624 0 Loop time of 4.57421 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2964183647 -19.2976238329 -19.2976238329 Force two-norm initial, final = 0.172514 1.03332e-09 Force max component initial, final = 0.163137 2.48198e-10 Final line search alpha, max atom move = 0.5 1.24099e-10 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3824 | 4.3824 | 4.3824 | 0.0 | 95.81 Neigh | 0.048536 | 0.048536 | 0.048536 | 0.0 | 1.06 Comm | 0.038169 | 0.038169 | 0.038169 | 0.0 | 0.83 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.02 Other | | 0.1042 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907662 -19.305668 -19.305668 -9.9404881 -12.141818 8.6920094 -26.371656 -19.305668 0 907700 -19.306159 -19.306159 0.2423893 0.4078216 0.37033043 -0.050984122 -19.306159 0 907800 -19.306207 -19.306207 -0.059975651 -0.082172263 -0.071105508 -0.026649182 -19.306207 0 907900 -19.306207 -19.306207 -0.0022683753 0.0065740898 -0.010266598 -0.0031126183 -19.306207 0 908000 -19.306207 -19.306207 0.00055234599 0.0047631467 -0.0030621452 -4.3963631e-05 -19.306207 0 908083 -19.306207 -19.306207 4.4518755e-05 0.00012926391 -3.4599803e-05 3.8892162e-05 -19.306207 0 Loop time of 2.69002 on 1 procs for 421 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3056680967 -19.3062072804 -19.3062072804 Force two-norm initial, final = 0.129053 6.77011e-07 Force max component initial, final = 0.110751 5.42777e-07 Final line search alpha, max atom move = 1 5.42777e-07 Iterations, force evaluations = 421 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5663 | 2.5663 | 2.5663 | 0.0 | 95.40 Neigh | 0.039081 | 0.039081 | 0.039081 | 0.0 | 1.45 Comm | 0.023158 | 0.023158 | 0.023158 | 0.0 | 0.86 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.02 Other | | 0.06097 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908083 -19.309433 -19.309433 -3.7765038 -12.603959 11.374097 -10.09965 -19.309433 0 908100 -19.309511 -19.309511 0.50605443 0.1624655 2.9839157 -1.6282179 -19.309511 0 908200 -19.309522 -19.309522 -0.2301152 -0.08003293 -0.3994196 -0.21089306 -19.309522 0 908300 -19.309523 -19.309523 0.018199653 0.03151719 -0.015072295 0.038154065 -19.309523 0 908400 -19.309523 -19.309523 -0.035826964 -0.015798384 -0.058442932 -0.033239577 -19.309523 0 908500 -19.309523 -19.309523 0.0021587578 0.0010201018 0.0029602847 0.002495887 -19.309523 0 908600 -19.309523 -19.309523 3.6798958e-05 -0.00033813502 0.00045474213 -6.2102309e-06 -19.309523 0 908700 -19.309523 -19.309523 -0.00025315288 -0.00014791343 -0.00030066656 -0.00031087865 -19.309523 0 908794 -19.309523 -19.309523 2.2067402e-09 2.7147623e-07 8.4613693e-08 -3.4946971e-07 -19.309523 0 Loop time of 4.45266 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3094325025 -19.3095225556 -19.3095225556 Force two-norm initial, final = 0.0833613 2.82846e-09 Force max component initial, final = 0.0529165 1.46727e-09 Final line search alpha, max atom move = 0.5 7.33633e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3015 | 4.3015 | 4.3015 | 0.0 | 96.61 Neigh | 0.012959 | 0.012959 | 0.012959 | 0.0 | 0.29 Comm | 0.034984 | 0.034984 | 0.034984 | 0.0 | 0.79 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.02 Other | | 0.1023 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908794 -19.307977 -19.307977 1.7928163 -12.536682 13.056333 4.858798 -19.307977 0 908800 -19.308003 -19.308003 2.9355933 2.6140287 3.1035226 3.0892286 -19.308003 0 908900 -19.308009 -19.308009 -0.022727272 0.017853136 -0.016007716 -0.070027236 -19.308009 0 909000 -19.308009 -19.308009 -0.016816199 0.01341742 -0.023874261 -0.039991755 -19.308009 0 909100 -19.308009 -19.308009 -0.008274161 0.011102331 -0.029144007 -0.006780807 -19.308009 0 909200 -19.308009 -19.308009 -0.0015182235 -0.0018938093 -0.0014704803 -0.001190381 -19.308009 0 909300 -19.308009 -19.308009 4.309501e-05 -0.00020877111 -0.00054533291 0.00088338905 -19.308009 0 909400 -19.308009 -19.308009 0.00070966753 0.00074700395 0.00056717125 0.00081482738 -19.308009 0 909500 -19.308009 -19.308009 -4.8187001e-05 -4.5531089e-05 -8.3283027e-05 -1.5746888e-05 -19.308009 0 909546 -19.308009 -19.308009 1.096676e-05 -1.1960513e-05 5.1117709e-05 -6.2569159e-06 -19.308009 0 Loop time of 4.69939 on 1 procs for 752 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3079774445 -19.3080087596 -19.3080087596 Force two-norm initial, final = 0.0787807 3.39743e-07 Force max component initial, final = 0.05481 2.14545e-07 Final line search alpha, max atom move = 1 2.14545e-07 Iterations, force evaluations = 752 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5465 | 4.5465 | 4.5465 | 0.0 | 96.75 Neigh | 0.006717 | 0.006717 | 0.006717 | 0.0 | 0.14 Comm | 0.036627 | 0.036627 | 0.036627 | 0.0 | 0.78 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.02 Other | | 0.1085 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909546 -19.302981 -19.302981 6.0026434 -11.266344 13.53376 15.740514 -19.302981 0 909600 -19.303162 -19.303162 -0.31144145 -0.22409959 -0.24782466 -0.46240012 -19.303162 0 909700 -19.303165 -19.303165 -0.024198164 -0.12820114 0.017494748 0.038111901 -19.303165 0 909800 -19.303165 -19.303165 -0.017075952 0.075818717 -0.01501711 -0.11202947 -19.303165 0 909900 -19.303166 -19.303166 0.016244762 0.021118168 0.020276538 0.0073395814 -19.303166 0 910000 -19.303166 -19.303166 -0.0010031322 0.0049765221 -0.0016208718 -0.0063650469 -19.303166 0 910100 -19.303166 -19.303166 -0.0007554287 -0.0010480934 -0.00012566201 -0.0010925307 -19.303166 0 910200 -19.303166 -19.303166 -2.0167479e-06 -1.3004041e-07 -3.0255548e-06 -2.8946485e-06 -19.303166 0 910252 -19.303166 -19.303166 4.3607421e-11 -8.0376828e-10 2.0031795e-10 7.3427259e-10 -19.303166 0 Loop time of 4.45852 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3029810383 -19.3031664203 -19.3031664203 Force two-norm initial, final = 0.100017 1.0541e-09 Force max component initial, final = 0.0660812 2.83314e-10 Final line search alpha, max atom move = 0.5 1.41657e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2946 | 4.2946 | 4.2946 | 0.0 | 96.32 Neigh | 0.024488 | 0.024488 | 0.024488 | 0.0 | 0.55 Comm | 0.036088 | 0.036088 | 0.036088 | 0.0 | 0.81 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.00 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.02 Other | | 0.1023 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910252 -19.296421 -19.296421 8.4347909 -9.20729 12.798131 21.713531 -19.296421 0 910300 -19.296733 -19.296733 0.21669899 0.14877993 0.27591106 0.22540599 -19.296733 0 910400 -19.296744 -19.296744 -0.026584127 -0.020827826 -0.068004986 0.0090804301 -19.296744 0 910500 -19.296744 -19.296744 -0.010708311 -0.091192278 0.0087869584 0.050280386 -19.296744 0 910600 -19.296744 -19.296744 -0.0092315257 -0.024079021 -0.00012265867 -0.0034928978 -19.296744 0 910700 -19.296744 -19.296744 -0.00095001019 -0.0016739442 -0.00053441568 -0.00064167064 -19.296744 0 910800 -19.296744 -19.296744 -1.334212e-05 -8.1628622e-05 0.00010881501 -6.7212745e-05 -19.296744 0 910900 -19.296744 -19.296744 -1.8733603e-05 -4.0789207e-05 -3.9621649e-06 -1.1449438e-05 -19.296744 0 910963 -19.296744 -19.296744 -3.9671769e-08 -2.5450821e-06 1.2921309e-06 1.1339359e-06 -19.296744 0 Loop time of 4.4102 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2964210291 -19.2967443265 -19.2967443265 Force two-norm initial, final = 0.114046 3.23719e-08 Force max component initial, final = 0.0911713 1.06909e-08 Final line search alpha, max atom move = 0.5 5.34546e-09 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2551 | 4.2551 | 4.2551 | 0.0 | 96.48 Neigh | 0.019547 | 0.019547 | 0.019547 | 0.0 | 0.44 Comm | 0.034711 | 0.034711 | 0.034711 | 0.0 | 0.79 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.02 Other | | 0.09987 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910963 -19.289774 -19.289774 8.6741181 -7.6522913 10.98579 22.688856 -19.289774 0 911000 -19.29009 -19.29009 0.23876069 0.15367766 0.29624073 0.26636368 -19.29009 0 911100 -19.290116 -19.290116 0.016112724 0.42161579 -0.092281345 -0.28099628 -19.290116 0 911200 -19.290116 -19.290116 0.009834132 0.13227117 -0.005389242 -0.097379531 -19.290116 0 911300 -19.290116 -19.290116 0.016546775 -0.013749815 0.013314448 0.050075691 -19.290116 0 911400 -19.290116 -19.290116 -0.011383057 0.0097344241 -0.026947231 -0.016936364 -19.290116 0 911500 -19.290116 -19.290116 0.0050802235 -0.0074946035 0.012858925 0.009876349 -19.290116 0 911600 -19.290116 -19.290116 -0.0012222846 0.0083006253 -0.0055853835 -0.0063820955 -19.290116 0 911700 -19.290116 -19.290116 0.0036745491 0.0059932755 0.0090535908 -0.0040232189 -19.290116 0 911800 -19.290116 -19.290116 0.0001102319 1.6887292e-05 0.00012206723 0.00019174117 -19.290116 0 911900 -19.290116 -19.290116 -8.4190437e-07 -1.4265865e-06 -1.2767527e-06 1.7762612e-07 -19.290116 0 912000 -19.290116 -19.290116 3.6105148e-10 1.8404955e-08 4.5527558e-08 -6.2849359e-08 -19.290116 0 912100 -19.290116 -19.290116 6.6546263e-09 1.132149e-08 -8.9499939e-09 1.7592383e-08 -19.290116 0 912101 -19.290116 -19.290116 3.9989478e-10 4.1591094e-09 -7.7058651e-11 -2.8823665e-09 -19.290116 0 Loop time of 7.07875 on 1 procs for 1138 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2897741847 -19.2901161253 -19.2901161253 Force two-norm initial, final = 0.112145 2.25732e-11 Force max component initial, final = 0.0952885 1.7474e-11 Final line search alpha, max atom move = 1 1.7474e-11 Iterations, force evaluations = 1138 2273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8349 | 6.8349 | 6.8349 | 0.0 | 96.55 Neigh | 0.02662 | 0.02662 | 0.02662 | 0.0 | 0.38 Comm | 0.0558 | 0.0558 | 0.0558 | 0.0 | 0.79 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.00 Modify | 0.0012138 | 0.0012138 | 0.0012138 | 0.0 | 0.02 Other | | 0.16 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43682 ave 43682 max 43682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43682 Ave neighs/atom = 376.569 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912101 -19.283903 -19.283903 7.5010879 -6.0748422 8.6512776 19.926828 -19.283903 0 912200 -19.284173 -19.284173 -0.57173832 -0.29767368 -1.025554 -0.39198726 -19.284173 0 912300 -19.284174 -19.284174 0.0059974358 0.010691017 -0.0087668441 0.016068134 -19.284174 0 912400 -19.284174 -19.284174 0.0073094106 0.0086049483 0.0083978835 0.0049254 -19.284174 0 912500 -19.284174 -19.284174 0.004948857 0.034749408 -0.024841206 0.0049383691 -19.284174 0 912600 -19.284174 -19.284174 0.0043306173 0.013626645 0.0039136412 -0.0045484338 -19.284174 0 912700 -19.284174 -19.284174 0.0001156657 0.00020460414 0.00030218763 -0.00015979466 -19.284174 0 912800 -19.284174 -19.284174 7.0242411e-05 3.092756e-05 8.4793509e-05 9.5006163e-05 -19.284174 0 912900 -19.284174 -19.284174 2.7105221e-08 1.3685548e-08 2.3910174e-08 4.3719941e-08 -19.284174 0 912925 -19.284174 -19.284174 1.9373e-12 -1.1010835e-09 9.0050115e-10 2.0639427e-10 -19.284174 0 Loop time of 5.27234 on 1 procs for 824 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2839033167 -19.2841739633 -19.2841739633 Force two-norm initial, final = 0.096156 2.04164e-11 Force max component initial, final = 0.0837081 4.62683e-12 Final line search alpha, max atom move = 0.5 2.31342e-12 Iterations, force evaluations = 824 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0826 | 5.0826 | 5.0826 | 0.0 | 96.40 Neigh | 0.028117 | 0.028117 | 0.028117 | 0.0 | 0.53 Comm | 0.041707 | 0.041707 | 0.041707 | 0.0 | 0.79 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.02 Other | | 0.1188 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44130 ave 44130 max 44130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44130 Ave neighs/atom = 380.431 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912925 -19.279276 -19.279276 6.0339045 -4.3342836 6.546297 15.8897 -19.279276 0 913000 -19.279444 -19.279444 -0.013493997 0.1418224 -0.19375548 0.011451092 -19.279444 0 913100 -19.279445 -19.279445 -0.02285187 -0.14574398 0.0022644127 0.074923957 -19.279445 0 913200 -19.279446 -19.279446 -0.1084105 -0.24156611 0.0080580678 -0.091723452 -19.279446 0 913300 -19.279447 -19.279447 0.022788362 -0.11088826 0.021642182 0.15761116 -19.279447 0 913400 -19.279448 -19.279448 0.15462792 0.13969276 0.22004747 0.10414353 -19.279448 0 913500 -19.279448 -19.279448 -0.059734859 -0.064595871 -0.091761594 -0.022847113 -19.279448 0 913600 -19.279448 -19.279448 0.0093544756 -0.00065424641 0.011607754 0.017109919 -19.279448 0 913700 -19.279448 -19.279448 -0.00090547048 0.0019855791 -0.001706258 -0.0029957325 -19.279448 0 913800 -19.279448 -19.279448 8.5083658e-05 -0.00018599971 9.4722666e-05 0.00034652802 -19.279448 0 913900 -19.279448 -19.279448 -1.652765e-05 -1.0487275e-05 7.4394823e-07 -3.9839622e-05 -19.279448 0 913982 -19.279448 -19.279448 -2.6688311e-09 -4.3000054e-07 3.8178649e-07 4.0207552e-08 -19.279448 0 Loop time of 6.64042 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2792761345 -19.2794478628 -19.2794478628 Force two-norm initial, final = 0.075581 2.24887e-08 Force max component initial, final = 0.0667629 5.72141e-09 Final line search alpha, max atom move = 0.5 2.86071e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4162 | 6.4162 | 6.4162 | 0.0 | 96.62 Neigh | 0.019451 | 0.019451 | 0.019451 | 0.0 | 0.29 Comm | 0.052125 | 0.052125 | 0.052125 | 0.0 | 0.78 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.0011637 | 0.0011637 | 0.0011637 | 0.0 | 0.02 Other | | 0.1512 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44546 ave 44546 max 44546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44546 Ave neighs/atom = 384.017 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913982 -19.27617 -19.27617 4.1020229 -2.6646018 4.1669494 10.803721 -19.27617 0 914000 -19.276237 -19.276237 -0.06223825 -0.095924245 -0.20263184 0.11184134 -19.276237 0 914100 -19.276249 -19.276249 0.0014052998 -0.033359155 0.0020292075 0.035545847 -19.276249 0 914200 -19.276249 -19.276249 0.011724001 0.0085355928 0.017260128 0.0093762821 -19.276249 0 914300 -19.276249 -19.276249 0.011342996 0.012433517 0.02048259 0.0011128822 -19.276249 0 914400 -19.276249 -19.276249 -0.000117971 1.904225e-05 -0.00010663611 -0.00026631915 -19.276249 0 914500 -19.276249 -19.276249 4.7968117e-05 1.9659664e-05 3.4802537e-05 8.944215e-05 -19.276249 0 914600 -19.276249 -19.276249 -3.1209909e-06 3.3097567e-07 1.4212013e-06 -1.111515e-05 -19.276249 0 914641 -19.276249 -19.276249 -1.1832191e-06 -1.9858152e-06 -1.8874523e-06 3.2361009e-07 -19.276249 0 Loop time of 4.19819 on 1 procs for 659 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2761695524 -19.2762490611 -19.2762490611 Force two-norm initial, final = 0.0506884 1.16079e-08 Force max component initial, final = 0.0454013 8.34643e-09 Final line search alpha, max atom move = 1 8.34643e-09 Iterations, force evaluations = 659 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0619 | 4.0619 | 4.0619 | 0.0 | 96.75 Neigh | 0.0071311 | 0.0071311 | 0.0071311 | 0.0 | 0.17 Comm | 0.032473 | 0.032473 | 0.032473 | 0.0 | 0.77 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.02 Other | | 0.09583 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44522 ave 44522 max 44522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44522 Ave neighs/atom = 383.81 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914641 -19.274697 -19.274697 1.8567319 -1.4369337 1.9055461 5.1015833 -19.274697 0 914700 -19.274715 -19.274715 0.41279379 0.56015519 0.37605563 0.30217054 -19.274715 0 914800 -19.274716 -19.274716 0.036071187 0.042632025 0.059763319 0.0058182185 -19.274716 0 914900 -19.274716 -19.274716 0.0024637253 0.014385539 0.014427234 -0.021421597 -19.274716 0 915000 -19.274716 -19.274716 -0.12651183 -0.14537342 -0.20912432 -0.025037765 -19.274716 0 915100 -19.274716 -19.274716 -5.5356594e-05 0.00015568347 -0.00011010975 -0.0002116435 -19.274716 0 915121 -19.274716 -19.274716 -0.00032932549 -0.00012570952 4.1040405e-05 -0.00090330736 -19.274716 0 Loop time of 2.9853 on 1 procs for 480 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2746974548 -19.2747157857 -19.2747157857 Force two-norm initial, final = 0.0240367 4.99793e-06 Force max component initial, final = 0.0214413 3.79645e-06 Final line search alpha, max atom move = 1 3.79645e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8904 | 2.8904 | 2.8904 | 0.0 | 96.82 Neigh | 0.0032604 | 0.0032604 | 0.0032604 | 0.0 | 0.11 Comm | 0.023141 | 0.023141 | 0.023141 | 0.0 | 0.78 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.02 Other | | 0.06779 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915121 -19.274899 -19.274899 -0.27163919 -0.0098753777 -0.22711274 -0.57792945 -19.274899 0 915200 -19.274899 -19.274899 -0.0026755874 -0.0225867 0.0063905981 0.0081693391 -19.274899 0 915300 -19.274899 -19.274899 -0.00064734844 0.0001993335 0.0013329531 -0.003474332 -19.274899 0 915400 -19.274899 -19.274899 0.00022950958 0.00020782837 0.00020632884 0.00027437152 -19.274899 0 915500 -19.274899 -19.274899 1.301927e-05 1.3678795e-05 2.8279773e-05 -2.9007559e-06 -19.274899 0 915600 -19.274899 -19.274899 -5.8133761e-08 -7.2932781e-07 1.0656138e-06 -5.1068728e-07 -19.274899 0 915612 -19.274899 -19.274899 2.3032549e-06 2.2477689e-06 4.0502335e-06 6.1176247e-07 -19.274899 0 Loop time of 3.01623 on 1 procs for 491 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2748990971 -19.2748992955 -19.2748992955 Force two-norm initial, final = 0.00264196 1.9862e-08 Force max component initial, final = 0.0024291 1.70234e-08 Final line search alpha, max atom move = 1 1.70234e-08 Iterations, force evaluations = 491 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9234 | 2.9234 | 2.9234 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023229 | 0.023229 | 0.023229 | 0.0 | 0.77 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.02 Other | | 0.06891 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44522 ave 44522 max 44522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44522 Ave neighs/atom = 383.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915612 -19.276766 -19.276766 -2.2671036 1.5199533 -2.2617297 -6.0595345 -19.276766 0 915700 -19.276792 -19.276792 -0.013554946 -0.15187153 0.029119832 0.082086862 -19.276792 0 915800 -19.276792 -19.276792 -0.0036497564 0.0053660096 0.0017636494 -0.018078928 -19.276792 0 915900 -19.276792 -19.276792 0.0048024073 0.0047049153 0.0027006023 0.0070017042 -19.276792 0 916000 -19.276792 -19.276792 -0.0048957536 -0.0034543199 -0.0052792081 -0.0059537328 -19.276792 0 916100 -19.276792 -19.276792 -2.05169e-05 1.5907887e-05 8.5534715e-06 -8.6012057e-05 -19.276792 0 916196 -19.276792 -19.276792 -2.8381527e-05 -3.6933205e-05 8.7125396e-06 -5.6923914e-05 -19.276792 0 Loop time of 3.69523 on 1 procs for 584 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2767662215 -19.2767923438 -19.2767923438 Force two-norm initial, final = 0.0283439 3.37438e-07 Force max component initial, final = 0.0254687 2.39258e-07 Final line search alpha, max atom move = 1 2.39258e-07 Iterations, force evaluations = 584 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5741 | 3.5741 | 3.5741 | 0.0 | 96.72 Neigh | 0.0080659 | 0.0080659 | 0.0080659 | 0.0 | 0.22 Comm | 0.028682 | 0.028682 | 0.028682 | 0.0 | 0.78 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.00 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.02 Other | | 0.08364 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916196 -19.280248 -19.280248 -4.0512218 3.2893769 -4.2928997 -11.150143 -19.280248 0 916200 -19.280266 -19.280266 -2.5155206 1.4951408 5.2017974 -14.2435 -19.280266 0 916300 -19.280337 -19.280337 0.0052774357 0.032216816 -0.18546785 0.16908334 -19.280337 0 916400 -19.280338 -19.280338 0.039046049 0.085132368 0.0079564334 0.024049346 -19.280338 0 916500 -19.280338 -19.280338 0.017482226 0.0086551707 0.042207705 0.001583803 -19.280338 0 916600 -19.280338 -19.280338 -0.015753096 -0.00065818246 -0.017832282 -0.028768825 -19.280338 0 916700 -19.280338 -19.280338 0.0028495517 0.0017815592 0.0014562674 0.0053108286 -19.280338 0 916800 -19.280338 -19.280338 -0.00075286576 -0.00054713946 0.00094550972 -0.0026569676 -19.280338 0 916900 -19.280338 -19.280338 0.0002789658 -0.008995101 0.0065951107 0.0032368878 -19.280338 0 917000 -19.280338 -19.280338 -0.00042924914 -0.00063051781 4.7232143e-05 -0.00070446176 -19.280338 0 917100 -19.280338 -19.280338 -1.8757289e-05 -9.9483749e-06 -2.7949365e-05 -1.8374126e-05 -19.280338 0 917200 -19.280338 -19.280338 -6.1095697e-07 -8.6667624e-07 -9.9103326e-07 2.4838571e-08 -19.280338 0 Loop time of 6.21396 on 1 procs for 1004 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2802475429 -19.2803377412 -19.2803377412 Force two-norm initial, final = 0.0528542 7.70367e-09 Force max component initial, final = 0.0468615 4.16468e-09 Final line search alpha, max atom move = 1 4.16468e-09 Iterations, force evaluations = 1004 2005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0106 | 6.0106 | 6.0106 | 0.0 | 96.73 Neigh | 0.014129 | 0.014129 | 0.014129 | 0.0 | 0.23 Comm | 0.048087 | 0.048087 | 0.048087 | 0.0 | 0.77 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.01 Modify | 0.0011127 | 0.0011127 | 0.0011127 | 0.0 | 0.02 Other | | 0.1397 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44552 ave 44552 max 44552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44552 Ave neighs/atom = 384.069 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917200 -19.28519 -19.28519 -5.990401 4.1997065 -6.3534082 -15.817501 -19.28519 0 917300 -19.28537 -19.28537 0.032678497 0.095256752 -0.17611783 0.17889657 -19.28537 0 917400 -19.285371 -19.285371 -0.00023633659 -0.05539502 0.07566634 -0.020980329 -19.285371 0 917500 -19.285372 -19.285372 0.0085148084 -0.061327437 -0.033447454 0.12031932 -19.285372 0 917600 -19.285372 -19.285372 -0.0076583256 -0.004435519 -0.0039731901 -0.014566268 -19.285372 0 917700 -19.285372 -19.285372 -0.0012492424 -0.0070230491 0.0033356114 -6.0289627e-05 -19.285372 0 917800 -19.285372 -19.285372 -6.4304956e-06 6.226379e-05 -4.7284928e-05 -3.427035e-05 -19.285372 0 917900 -19.285372 -19.285372 -1.7263891e-06 -6.9320455e-07 -5.1414876e-06 6.5552485e-07 -19.285372 0 917906 -19.285372 -19.285372 -7.7853089e-08 -8.6405519e-08 -1.1175691e-07 -3.5396839e-08 -19.285372 0 Loop time of 4.43981 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2851902101 -19.2853723209 -19.2853723209 Force two-norm initial, final = 0.0748527 3.89209e-08 Force max component initial, final = 0.0664692 7.90286e-09 Final line search alpha, max atom move = 0.5 3.95143e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2801 | 4.2801 | 4.2801 | 0.0 | 96.40 Neigh | 0.023422 | 0.023422 | 0.023422 | 0.0 | 0.53 Comm | 0.035148 | 0.035148 | 0.035148 | 0.0 | 0.79 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.02 Other | | 0.1002 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44200 ave 44200 max 44200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44200 Ave neighs/atom = 381.034 Neighbor list builds = 25 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917906 -19.29128 -19.29128 -7.1218594 5.8341972 -8.2342705 -18.965505 -19.29128 0 918000 -19.291548 -19.291548 -0.31514981 -0.8011062 -0.35428435 0.20994113 -19.291548 0 918100 -19.291551 -19.291551 -0.0030559804 -0.012585392 -0.0092592167 0.012676667 -19.291551 0 918200 -19.291551 -19.291551 -0.00066368255 0.01030645 -0.0031479534 -0.0091495439 -19.291551 0 918300 -19.291551 -19.291551 0.0045671517 0.04663421 -0.019531677 -0.013401078 -19.291551 0 918400 -19.291551 -19.291551 0.00055117236 0.0014333303 0.00047451585 -0.00025432909 -19.291551 0 918500 -19.291551 -19.291551 0.00036734007 0.00010371309 0.00071194641 0.00028636071 -19.291551 0 918600 -19.291551 -19.291551 4.5535693e-05 5.7969427e-06 8.0703217e-05 5.0106919e-05 -19.291551 0 918627 -19.291551 -19.291551 -3.050744e-06 1.3024843e-05 2.4401172e-05 -4.6578246e-05 -19.291551 0 Loop time of 4.61393 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2912798269 -19.291550845 -19.291550845 Force two-norm initial, final = 0.0915689 2.28229e-07 Force max component initial, final = 0.0796836 1.95707e-07 Final line search alpha, max atom move = 1 1.95707e-07 Iterations, force evaluations = 721 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4443 | 4.4443 | 4.4443 | 0.0 | 96.32 Neigh | 0.027814 | 0.027814 | 0.027814 | 0.0 | 0.60 Comm | 0.036713 | 0.036713 | 0.036713 | 0.0 | 0.80 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.00 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.02 Other | | 0.1042 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43864 ave 43864 max 43864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43864 Ave neighs/atom = 378.138 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918627 -19.297958 -19.297958 -7.8176819 7.3746462 -10.051156 -20.776536 -19.297958 0 918700 -19.298265 -19.298265 0.46950013 2.0623871 0.34512072 -0.99900748 -19.298265 0 918800 -19.298282 -19.298282 3.8923039e-05 0.11078741 0.17536419 -0.28603483 -19.298282 0 918900 -19.298283 -19.298283 -0.039600371 0.017982468 -0.019901125 -0.11688246 -19.298283 0 919000 -19.298283 -19.298283 0.0077237407 0.024944404 0.013287899 -0.015061081 -19.298283 0 919100 -19.298283 -19.298283 -0.0015003474 -0.0027975431 -0.00032516106 -0.0013783381 -19.298283 0 919200 -19.298283 -19.298283 8.0591023e-05 0.0017716765 -0.0020778809 0.00054797748 -19.298283 0 919300 -19.298283 -19.298283 9.4910737e-05 4.6569152e-05 3.5146335e-05 0.00020301672 -19.298283 0 919400 -19.298283 -19.298283 5.1087173e-05 -0.00019648162 0.00042283252 -7.3089376e-05 -19.298283 0 919500 -19.298283 -19.298283 2.25916e-06 2.8247163e-06 2.1954092e-06 1.7573546e-06 -19.298283 0 919521 -19.298283 -19.298283 7.8590677e-07 -1.130971e-06 1.6052954e-06 1.883396e-06 -19.298283 0 Loop time of 5.55231 on 1 procs for 894 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2979580303 -19.2982826127 -19.2982826127 Force two-norm initial, final = 0.103144 1.73845e-08 Force max component initial, final = 0.087274 7.91184e-09 Final line search alpha, max atom move = 0.5 3.95592e-09 Iterations, force evaluations = 894 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3482 | 5.3482 | 5.3482 | 0.0 | 96.32 Neigh | 0.031268 | 0.031268 | 0.031268 | 0.0 | 0.56 Comm | 0.04526 | 0.04526 | 0.04526 | 0.0 | 0.82 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.02 Other | | 0.1263 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43664 ave 43664 max 43664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43664 Ave neighs/atom = 376.414 Neighbor list builds = 35 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919521 -19.304302 -19.304302 -7.1689096 9.1073201 -11.60271 -19.011339 -19.304302 0 919600 -19.304577 -19.304577 -0.47041761 -0.29145913 -0.34136312 -0.77843058 -19.304577 0 919700 -19.304582 -19.304582 -0.45603286 -0.35855419 -0.40642481 -0.60311957 -19.304582 0 919800 -19.304583 -19.304583 0.09691273 -0.036724644 0.34357009 -0.01610726 -19.304583 0 919900 -19.304585 -19.304585 0.089293939 0.13019864 0.074741978 0.062941197 -19.304585 0 920000 -19.304586 -19.304586 0.00080586235 0.002401803 0.0015946764 -0.0015788924 -19.304586 0 920100 -19.304586 -19.304586 -0.00016268562 0.00038118317 -0.00025479232 -0.00061444771 -19.304586 0 920200 -19.304586 -19.304586 -7.3122244e-05 -4.3858504e-05 2.5697482e-07 -0.0001757652 -19.304586 0 920233 -19.304586 -19.304586 1.667135e-06 2.1249349e-06 1.5893314e-06 1.2871388e-06 -19.304586 0 Loop time of 4.49043 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3043015507 -19.3045857241 -19.3045857241 Force two-norm initial, final = 0.102259 9.17691e-08 Force max component initial, final = 0.0798404 2.33181e-08 Final line search alpha, max atom move = 0.5 1.16591e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.32 | 4.32 | 4.32 | 0.0 | 96.20 Neigh | 0.030206 | 0.030206 | 0.030206 | 0.0 | 0.67 Comm | 0.036783 | 0.036783 | 0.036783 | 0.0 | 0.82 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.02 Other | | 0.1024 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43656 ave 43656 max 43656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43656 Ave neighs/atom = 376.345 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920233 -19.308843 -19.308843 -5.0314347 10.869531 -12.596942 -13.366893 -19.308843 0 920300 -19.308988 -19.308988 -0.17173478 -0.33376117 -0.028081132 -0.15336203 -19.308988 0 920400 -19.308991 -19.308991 -0.12801052 -0.11012475 -0.068154909 -0.2057519 -19.308991 0 920500 -19.308991 -19.308991 0.03916783 0.069389308 0.0054922071 0.042621974 -19.308991 0 920600 -19.308991 -19.308991 -0.0019279969 0.013215243 -0.013584744 -0.0054144894 -19.308991 0 920700 -19.308991 -19.308991 0.0047001707 0.00454784 -0.0024166758 0.011969348 -19.308991 0 920800 -19.308991 -19.308991 -0.0056626795 -0.0059480296 -0.0046907485 -0.0063492603 -19.308991 0 920900 -19.308991 -19.308991 0.0011423167 0.0014838555 0.00050640996 0.0014366847 -19.308991 0 921000 -19.308991 -19.308991 -0.00059256251 -0.00069999922 -0.0010080731 -6.9615206e-05 -19.308991 0 921100 -19.308991 -19.308991 0.00013500156 -8.714955e-05 0.00021988742 0.00027226681 -19.308991 0 921200 -19.308991 -19.308991 4.9471086e-06 2.1652129e-05 1.6267235e-06 -8.4375272e-06 -19.308991 0 921300 -19.308991 -19.308991 -2.7662502e-06 -1.0697213e-05 4.2598682e-06 -1.8614058e-06 -19.308991 0 921400 -19.308991 -19.308991 -5.3884761e-07 -1.2300186e-06 9.2299356e-07 -1.3095178e-06 -19.308991 0 921500 -19.308991 -19.308991 -1.1035094e-07 -7.5359955e-08 -1.7699832e-07 -7.8694549e-08 -19.308991 0 921600 -19.308991 -19.308991 -5.8638675e-08 5.9878548e-08 -1.8352182e-07 -5.2272752e-08 -19.308991 0 921656 -19.308991 -19.308991 -1.5640155e-10 -1.933982e-10 -5.2034682e-10 2.4454035e-10 -19.308991 0 Loop time of 8.93866 on 1 procs for 1423 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3088428616 -19.3089908664 -19.3089908664 Force two-norm initial, final = 0.0902955 6.06411e-11 Force max component initial, final = 0.0561243 1.33144e-11 Final line search alpha, max atom move = 0.5 6.65721e-12 Iterations, force evaluations = 1423 2843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6482 | 8.6482 | 8.6482 | 0.0 | 96.75 Neigh | 0.012597 | 0.012597 | 0.012597 | 0.0 | 0.14 Comm | 0.070266 | 0.070266 | 0.070266 | 0.0 | 0.79 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.00 Modify | 0.0015595 | 0.0015595 | 0.0015595 | 0.0 | 0.02 Other | | 0.2057 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43624 ave 43624 max 43624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43624 Ave neighs/atom = 376.069 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921656 -19.309746 -19.309746 -0.8663473 12.490068 -12.689028 -2.4000814 -19.309746 0 921700 -19.309764 -19.309764 -0.060253581 -0.074244517 -0.079465014 -0.027051211 -19.309764 0 921800 -19.309764 -19.309764 0.014988215 0.024256088 0.042457351 -0.021748793 -19.309764 0 921900 -19.309764 -19.309764 0.0019796794 -0.0068857113 -0.024553596 0.037378346 -19.309764 0 922000 -19.309764 -19.309764 -0.00052969426 0.0053461535 0.016894507 -0.023829743 -19.309764 0 922100 -19.309764 -19.309764 -0.0013036719 0.0010917125 -0.00069505022 -0.004307678 -19.309764 0 922200 -19.309764 -19.309764 0.0032921727 0.001745322 0.0031457233 0.0049854729 -19.309764 0 922300 -19.309764 -19.309764 -0.0045268727 -0.0045076843 -0.0070302163 -0.0020427176 -19.309764 0 922400 -19.309764 -19.309764 0.00016451555 0.00016025288 -6.9751712e-06 0.00034026894 -19.309764 0 922500 -19.309764 -19.309764 -0.00018415929 8.3735628e-06 -0.00033031971 -0.00023053173 -19.309764 0 922600 -19.309764 -19.309764 4.8328335e-06 -2.2324141e-05 2.1416867e-05 1.5405775e-05 -19.309764 0 922700 -19.309764 -19.309764 -3.8870235e-07 -3.4007979e-07 -4.2833444e-08 -7.8319383e-07 -19.309764 0 922713 -19.309764 -19.309764 1.5795861e-09 5.0433488e-09 1.5057692e-09 -1.8103597e-09 -19.309764 0 Loop time of 6.67185 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3097456626 -19.3097641373 -19.3097641373 Force two-norm initial, final = 0.0754503 8.22541e-10 Force max component initial, final = 0.0532706 1.81749e-10 Final line search alpha, max atom move = 0.5 9.08746e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4594 | 6.4594 | 6.4594 | 0.0 | 96.82 Neigh | 0.0057778 | 0.0057778 | 0.0057778 | 0.0 | 0.09 Comm | 0.051986 | 0.051986 | 0.051986 | 0.0 | 0.78 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.0012007 | 0.0012007 | 0.0012007 | 0.0 | 0.02 Other | | 0.1532 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43624 ave 43624 max 43624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43624 Ave neighs/atom = 376.069 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922713 -19.305382 -19.305382 5.1439544 13.364295 -11.628438 13.696006 -19.305382 0 922800 -19.305526 -19.305526 -0.055113548 0.10854905 -0.15520306 -0.11868664 -19.305526 0 922900 -19.305527 -19.305527 0.0010668584 0.005756632 -0.0085530551 0.0059969984 -19.305527 0 923000 -19.305528 -19.305528 0.0005279726 0.0022100783 -0.003845893 0.0032197324 -19.305528 0 923100 -19.305528 -19.305528 0.00069779478 0.00018589083 0.00011847977 0.0017890138 -19.305528 0 923200 -19.305528 -19.305528 0.0031042022 0.006502604 -0.0095730609 0.012383064 -19.305528 0 923300 -19.305528 -19.305528 0.00063243094 -0.00030250848 0.0038187586 -0.0016189573 -19.305528 0 923400 -19.305528 -19.305528 -0.00068482781 -0.00056997657 -0.0013762394 -0.0001082674 -19.305528 0 923425 -19.305528 -19.305528 1.6104864e-05 0.00039983065 0.0004379848 -0.00078950085 -19.305528 0 Loop time of 4.56984 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3053821563 -19.3055275417 -19.3055275417 Force two-norm initial, final = 0.0946953 4.1932e-06 Force max component initial, final = 0.0574967 3.31422e-06 Final line search alpha, max atom move = 1 3.31422e-06 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4071 | 4.4071 | 4.4071 | 0.0 | 96.44 Neigh | 0.019487 | 0.019487 | 0.019487 | 0.0 | 0.43 Comm | 0.037535 | 0.037535 | 0.037535 | 0.0 | 0.82 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.02 Other | | 0.1047 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43656 ave 43656 max 43656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43656 Ave neighs/atom = 376.345 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923425 -19.295353 -19.295353 11.824331 12.794902 -9.6015153 32.279607 -19.295353 0 923500 -19.296043 -19.296043 -0.55647524 0.37919869 -1.0541618 -0.99446259 -19.296043 0 923600 -19.296053 -19.296053 -0.038001134 -0.26126339 0.061258153 0.086001831 -19.296053 0 923700 -19.296055 -19.296055 0.1484476 -0.042205814 0.38335052 0.10419811 -19.296055 0 923800 -19.296056 -19.296056 -0.0068499851 -0.0071850716 -0.01049835 -0.0028665337 -19.296056 0 923900 -19.296057 -19.296057 -0.0039386857 -0.00019749126 -0.016938613 0.005320047 -19.296057 0 924000 -19.296057 -19.296057 -0.0049452663 0.00024101472 -0.0068348627 -0.0082419509 -19.296057 0 924100 -19.296057 -19.296057 -0.0044726758 -0.008493736 0.0077583968 -0.012682688 -19.296057 0 924200 -19.296057 -19.296057 0.0088064966 -0.00051373587 0.016429407 0.010503819 -19.296057 0 924300 -19.296057 -19.296057 0.0029901422 0.0032390735 0.0075752293 -0.001843876 -19.296057 0 924400 -19.296057 -19.296057 0.0011310581 0.00020868214 0.0026110206 0.00057347147 -19.296057 0 924440 -19.296057 -19.296057 0.0022326913 0.0038799631 0.0021951368 0.0006229739 -19.296057 0 Loop time of 6.48988 on 1 procs for 1015 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2953532172 -19.2960567092 -19.2960567092 Force two-norm initial, final = 0.153618 1.93224e-05 Force max component initial, final = 0.13553 1.62938e-05 Final line search alpha, max atom move = 1 1.62938e-05 Iterations, force evaluations = 1015 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2468 | 6.2468 | 6.2468 | 0.0 | 96.26 Neigh | 0.04286 | 0.04286 | 0.04286 | 0.0 | 0.66 Comm | 0.051752 | 0.051752 | 0.051752 | 0.0 | 0.80 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.0011158 | 0.0011158 | 0.0011158 | 0.0 | 0.02 Other | | 0.1471 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43600 ave 43600 max 43600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43600 Ave neighs/atom = 375.862 Neighbor list builds = 45 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924440 -19.280984 -19.280984 17.720516 10.894611 -7.0144233 49.281362 -19.280984 0 924500 -19.282441 -19.282441 3.3714086 2.7645008 5.0734814 2.2762436 -19.282441 0 924600 -19.282492 -19.282492 0.022727681 0.031495812 0.054534157 -0.017846928 -19.282492 0 924700 -19.282493 -19.282493 0.012254162 -0.014009702 0.039803593 0.010968594 -19.282493 0 924800 -19.282493 -19.282493 0.0024338404 0.0085120083 -0.0042274696 0.0030169825 -19.282493 0 924900 -19.282493 -19.282493 -0.004448975 -0.014824163 0.003284163 -0.0018069244 -19.282493 0 925000 -19.282493 -19.282493 -0.010226163 -0.012624666 -0.011519024 -0.0065347983 -19.282493 0 925100 -19.282493 -19.282493 -0.0017777416 2.6123194e-05 -0.0018556476 -0.0035037005 -19.282493 0 925200 -19.282493 -19.282493 -0.0012306558 -0.0011037297 -0.0011442929 -0.0014439449 -19.282493 0 925245 -19.282493 -19.282493 -0.00019812271 -0.00015475327 -0.00026446226 -0.0001751526 -19.282493 0 Loop time of 5.0763 on 1 procs for 805 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2809835473 -19.2824928613 -19.2824928613 Force two-norm initial, final = 0.217765 1.50875e-06 Force max component initial, final = 0.206978 1.11137e-06 Final line search alpha, max atom move = 1 1.11137e-06 Iterations, force evaluations = 805 1607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8705 | 4.8705 | 4.8705 | 0.0 | 95.95 Neigh | 0.048779 | 0.048779 | 0.048779 | 0.0 | 0.96 Comm | 0.041838 | 0.041838 | 0.041838 | 0.0 | 0.82 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.00 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.02 Other | | 0.1142 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43576 ave 43576 max 43576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43576 Ave neighs/atom = 375.655 Neighbor list builds = 54 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925245 -19.264535 -19.264535 21.080459 7.9154325 -4.6640057 59.989951 -19.264535 0 925300 -19.2666 -19.2666 -0.1891387 -0.2737875 -0.25531391 -0.038314686 -19.2666 0 925400 -19.266676 -19.266676 0.019882842 -0.0038371209 0.071612411 -0.0081267649 -19.266676 0 925500 -19.266676 -19.266676 -0.013013582 -0.083193743 0.10046454 -0.056311545 -19.266676 0 925600 -19.266676 -19.266676 0.12117098 0.16802395 0.12979318 0.065695812 -19.266676 0 925700 -19.266676 -19.266676 0.0076170503 0.015247932 0.0027012823 0.0049019369 -19.266676 0 925800 -19.266676 -19.266676 0.00060448547 0.0008982997 0.00017459447 0.00074056223 -19.266676 0 925850 -19.266676 -19.266676 -3.4359037e-05 -0.00026979894 0.00074203837 -0.00057531654 -19.266676 0 Loop time of 3.84515 on 1 procs for 605 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2645345803 -19.2666763593 -19.2666763593 Force two-norm initial, final = 0.259605 4.30911e-06 Force max component initial, final = 0.252071 3.11984e-06 Final line search alpha, max atom move = 1 3.11984e-06 Iterations, force evaluations = 605 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.666 | 3.666 | 3.666 | 0.0 | 95.34 Neigh | 0.058884 | 0.058884 | 0.058884 | 0.0 | 1.53 Comm | 0.033052 | 0.033052 | 0.033052 | 0.0 | 0.86 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.00 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.02 Other | | 0.08645 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43546 ave 43546 max 43546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43546 Ave neighs/atom = 375.397 Neighbor list builds = 66 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925850 -19.247927 -19.247927 22.499331 5.1437966 -2.6664817 65.020677 -19.247927 0 925900 -19.250229 -19.250229 1.717725 5.4499177 -3.7736873 3.4769447 -19.250229 0 926000 -19.250311 -19.250311 -1.5007209 -1.6593515 -1.6755049 -1.1673064 -19.250311 0 926100 -19.250321 -19.250321 -0.46498038 -0.48962318 -0.42647352 -0.47884444 -19.250321 0 926200 -19.250323 -19.250323 -0.16264387 -0.45752616 0.041915687 -0.072321146 -19.250323 0 926300 -19.250326 -19.250326 -0.054568685 -0.10832409 0.0095398299 -0.064921795 -19.250326 0 926400 -19.250326 -19.250326 0.042723021 0.077079115 0.038595193 0.012494755 -19.250326 0 926500 -19.250326 -19.250326 -0.0045329787 -0.025760908 0.018027932 -0.0058659608 -19.250326 0 926600 -19.250327 -19.250327 0.0010603561 0.004276666 0.00037507253 -0.0014706703 -19.250327 0 926683 -19.250327 -19.250327 -0.002634268 -0.0029479206 -0.0035209143 -0.0014339691 -19.250327 0 Loop time of 5.36501 on 1 procs for 833 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2479268865 -19.2503265024 -19.2503265024 Force two-norm initial, final = 0.279258 2.0266e-05 Force max component initial, final = 0.273365 1.48119e-05 Final line search alpha, max atom move = 1 1.48119e-05 Iterations, force evaluations = 833 1663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1235 | 5.1235 | 5.1235 | 0.0 | 95.50 Neigh | 0.073499 | 0.073499 | 0.073499 | 0.0 | 1.37 Comm | 0.045409 | 0.045409 | 0.045409 | 0.0 | 0.85 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.00 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.02 Other | | 0.1214 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926683 -19.232342 -19.232342 21.410221 1.8157407 -1.5685247 63.983446 -19.232342 0 926700 -19.234297 -19.234297 -5.3933089 -5.3167422 -4.2003484 -6.662836 -19.234297 0 926800 -19.234625 -19.234625 0.53124579 0.38539057 0.61677384 0.59157297 -19.234625 0 926900 -19.234633 -19.234633 -0.041556205 -0.081542971 0.0078089082 -0.050934553 -19.234633 0 927000 -19.234633 -19.234633 -0.023339105 -0.017493602 -0.038304375 -0.014219337 -19.234633 0 927100 -19.234634 -19.234634 -0.014889976 -0.001153756 -0.0063442012 -0.037171971 -19.234634 0 927200 -19.234634 -19.234634 0.00066696896 0.00090475234 0.00043402471 0.00066212984 -19.234634 0 927300 -19.234634 -19.234634 -0.00095791869 -0.0028049748 -0.00078366917 0.00071488788 -19.234634 0 927400 -19.234634 -19.234634 -0.00051740081 -0.0001790041 -0.00098534822 -0.00038785012 -19.234634 0 927500 -19.234634 -19.234634 7.3340806e-05 7.0719363e-05 8.9821265e-05 5.948179e-05 -19.234634 0 927600 -19.234634 -19.234634 -1.7222925e-07 -2.1821504e-07 -1.7515766e-07 -1.2331505e-07 -19.234634 0 927700 -19.234634 -19.234634 1.8996599e-09 2.5837817e-09 1.0247425e-09 2.0904555e-09 -19.234634 0 927795 -19.234634 -19.234634 2.4720955e-11 1.0278547e-10 6.0294968e-11 -8.8917573e-11 -19.234634 0 Loop time of 6.99954 on 1 procs for 1112 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2323420331 -19.2346336475 -19.2346336475 Force two-norm initial, final = 0.274011 1.06512e-12 Force max component initial, final = 0.269175 4.32737e-13 Final line search alpha, max atom move = 1 4.32737e-13 Iterations, force evaluations = 1112 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7228 | 6.7228 | 6.7228 | 0.0 | 96.05 Neigh | 0.056916 | 0.056916 | 0.056916 | 0.0 | 0.81 Comm | 0.057834 | 0.057834 | 0.057834 | 0.0 | 0.83 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0012667 | 0.0012667 | 0.0012667 | 0.0 | 0.02 Other | | 0.1604 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 66 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927795 -19.218277 -19.218277 19.801613 -0.030499665 -0.73648869 60.171826 -19.218277 0 927800 -19.219335 -19.219335 -68.290342 -87.317703 -90.499638 -27.053685 -19.219335 0 927900 -19.220228 -19.220228 -0.42636469 -0.57307744 -0.45337758 -0.25263906 -19.220228 0 928000 -19.220249 -19.220249 0.17367195 -0.2266602 0.71367975 0.033996296 -19.220249 0 928100 -19.220259 -19.220259 -0.5615301 0.28248015 -0.73065097 -1.2364195 -19.220259 0 928200 -19.220275 -19.220275 0.26051533 0.54600807 0.34572152 -0.11018361 -19.220275 0 928300 -19.220276 -19.220276 -0.018020586 -0.0081390139 -0.026918911 -0.019003832 -19.220276 0 928400 -19.220276 -19.220276 -0.0010098622 -0.00052101265 -0.0016609982 -0.00084757577 -19.220276 0 928500 -19.220276 -19.220276 -2.1358655e-06 1.3464079e-05 3.8653236e-06 -2.3736999e-05 -19.220276 0 928501 -19.220276 -19.220276 -2.1358655e-06 1.3464079e-05 3.8653236e-06 -2.3736999e-05 -19.220276 0 Loop time of 4.47951 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.218277314 -19.2202755627 -19.2202755627 Force two-norm initial, final = 0.25754 1.11678e-06 Force max component initial, final = 0.2533 2.90961e-07 Final line search alpha, max atom move = 0.5 1.4548e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2647 | 4.2647 | 4.2647 | 0.0 | 95.20 Neigh | 0.072671 | 0.072671 | 0.072671 | 0.0 | 1.62 Comm | 0.039245 | 0.039245 | 0.039245 | 0.0 | 0.88 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.00 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.02 Other | | 0.102 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 76 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928501 -19.205934 -19.205934 17.781083 -0.99587691 -0.27533189 54.614457 -19.205934 0 928600 -19.207564 -19.207564 1.9945269 5.1705073 1.1872237 -0.37415029 -19.207564 0 928700 -19.207573 -19.207573 -2.6291464e-05 -0.092479411 -0.066142409 0.15854295 -19.207573 0 928800 -19.207573 -19.207573 0.041869986 0.072312549 -0.091324929 0.14462234 -19.207573 0 928900 -19.207574 -19.207574 -0.025986077 -0.20523739 0.087676162 0.039602992 -19.207574 0 929000 -19.207574 -19.207574 -0.00052170026 -0.00053133352 -0.0020283586 0.00099459134 -19.207574 0 929100 -19.207574 -19.207574 -0.00043709335 0.0013832873 -0.0032786072 0.00058403989 -19.207574 0 929133 -19.207574 -19.207574 8.2182558e-05 -0.00038872164 0.00021507273 0.00042019658 -19.207574 0 Loop time of 4.00374 on 1 procs for 632 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.205934486 -19.2075738697 -19.2075738697 Force two-norm initial, final = 0.233776 2.82826e-06 Force max component initial, final = 0.230045 1.7699e-06 Final line search alpha, max atom move = 1 1.7699e-06 Iterations, force evaluations = 632 1263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8249 | 3.8249 | 3.8249 | 0.0 | 95.53 Neigh | 0.052464 | 0.052464 | 0.052464 | 0.0 | 1.31 Comm | 0.034184 | 0.034184 | 0.034184 | 0.0 | 0.85 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.02 Other | | 0.09135 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929133 -19.207093 -19.207093 0.60078839 0.14248101 -0.22172731 1.8816115 -19.207093 0 929200 -19.207096 -19.207096 0.013254094 0.020198761 0.020823302 -0.0012597805 -19.207096 0 929300 -19.207096 -19.207096 0.0067813607 0.012806326 0.014869996 -0.0073322403 -19.207096 0 929400 -19.207096 -19.207096 -0.0045061548 -0.0038202682 -0.0011109179 -0.0085872783 -19.207096 0 929493 -19.207096 -19.207096 8.1800926e-08 -1.2432684e-05 -2.0599606e-05 3.3277693e-05 -19.207096 0 Loop time of 2.22005 on 1 procs for 360 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2070933343 -19.2070955543 -19.2070955543 Force two-norm initial, final = 0.00813048 1.82698e-07 Force max component initial, final = 0.00793023 1.40252e-07 Final line search alpha, max atom move = 0.5 7.01259e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1475 | 2.1475 | 2.1475 | 0.0 | 96.73 Neigh | 0.0032201 | 0.0032201 | 0.0032201 | 0.0 | 0.15 Comm | 0.01752 | 0.01752 | 0.01752 | 0.0 | 0.79 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.00 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.02 Other | | 0.05128 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929493 -19.194882 -19.194882 15.452735 -1.6931994 0.0090326697 48.042373 -19.194882 0 929500 -19.195751 -19.195751 2.673024 0.79666053 0.99779674 6.2246146 -19.195751 0 929600 -19.196136 -19.196136 -0.40902947 -0.17233539 -0.10749736 -0.94725567 -19.196136 0 929700 -19.196146 -19.196146 -0.035288899 -0.030729449 -0.10604038 0.030903129 -19.196146 0 929800 -19.196147 -19.196147 0.030729637 0.021637045 -0.0008053837 0.071357249 -19.196147 0 929900 -19.196147 -19.196147 0.0011415143 0.001051771 0.0014218545 0.00095091745 -19.196147 0 930000 -19.196147 -19.196147 3.5930088e-05 -1.4674466e-05 0.00025389689 -0.00013143216 -19.196147 0 930100 -19.196147 -19.196147 5.7014282e-09 8.0297635e-08 -7.6837647e-09 -5.5509586e-08 -19.196147 0 930200 -19.196147 -19.196147 6.3127657e-10 1.2092313e-08 -2.2724683e-10 -9.9712362e-09 -19.196147 0 930269 -19.196147 -19.196147 -1.5777342e-10 -3.0902308e-10 -5.9143716e-10 4.2713997e-10 -19.196147 0 Loop time of 4.92516 on 1 procs for 776 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1948821555 -19.1961465555 -19.1961465555 Force two-norm initial, final = 0.205745 5.54192e-12 Force max component initial, final = 0.202484 2.49387e-12 Final line search alpha, max atom move = 1 2.49387e-12 Iterations, force evaluations = 776 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7007 | 4.7007 | 4.7007 | 0.0 | 95.44 Neigh | 0.068369 | 0.068369 | 0.068369 | 0.0 | 1.39 Comm | 0.042448 | 0.042448 | 0.042448 | 0.0 | 0.86 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.02 Other | | 0.1126 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 74 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930269 -19.185987 -19.185987 12.894 -2.1929283 0.046529625 40.828398 -19.185987 0 930300 -19.186813 -19.186813 1.6540085 4.606213 -1.5434551 1.8992676 -19.186813 0 930400 -19.186911 -19.186911 -0.039710486 -0.027760714 -0.0063201801 -0.085050562 -19.186911 0 930500 -19.186912 -19.186912 0.07296481 0.10746254 0.076718773 0.03471312 -19.186912 0 930600 -19.186912 -19.186912 -0.028378148 -0.067035262 -0.13534312 0.11724394 -19.186912 0 930700 -19.186912 -19.186912 0.0060699864 0.017645917 0.01474562 -0.014181578 -19.186912 0 930800 -19.186912 -19.186912 -0.002356306 -0.00094335951 -0.0030804288 -0.0030451297 -19.186912 0 930900 -19.186912 -19.186912 -0.00052376122 -0.00041623933 -0.0013850051 0.00022996076 -19.186912 0 931000 -19.186912 -19.186912 -0.0012614467 0.00029426027 -0.0025434567 -0.0015351436 -19.186912 0 931100 -19.186912 -19.186912 -3.422119e-07 6.5373662e-06 -1.5713482e-06 -5.9926537e-06 -19.186912 0 931200 -19.186912 -19.186912 3.9766582e-07 4.9495664e-07 3.2458061e-07 3.7346022e-07 -19.186912 0 931231 -19.186912 -19.186912 -1.7571028e-08 -8.1474185e-10 -3.3132672e-08 -1.8765671e-08 -19.186912 0 Loop time of 6.29938 on 1 procs for 962 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1859874924 -19.18691206 -19.18691206 Force two-norm initial, final = 0.175028 2.31139e-10 Force max component initial, final = 0.172168 1.39772e-10 Final line search alpha, max atom move = 1 1.39772e-10 Iterations, force evaluations = 962 1919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0637 | 6.0637 | 6.0637 | 0.0 | 96.26 Neigh | 0.039871 | 0.039871 | 0.039871 | 0.0 | 0.63 Comm | 0.050849 | 0.050849 | 0.050849 | 0.0 | 0.81 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.00 Modify | 0.0011377 | 0.0011377 | 0.0011377 | 0.0 | 0.02 Other | | 0.1436 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931231 -19.178668 -19.178668 10.582758 -2.2030442 0.11072925 33.840589 -19.178668 0 931300 -19.179292 -19.179292 -0.48441665 -2.7131272 -0.95774893 2.2176262 -19.179292 0 931400 -19.179309 -19.179309 -0.076507055 -0.1437942 -0.27525851 0.18953154 -19.179309 0 931500 -19.179309 -19.179309 0.0045955832 -0.14094474 0.028291611 0.12643988 -19.179309 0 931600 -19.17931 -19.17931 0.0040763862 -0.023699646 0.0034573583 0.032471446 -19.17931 0 931700 -19.17931 -19.17931 -0.040577985 -0.063970408 -0.049435531 -0.008328018 -19.17931 0 931800 -19.17931 -19.17931 0.0048992865 -0.00059120995 0.0044744682 0.010814601 -19.17931 0 931900 -19.17931 -19.17931 -0.00046762412 -0.0037139202 -0.00041166695 0.0027227147 -19.17931 0 932000 -19.17931 -19.17931 -0.00019939335 0.00018014285 -0.00025997769 -0.00051834521 -19.17931 0 932100 -19.17931 -19.17931 -1.4142722e-05 -6.7508353e-05 -2.9964673e-06 2.8076654e-05 -19.17931 0 932200 -19.17931 -19.17931 6.7431288e-07 -8.1766397e-08 1.6305255e-06 4.7417951e-07 -19.17931 0 932288 -19.17931 -19.17931 3.8904973e-10 1.969161e-09 5.7729921e-09 -6.5750039e-09 -19.17931 0 Loop time of 6.62321 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1786677555 -19.1793097811 -19.1793097811 Force two-norm initial, final = 0.145185 3.41001e-10 Force max component initial, final = 0.142765 9.79742e-11 Final line search alpha, max atom move = 0.5 4.89871e-11 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3791 | 6.3791 | 6.3791 | 0.0 | 96.31 Neigh | 0.038368 | 0.038368 | 0.038368 | 0.0 | 0.58 Comm | 0.053244 | 0.053244 | 0.053244 | 0.0 | 0.80 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.00 Modify | 0.0011632 | 0.0011632 | 0.0011632 | 0.0 | 0.02 Other | | 0.1511 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932288 -19.172843 -19.172843 8.2027732 -2.3407025 0.019575258 26.929447 -19.172843 0 932300 -19.17317 -19.17317 -2.5895109 -2.2896208 -2.4202097 -3.0587021 -19.17317 0 932400 -19.173255 -19.173255 -0.065839525 -0.087998522 -0.02578286 -0.083737194 -19.173255 0 932500 -19.173255 -19.173255 -0.092987323 -0.051459323 -0.12127551 -0.10622714 -19.173255 0 932600 -19.173256 -19.173256 -0.048823351 -0.064565409 -0.018292693 -0.06361195 -19.173256 0 932700 -19.173256 -19.173256 -0.037886568 0.038085634 -0.11556032 -0.036185021 -19.173256 0 932800 -19.173256 -19.173256 0.0036849158 0.063382217 -0.05598246 0.0036549904 -19.173256 0 932900 -19.173256 -19.173256 0.0021499939 0.0091037278 -0.002331259 -0.000322487 -19.173256 0 933000 -19.173256 -19.173256 -2.4094993e-05 -0.00038304822 -0.00061390103 0.00092466427 -19.173256 0 933100 -19.173256 -19.173256 -0.00038664215 -0.0051400237 0.0033256297 0.00065446758 -19.173256 0 933200 -19.173256 -19.173256 -0.0011131808 -0.00188961 -0.00051337519 -0.00093655733 -19.173256 0 933300 -19.173256 -19.173256 5.9624657e-05 -0.00021154674 0.00033948787 5.0932841e-05 -19.173256 0 933345 -19.173256 -19.173256 2.3531795e-07 2.5728237e-06 2.0113279e-06 -3.8781977e-06 -19.173256 0 Loop time of 6.53774 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.172842605 -19.1732558995 -19.1732558995 Force two-norm initial, final = 0.115742 7.44367e-07 Force max component initial, final = 0.113652 1.64066e-07 Final line search alpha, max atom move = 0.5 8.20328e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3111 | 6.3111 | 6.3111 | 0.0 | 96.53 Neigh | 0.025258 | 0.025258 | 0.025258 | 0.0 | 0.39 Comm | 0.051613 | 0.051613 | 0.051613 | 0.0 | 0.79 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.0012517 | 0.0012517 | 0.0012517 | 0.0 | 0.02 Other | | 0.1483 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 29 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933345 -19.168424 -19.168424 6.3225629 -1.629263 0.093785013 20.503167 -19.168424 0 933400 -19.168651 -19.168651 -0.026219161 0.042931269 -0.11434127 -0.0072474786 -19.168651 0 933500 -19.168664 -19.168664 -0.062113644 0.13654364 -0.13886707 -0.18401751 -19.168664 0 933600 -19.168666 -19.168666 0.013483511 0.075483867 -0.071183191 0.036149856 -19.168666 0 933700 -19.168666 -19.168666 -0.00028440817 0.0054615489 0.022041164 -0.028355937 -19.168666 0 933800 -19.168666 -19.168666 0.0026170826 0.0036509373 -0.0017236793 0.0059239899 -19.168666 0 933900 -19.168666 -19.168666 0.00099573368 0.0010173693 0.00025848405 0.0017113477 -19.168666 0 934000 -19.168666 -19.168666 1.0876999e-05 8.5650403e-06 9.8279629e-06 1.4237994e-05 -19.168666 0 934100 -19.168666 -19.168666 -4.4412715e-08 -3.4679248e-08 1.284597e-07 -2.2701859e-07 -19.168666 0 934200 -19.168666 -19.168666 -8.7365206e-08 -6.1063084e-08 -1.1426818e-07 -8.6764355e-08 -19.168666 0 934226 -19.168666 -19.168666 -5.4905814e-11 -1.9246679e-09 -1.1899646e-09 2.9499151e-09 -19.168666 0 Loop time of 5.52805 on 1 procs for 881 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.168424199 -19.1686663306 -19.1686663306 Force two-norm initial, final = 0.0880713 1.86255e-11 Force max component initial, final = 0.0865575 1.24536e-11 Final line search alpha, max atom move = 1 1.24536e-11 Iterations, force evaluations = 881 1757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3371 | 5.3371 | 5.3371 | 0.0 | 96.55 Neigh | 0.020445 | 0.020445 | 0.020445 | 0.0 | 0.37 Comm | 0.043534 | 0.043534 | 0.043534 | 0.0 | 0.79 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.02 Other | | 0.1258 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934226 -19.16535 -19.16535 4.3300896 -1.2106384 0.13414738 14.06676 -19.16535 0 934300 -19.165466 -19.165466 0.034571816 0.32922519 -0.012817418 -0.21269232 -19.165466 0 934400 -19.165468 -19.165468 0.034628183 0.030867591 0.074606692 -0.001589735 -19.165468 0 934500 -19.165468 -19.165468 0.0015191818 0.0083032774 -0.010905919 0.0071601872 -19.165468 0 934600 -19.165468 -19.165468 -0.00024749546 -0.00032733436 -0.0001533791 -0.00026177292 -19.165468 0 934608 -19.165468 -19.165468 1.5624149e-05 2.2602663e-05 4.0184126e-06 2.025137e-05 -19.165468 0 Loop time of 2.39882 on 1 procs for 382 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1653499407 -19.1654677544 -19.1654677544 Force two-norm initial, final = 0.0604797 4.40913e-07 Force max component initial, final = 0.0593994 9.54612e-08 Final line search alpha, max atom move = 0.5 4.77306e-08 Iterations, force evaluations = 382 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3079 | 2.3079 | 2.3079 | 0.0 | 96.21 Neigh | 0.015907 | 0.015907 | 0.015907 | 0.0 | 0.66 Comm | 0.019566 | 0.019566 | 0.019566 | 0.0 | 0.82 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.00 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.02 Other | | 0.05495 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934608 -19.163585 -19.163585 2.2386867 -1.1120167 0.0087324518 7.8193444 -19.163585 0 934700 -19.163623 -19.163623 0.11066539 0.16489902 0.10802455 0.059072604 -19.163623 0 934800 -19.163624 -19.163624 0.03241784 0.041109773 0.079306272 -0.023162526 -19.163624 0 934900 -19.163624 -19.163624 -0.0040278127 -0.021699826 -0.017826303 0.027442691 -19.163624 0 935000 -19.163624 -19.163624 -0.001443125 -0.0014357309 0.0036280544 -0.0065216985 -19.163624 0 935100 -19.163624 -19.163624 -0.00080673483 -0.0012493178 -0.0016645342 0.00049364754 -19.163624 0 935200 -19.163624 -19.163624 -0.00035564749 -6.2709916e-05 -0.00049003251 -0.00051420003 -19.163624 0 935300 -19.163624 -19.163624 -2.8929551e-06 -1.6156706e-05 9.315165e-06 -1.8373242e-06 -19.163624 0 935314 -19.163624 -19.163624 1.1499604e-08 -3.4248757e-07 1.1046284e-07 2.6652354e-07 -19.163624 0 Loop time of 4.40096 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1635853932 -19.1636237824 -19.1636237824 Force two-norm initial, final = 0.0338532 3.15515e-08 Force max component initial, final = 0.0330243 5.62605e-09 Final line search alpha, max atom move = 0.5 2.81302e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2533 | 4.2533 | 4.2533 | 0.0 | 96.64 Neigh | 0.010337 | 0.010337 | 0.010337 | 0.0 | 0.23 Comm | 0.034774 | 0.034774 | 0.034774 | 0.0 | 0.79 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.00 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.02 Other | | 0.1016 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935314 -19.163089 -19.163089 0.86246538 0.1127324 0.035059063 2.4396047 -19.163089 0 935400 -19.163092 -19.163092 0.0035177638 0.024092384 -0.0086836339 -0.0048554585 -19.163092 0 935500 -19.163092 -19.163092 8.545923e-05 0.00014202229 4.6747518e-05 6.7607886e-05 -19.163092 0 935600 -19.163092 -19.163092 5.5047726e-06 7.608075e-06 -7.1481022e-06 1.6054345e-05 -19.163092 0 935692 -19.163092 -19.163092 4.5093203e-08 2.2668573e-07 -1.425794e-07 5.1173276e-08 -19.163092 0 Loop time of 2.31051 on 1 procs for 378 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1630886037 -19.1630920685 -19.1630920685 Force two-norm initial, final = 0.010452 1.41815e-09 Force max component initial, final = 0.0103044 9.57504e-10 Final line search alpha, max atom move = 0.5 4.78752e-10 Iterations, force evaluations = 378 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2352 | 2.2352 | 2.2352 | 0.0 | 96.74 Neigh | 0.003927 | 0.003927 | 0.003927 | 0.0 | 0.17 Comm | 0.018224 | 0.018224 | 0.018224 | 0.0 | 0.79 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.02 Other | | 0.05267 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935692 -19.163851 -19.163851 -1.1663879 0.19810047 -0.26119606 -3.4360681 -19.163851 0 935700 -19.163856 -19.163856 0.063005787 0.080091091 0.13856524 -0.029638971 -19.163856 0 935800 -19.163858 -19.163858 0.0097934692 0.0052738147 0.014585479 0.0095211139 -19.163858 0 935900 -19.163858 -19.163858 -0.0053645602 8.4163046e-05 -0.011283116 -0.0048947272 -19.163858 0 936000 -19.163858 -19.163858 0.0086917645 0.0068033743 0.01339045 0.0058814697 -19.163858 0 936076 -19.163858 -19.163858 0.00020784773 0.00059597654 0.001223071 -0.0011955044 -19.163858 0 Loop time of 2.52753 on 1 procs for 384 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1638509393 -19.1638580265 -19.1638580265 Force two-norm initial, final = 0.0147735 7.8199e-06 Force max component initial, final = 0.0145137 5.16598e-06 Final line search alpha, max atom move = 1 5.16598e-06 Iterations, force evaluations = 384 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4474 | 2.4474 | 2.4474 | 0.0 | 96.83 Neigh | 0.0022888 | 0.0022888 | 0.0022888 | 0.0 | 0.09 Comm | 0.019547 | 0.019547 | 0.019547 | 0.0 | 0.77 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.02 Other | | 0.05774 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936076 -19.165889 -19.165889 -2.6045916 0.9469207 -0.077236914 -8.6834587 -19.165889 0 936100 -19.165932 -19.165932 -1.4637632 -0.34972118 -2.5573811 -1.4841872 -19.165932 0 936200 -19.165938 -19.165938 -0.012392603 -0.02625662 0.016456425 -0.027377615 -19.165938 0 936300 -19.165938 -19.165938 -0.019471531 -0.025264025 -0.012584894 -0.020565673 -19.165938 0 936400 -19.165938 -19.165938 -0.0048588792 -0.00053714441 -0.0070094737 -0.0070300194 -19.165938 0 936500 -19.165938 -19.165938 -0.00023904474 -0.00047784984 0.00054532285 -0.00078460722 -19.165938 0 936600 -19.165938 -19.165938 -0.00041164601 0.0013136667 -0.00040687687 -0.0021417279 -19.165938 0 936700 -19.165938 -19.165938 4.1870562e-07 1.1673143e-06 2.5084109e-06 -2.4196083e-06 -19.165938 0 936800 -19.165938 -19.165938 -2.1522031e-06 -1.6138551e-06 -2.8504057e-06 -1.9923484e-06 -19.165938 0 936806 -19.165938 -19.165938 1.7155487e-07 -4.6986295e-08 8.7657985e-07 -3.1492895e-07 -19.165938 0 Loop time of 4.45876 on 1 procs for 730 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1658894895 -19.1659383464 -19.1659383464 Force two-norm initial, final = 0.0374277 4.82937e-09 Force max component initial, final = 0.0366767 3.70209e-09 Final line search alpha, max atom move = 1 3.70209e-09 Iterations, force evaluations = 730 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3141 | 4.3141 | 4.3141 | 0.0 | 96.76 Neigh | 0.0067961 | 0.0067961 | 0.0067961 | 0.0 | 0.15 Comm | 0.034634 | 0.034634 | 0.034634 | 0.0 | 0.78 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.02 Other | | 0.1022 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936806 -19.169252 -19.169252 -4.4807028 1.0165223 -0.24952709 -14.209104 -19.169252 0 936900 -19.169381 -19.169381 -0.038371782 0.19816412 -0.65484334 0.34156387 -19.169381 0 937000 -19.169382 -19.169382 0.047742595 -0.11075555 0.016298707 0.23768463 -19.169382 0 937100 -19.169383 -19.169383 -0.057425769 -0.17864116 0.089482606 -0.083118755 -19.169383 0 937200 -19.169383 -19.169383 0.020119402 0.10823003 -0.015020074 -0.03285175 -19.169383 0 937300 -19.169383 -19.169383 0.014604639 0.035850571 -0.020953194 0.028916541 -19.169383 0 937400 -19.169383 -19.169383 0.0018039168 -0.00052200341 0.00028057657 0.0056531774 -19.169383 0 937500 -19.169383 -19.169383 0.010497842 0.0049375137 0.01061816 0.015937854 -19.169383 0 937600 -19.169383 -19.169383 0.00070453109 0.00057481966 0.00082956209 0.00070921153 -19.169383 0 937700 -19.169383 -19.169383 4.5595074e-07 2.8964839e-06 -6.6180647e-08 -1.462451e-06 -19.169383 0 937800 -19.169383 -19.169383 -3.0949492e-07 -1.5356605e-07 -4.2288598e-07 -3.5203272e-07 -19.169383 0 937893 -19.169383 -19.169383 -4.3317618e-09 -8.1243069e-09 -2.169584e-09 -2.7013946e-09 -19.169383 0 Loop time of 6.85003 on 1 procs for 1087 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1692523971 -19.1693831822 -19.1693831822 Force two-norm initial, final = 0.0610294 3.7416e-11 Force max component initial, final = 0.0600091 3.43045e-11 Final line search alpha, max atom move = 1 3.43045e-11 Iterations, force evaluations = 1087 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6148 | 6.6148 | 6.6148 | 0.0 | 96.57 Neigh | 0.02424 | 0.02424 | 0.02424 | 0.0 | 0.35 Comm | 0.053675 | 0.053675 | 0.053675 | 0.0 | 0.78 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.0012145 | 0.0012145 | 0.0012145 | 0.0 | 0.02 Other | | 0.1558 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937893 -19.173978 -19.173978 -6.0881815 1.4834034 -0.089573247 -19.658375 -19.173978 0 937900 -19.174145 -19.174145 -0.53255625 -1.3128158 -1.2074873 0.92263436 -19.174145 0 938000 -19.17423 -19.17423 0.35916435 0.35726488 0.21402405 0.50620412 -19.17423 0 938100 -19.174231 -19.174231 -0.019316323 -0.0024110164 -0.02820384 -0.027334111 -19.174231 0 938200 -19.174231 -19.174231 0.0088314015 0.044575226 -0.030188008 0.012106987 -19.174231 0 938300 -19.174231 -19.174231 0.0053819707 0.011173843 -0.00085749113 0.0058295604 -19.174231 0 938400 -19.174231 -19.174231 -0.0016340367 0.0077145353 4.9438797e-05 -0.012666084 -19.174231 0 938500 -19.174231 -19.174231 -0.0041696659 -0.0035944787 -0.0033449701 -0.0055695488 -19.174231 0 938600 -19.174231 -19.174231 -0.00083492983 0.0026058548 0.0048112989 -0.0099219432 -19.174231 0 938700 -19.174231 -19.174231 0.00010286586 0.0001751704 0.00023889 -0.00010546281 -19.174231 0 938800 -19.174231 -19.174231 4.1222825e-05 4.6357097e-05 -4.2720273e-05 0.00012003165 -19.174231 0 938900 -19.174231 -19.174231 -4.1708998e-06 1.4053204e-05 -1.1172268e-05 -1.5393636e-05 -19.174231 0 938950 -19.174231 -19.174231 -8.7023495e-10 -1.9067821e-09 3.1463583e-09 -3.850281e-09 -19.174231 0 Loop time of 6.46974 on 1 procs for 1057 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1739780462 -19.1742307052 -19.1742307052 Force two-norm initial, final = 0.0844234 2.71566e-09 Force max component initial, final = 0.0830075 6.43635e-10 Final line search alpha, max atom move = 0.5 3.21817e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2352 | 6.2352 | 6.2352 | 0.0 | 96.38 Neigh | 0.033784 | 0.033784 | 0.033784 | 0.0 | 0.52 Comm | 0.052051 | 0.052051 | 0.052051 | 0.0 | 0.80 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0011663 | 0.0011663 | 0.0011663 | 0.0 | 0.02 Other | | 0.1473 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938950 -19.180134 -19.180134 -7.7433994 1.7654734 -0.047655966 -24.948016 -19.180134 0 939000 -19.180527 -19.180527 -3.6472203 -3.1329825 -4.7714401 -3.0372384 -19.180527 0 939100 -19.18055 -19.18055 0.036445834 0.03452286 0.049080671 0.02573397 -19.18055 0 939200 -19.18055 -19.18055 -0.0079797787 0.011485949 0.00836039 -0.043785675 -19.18055 0 939300 -19.18055 -19.18055 0.026389788 0.06480218 0.0079994328 0.0063677514 -19.18055 0 939400 -19.18055 -19.18055 -0.0033193614 -0.0058382587 -0.0022960383 -0.0018237873 -19.18055 0 939500 -19.18055 -19.18055 -9.9623916e-05 0.0011160269 -0.00090432773 -0.00051057089 -19.18055 0 939600 -19.18055 -19.18055 3.0186208e-05 -2.1619e-05 9.4082032e-05 1.8095593e-05 -19.18055 0 939666 -19.18055 -19.18055 -2.2047624e-08 -5.5642227e-07 -4.8162075e-07 9.7190015e-07 -19.18055 0 Loop time of 4.37814 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.18013412 -19.1805498429 -19.1805498429 Force two-norm initial, final = 0.107095 1.9473e-08 Force max component initial, final = 0.105316 4.10279e-09 Final line search alpha, max atom move = 0.5 2.05139e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2001 | 4.2001 | 4.2001 | 0.0 | 95.93 Neigh | 0.040894 | 0.040894 | 0.040894 | 0.0 | 0.93 Comm | 0.036418 | 0.036418 | 0.036418 | 0.0 | 0.83 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.02 Other | | 0.09976 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939666 -19.187811 -19.187811 -9.3446262 2.0258791 0.023444433 -30.083202 -19.187811 0 939700 -19.188368 -19.188368 0.30901042 1.7527324 -1.3632373 0.53753617 -19.188368 0 939800 -19.18842 -19.18842 2.5373053 3.2851132 0.08961589 4.2371868 -19.18842 0 939900 -19.188431 -19.188431 0.00066455072 0.018052047 -0.03006295 0.014004555 -19.188431 0 940000 -19.188431 -19.188431 0.0027752556 0.00011522129 -0.010889375 0.01909992 -19.188431 0 940100 -19.188431 -19.188431 6.9177537e-05 0.0005518754 0.00042637532 -0.00077071811 -19.188431 0 940200 -19.188431 -19.188431 -1.9473814e-06 4.297203e-05 -2.7131898e-05 -2.1682276e-05 -19.188431 0 940300 -19.188431 -19.188431 -3.9281616e-07 4.5246024e-07 7.626426e-07 -2.3935513e-06 -19.188431 0 940356 -19.188431 -19.188431 -2.9365914e-09 5.6072452e-09 -2.8088757e-08 1.3671737e-08 -19.188431 0 Loop time of 4.29966 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1878114262 -19.188431435 -19.188431435 Force two-norm initial, final = 0.129105 3.69177e-10 Force max component initial, final = 0.126953 1.18495e-10 Final line search alpha, max atom move = 1 1.18495e-10 Iterations, force evaluations = 690 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1038 | 4.1038 | 4.1038 | 0.0 | 95.44 Neigh | 0.059126 | 0.059126 | 0.059126 | 0.0 | 1.38 Comm | 0.037301 | 0.037301 | 0.037301 | 0.0 | 0.87 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.02 Other | | 0.09852 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 63 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940356 -19.197095 -19.197095 -11.216846 1.704966 -0.057720498 -35.297783 -19.197095 0 940400 -19.1979 -19.1979 0.24563163 0.39179326 0.098911818 0.24618981 -19.1979 0 940500 -19.197965 -19.197965 -0.23016545 -0.56253446 0.3669962 -0.4949581 -19.197965 0 940600 -19.197966 -19.197966 -0.061440984 0.021262025 -0.05512446 -0.15046052 -19.197966 0 940700 -19.197966 -19.197966 -0.046412487 0.031099039 -0.076675465 -0.093661034 -19.197966 0 940800 -19.197966 -19.197966 -0.00056366718 -0.00012820543 0.0015487888 -0.0031115849 -19.197966 0 940900 -19.197966 -19.197966 -6.3547198e-05 4.2535258e-05 -0.00020027663 -3.290022e-05 -19.197966 0 941000 -19.197966 -19.197966 -6.4272587e-05 -0.000136274 -0.00020685494 0.00015031118 -19.197966 0 941062 -19.197966 -19.197966 -5.025558e-08 -1.838981e-06 1.5554284e-06 1.3278584e-07 -19.197966 0 Loop time of 4.49718 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1970954302 -19.1979662138 -19.1979662138 Force two-norm initial, final = 0.151295 1.4089e-07 Force max component initial, final = 0.148901 3.38026e-08 Final line search alpha, max atom move = 0.5 1.69013e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.302 | 4.302 | 4.302 | 0.0 | 95.66 Neigh | 0.053082 | 0.053082 | 0.053082 | 0.0 | 1.18 Comm | 0.03793 | 0.03793 | 0.03793 | 0.0 | 0.84 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.00 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.02 Other | | 0.1032 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 56 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941062 -19.208064 -19.208064 -12.965591 1.3451461 -0.040100256 -40.201819 -19.208064 0 941100 -19.209123 -19.209123 2.7329108 3.4603147 1.3139943 3.4244234 -19.209123 0 941200 -19.209216 -19.209216 -0.027470404 0.15802176 -0.020055824 -0.22037715 -19.209216 0 941300 -19.209221 -19.209221 0.19129556 0.18002526 0.26889508 0.12496634 -19.209221 0 941400 -19.209221 -19.209221 0.0012186865 0.046507429 0.0073817347 -0.050233104 -19.209221 0 941500 -19.209221 -19.209221 0.012907736 0.027659919 -0.0036231878 0.014686477 -19.209221 0 941600 -19.209221 -19.209221 0.0021721475 0.00086744993 0.0019303739 0.0037186186 -19.209221 0 941700 -19.209221 -19.209221 0.0013316786 0.0010524382 0.0021109302 0.00083166731 -19.209221 0 941800 -19.209221 -19.209221 0.0015658087 0.0064455778 -0.0016495105 -9.8641123e-05 -19.209221 0 941900 -19.209221 -19.209221 -0.00033441174 -7.1958286e-05 -0.00066025834 -0.0002710186 -19.209221 0 942000 -19.209221 -19.209221 0.001898325 0.0037649426 0.00086659596 0.0010634363 -19.209221 0 942100 -19.209221 -19.209221 -0.00011057996 -0.00014746087 -0.00013576589 -4.8513133e-05 -19.209221 0 942125 -19.209221 -19.209221 -2.1814609e-06 -2.1463243e-06 -1.5916203e-06 -2.8064383e-06 -19.209221 0 Loop time of 6.7821 on 1 procs for 1063 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2080640249 -19.2092209636 -19.2092209636 Force two-norm initial, final = 0.172193 1.37093e-07 Force max component initial, final = 0.16951 3.79765e-08 Final line search alpha, max atom move = 0.5 1.89883e-08 Iterations, force evaluations = 1063 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.52 | 6.52 | 6.52 | 0.0 | 96.14 Neigh | 0.049489 | 0.049489 | 0.049489 | 0.0 | 0.73 Comm | 0.055356 | 0.055356 | 0.055356 | 0.0 | 0.82 Output | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.01 Modify | 0.0012264 | 0.0012264 | 0.0012264 | 0.0 | 0.02 Other | | 0.1556 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942125 -19.220748 -19.220748 -14.720978 0.60396217 0.28728664 -45.054183 -19.220748 0 942200 -19.222186 -19.222186 0.32248077 0.52940721 0.17866011 0.259375 -19.222186 0 942300 -19.222218 -19.222218 0.036183353 0.13587959 0.055120994 -0.082450528 -19.222218 0 942400 -19.222219 -19.222219 0.036498554 0.10324992 0.026106889 -0.019861147 -19.222219 0 942500 -19.222219 -19.222219 0.008132449 -0.0047275444 0.014478018 0.014646874 -19.222219 0 942600 -19.222219 -19.222219 0.0042206495 0.0029829848 0.0057850696 0.0038938942 -19.222219 0 942700 -19.222219 -19.222219 0.0011044687 0.0014436809 0.00085305457 0.0010166707 -19.222219 0 942800 -19.222219 -19.222219 0.00057548614 3.2483512e-05 0.0010771737 0.00061680122 -19.222219 0 942900 -19.222219 -19.222219 0.00057033114 0.00070483674 0.00097560558 3.055109e-05 -19.222219 0 943000 -19.222219 -19.222219 0.00077095114 0.00084193573 0.0013868263 8.4091388e-05 -19.222219 0 943046 -19.222219 -19.222219 0.00043839131 0.00039099554 0.00054559725 0.00037858115 -19.222219 0 Loop time of 5.86702 on 1 procs for 921 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2207480833 -19.222219035 -19.222219035 Force two-norm initial, final = 0.192822 3.2821e-06 Force max component initial, final = 0.18987 2.2981e-06 Final line search alpha, max atom move = 1 2.2981e-06 Iterations, force evaluations = 921 1841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.624 | 5.624 | 5.624 | 0.0 | 95.86 Neigh | 0.057435 | 0.057435 | 0.057435 | 0.0 | 0.98 Comm | 0.049443 | 0.049443 | 0.049443 | 0.0 | 0.84 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.02 Other | | 0.1349 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 61 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943046 -19.235083 -19.235083 -16.150456 -0.51680439 0.5134619 -48.448026 -19.235083 0 943100 -19.236785 -19.236785 -3.7842483 -6.446827 -5.4776401 0.57172213 -19.236785 0 943200 -19.236846 -19.236846 -0.55218379 -0.30135627 -0.7200441 -0.63515099 -19.236846 0 943300 -19.236848 -19.236848 0.00052760469 -0.011261448 -0.0007762489 0.013620511 -19.236848 0 943400 -19.236848 -19.236848 3.7304906e-06 -0.00017573529 -0.00030127679 0.00048820355 -19.236848 0 943500 -19.236848 -19.236848 -0.0045002364 -0.0087915666 -0.0014491014 -0.003260041 -19.236848 0 943600 -19.236848 -19.236848 -0.0018333764 -0.0046176728 0.001025355 -0.0019078113 -19.236848 0 943700 -19.236848 -19.236848 0.00011180771 0.00031884266 0.0013803711 -0.0013637906 -19.236848 0 943788 -19.236848 -19.236848 -0.00014722931 -0.00016523973 -0.00068050809 0.00040405989 -19.236848 0 Loop time of 4.68242 on 1 procs for 742 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2350832331 -19.2368481306 -19.2368481306 Force two-norm initial, final = 0.207368 3.65878e-06 Force max component initial, final = 0.204054 2.86457e-06 Final line search alpha, max atom move = 1 2.86457e-06 Iterations, force evaluations = 742 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4833 | 4.4833 | 4.4833 | 0.0 | 95.75 Neigh | 0.051942 | 0.051942 | 0.051942 | 0.0 | 1.11 Comm | 0.039519 | 0.039519 | 0.039519 | 0.0 | 0.84 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.02 Other | | 0.1067 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943788 -19.250777 -19.250777 -17.118611 -1.9704519 1.3386804 -50.724061 -19.250777 0 943800 -19.252368 -19.252368 -0.89731449 -1.2460597 -1.1087951 -0.33708865 -19.252368 0 943900 -19.252723 -19.252723 0.52024258 0.16527367 0.29233826 1.1031158 -19.252723 0 944000 -19.252758 -19.252758 -0.22705716 0.026786687 -0.11675028 -0.5912079 -19.252758 0 944100 -19.252759 -19.252759 -0.028599909 -0.069409903 0.013621478 -0.030011303 -19.252759 0 944200 -19.252759 -19.252759 -0.0047394892 -0.00665606 0.00014899484 -0.0077114026 -19.252759 0 944300 -19.252759 -19.252759 -0.01047537 0.012314775 -0.020597752 -0.023143132 -19.252759 0 944400 -19.252759 -19.252759 -0.016266132 -0.041375503 0.020200153 -0.027623047 -19.252759 0 944500 -19.252759 -19.252759 0.0011605346 0.00019793962 0.0019979927 0.0012856716 -19.252759 0 944586 -19.252759 -19.252759 3.0232124e-05 1.6564499e-05 1.2141769e-05 6.1990104e-05 -19.252759 0 Loop time of 5.08278 on 1 procs for 798 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2507766558 -19.2527588692 -19.2527588692 Force two-norm initial, final = 0.217304 3.30749e-07 Force max component initial, final = 0.213506 2.60945e-07 Final line search alpha, max atom move = 1 2.60945e-07 Iterations, force evaluations = 798 1595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8552 | 4.8552 | 4.8552 | 0.0 | 95.52 Neigh | 0.069366 | 0.069366 | 0.069366 | 0.0 | 1.36 Comm | 0.043089 | 0.043089 | 0.043089 | 0.0 | 0.85 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.02 Other | | 0.1141 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 75 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944586 -19.267172 -19.267172 -17.474627 -4.0490383 2.4013909 -50.776234 -19.267172 0 944600 -19.268813 -19.268813 -1.1714093 -0.17769758 -0.79517108 -2.5413592 -19.268813 0 944700 -19.269183 -19.269183 -0.40483897 0.063753808 -0.68053414 -0.59773658 -19.269183 0 944800 -19.269205 -19.269205 -0.16011381 -0.057862785 -0.29457411 -0.12790454 -19.269205 0 944900 -19.269205 -19.269205 0.05812699 0.037822244 0.069273061 0.067285666 -19.269205 0 945000 -19.269206 -19.269206 -0.028168748 -0.052028664 -0.0051745105 -0.027303068 -19.269206 0 945100 -19.269206 -19.269206 -0.0062092599 -0.0057464801 -0.0018667408 -0.011014559 -19.269206 0 945200 -19.269206 -19.269206 -7.8232749e-05 -0.00012337176 -0.00016806063 5.6734152e-05 -19.269206 0 945300 -19.269206 -19.269206 -9.4268502e-06 -9.5384256e-06 -9.4335921e-06 -9.308533e-06 -19.269206 0 945301 -19.269206 -19.269206 8.4518718e-06 8.3253129e-06 9.3385635e-06 7.691739e-06 -19.269206 0 Loop time of 4.52876 on 1 procs for 715 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2671718388 -19.2692056304 -19.2692056304 Force two-norm initial, final = 0.218188 8.96848e-08 Force max component initial, final = 0.21359 3.92587e-08 Final line search alpha, max atom move = 1 3.92587e-08 Iterations, force evaluations = 715 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3106 | 4.3106 | 4.3106 | 0.0 | 95.18 Neigh | 0.075902 | 0.075902 | 0.075902 | 0.0 | 1.68 Comm | 0.039549 | 0.039549 | 0.039549 | 0.0 | 0.87 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.02 Other | | 0.1017 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43594 ave 43594 max 43594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43594 Ave neighs/atom = 375.81 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945301 -19.283128 -19.283128 -16.928655 -6.6052972 3.7757979 -47.956467 -19.283128 0 945400 -19.284896 -19.284896 0.37372777 0.53989701 0.22514092 0.35614537 -19.284896 0 945500 -19.284939 -19.284939 -0.027356822 -0.12946989 0.032435606 0.014963817 -19.284939 0 945600 -19.284939 -19.284939 -0.03601876 0.0087455144 -0.065469863 -0.051331932 -19.284939 0 945700 -19.284939 -19.284939 0.0088599748 0.0093578042 1.6831263e-05 0.017205289 -19.284939 0 945800 -19.284939 -19.284939 -0.0013169856 -0.001319447 -0.0042234681 0.0015919583 -19.284939 0 945900 -19.284939 -19.284939 -0.0014708912 0.00098656391 -0.0059270662 0.00052782863 -19.284939 0 946000 -19.284939 -19.284939 -7.9075185e-05 -0.00016966718 -0.00027235397 0.00020479559 -19.284939 0 946067 -19.284939 -19.284939 -0.00042253635 0.00027354477 -0.0011419481 -0.00039920573 -19.284939 0 Loop time of 5.00813 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2831282904 -19.2849389867 -19.2849389867 Force two-norm initial, final = 0.207629 5.31374e-06 Force max component initial, final = 0.201602 4.79766e-06 Final line search alpha, max atom move = 1 4.79766e-06 Iterations, force evaluations = 766 1531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7567 | 4.7567 | 4.7567 | 0.0 | 94.98 Neigh | 0.094269 | 0.094269 | 0.094269 | 0.0 | 1.88 Comm | 0.044 | 0.044 | 0.044 | 0.0 | 0.88 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.02 Other | | 0.1121 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 98 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946067 -19.296933 -19.296933 -14.615129 -9.4501596 6.0725918 -40.467819 -19.296933 0 946100 -19.298084 -19.298084 -4.8481479 0.9327237 -7.1554812 -8.3216861 -19.298084 0 946200 -19.298185 -19.298185 -0.0044674879 -0.7648668 0.097928032 0.65353631 -19.298185 0 946300 -19.298196 -19.298196 0.17388546 0.18610879 0.065093302 0.2704543 -19.298196 0 946400 -19.298202 -19.298202 -0.073851003 -0.079773895 0.0069900371 -0.14876915 -19.298202 0 946500 -19.298206 -19.298206 -0.3310849 -0.050031588 -0.46937701 -0.47384609 -19.298206 0 946600 -19.298206 -19.298206 -0.058613907 -0.076567357 -0.015882184 -0.083392179 -19.298206 0 946700 -19.298206 -19.298206 -0.017686307 0.0039601447 -0.01498197 -0.042037096 -19.298206 0 946800 -19.298206 -19.298206 -0.010197422 -0.013477251 -0.010862256 -0.0062527593 -19.298206 0 946900 -19.298206 -19.298206 0.00012942134 0.0011475761 -0.0021492198 0.0013899077 -19.298206 0 947000 -19.298206 -19.298206 0.00040261478 -0.00076932161 -9.4541797e-05 0.0020717078 -19.298206 0 947100 -19.298206 -19.298206 3.8890486e-05 4.3256503e-05 3.3807809e-06 7.0034175e-05 -19.298206 0 947200 -19.298206 -19.298206 2.0731673e-05 1.693107e-05 2.7510496e-05 1.7753453e-05 -19.298206 0 947300 -19.298206 -19.298206 2.1811179e-08 4.2952814e-08 1.2341007e-07 -1.0092934e-07 -19.298206 0 947400 -19.298206 -19.298206 -3.9996477e-09 -1.6208981e-09 1.0488588e-09 -1.1426904e-08 -19.298206 0 947407 -19.298206 -19.298206 -6.6682453e-09 -3.3676373e-09 -2.5860772e-09 -1.4051021e-08 -19.298206 0 Loop time of 8.52909 on 1 procs for 1340 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2969326955 -19.2982063142 -19.2982063142 Force two-norm initial, final = 0.17938 6.19162e-11 Force max component initial, final = 0.170024 5.90422e-11 Final line search alpha, max atom move = 1 5.90422e-11 Iterations, force evaluations = 1340 2679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2091 | 8.2091 | 8.2091 | 0.0 | 96.25 Neigh | 0.05455 | 0.05455 | 0.05455 | 0.0 | 0.64 Comm | 0.068862 | 0.068862 | 0.068862 | 0.0 | 0.81 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.00 Modify | 0.0015438 | 0.0015438 | 0.0015438 | 0.0 | 0.02 Other | | 0.1947 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947407 -19.306631 -19.306631 -10.335836 -12.437399 8.8543379 -27.424447 -19.306631 0 947500 -19.307218 -19.307218 -0.059775993 -0.13272702 -0.15901511 0.11241414 -19.307218 0 947600 -19.30722 -19.30722 -0.086556459 0.0040332841 -0.079695615 -0.18400705 -19.30722 0 947700 -19.307221 -19.307221 -0.023084508 -0.17897828 -0.050340175 0.16006493 -19.307221 0 947800 -19.307221 -19.307221 0.03979536 0.016301029 0.026246488 0.076838564 -19.307221 0 947900 -19.307221 -19.307221 0.017047893 0.027221 0.0013429258 0.022579752 -19.307221 0 948000 -19.307221 -19.307221 0.0039523215 0.0076618661 -0.0027147523 0.0069098506 -19.307221 0 948100 -19.307221 -19.307221 0.00094011453 0.0015504544 0.0014170135 -0.00014712436 -19.307221 0 948200 -19.307221 -19.307221 0.00013456352 0.00011049429 0.00035655528 -6.3359004e-05 -19.307221 0 948279 -19.307221 -19.307221 8.5495441e-05 0.00013215549 2.6724135e-05 9.7606698e-05 -19.307221 0 Loop time of 5.48724 on 1 procs for 872 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3066310572 -19.3072212448 -19.3072212448 Force two-norm initial, final = 0.133696 7.05815e-07 Force max component initial, final = 0.11517 5.54901e-07 Final line search alpha, max atom move = 1 5.54901e-07 Iterations, force evaluations = 872 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2819 | 5.2819 | 5.2819 | 0.0 | 96.26 Neigh | 0.035433 | 0.035433 | 0.035433 | 0.0 | 0.65 Comm | 0.044394 | 0.044394 | 0.044394 | 0.0 | 0.81 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.02 Other | | 0.1244 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948279 -19.310857 -19.310857 -4.2417903 -12.892856 11.568542 -11.401056 -19.310857 0 948300 -19.310956 -19.310956 -1.6840816 -0.77387321 -0.091204219 -4.1871674 -19.310956 0 948400 -19.310969 -19.310969 0.0080234714 -0.009618186 0.012094994 0.021593606 -19.310969 0 948500 -19.310969 -19.310969 -0.0063160049 -0.0059990021 -0.0072616752 -0.0056873372 -19.310969 0 948554 -19.310969 -19.310969 0.00049007994 0.00035240445 0.0002280727 0.00088976267 -19.310969 0 Loop time of 1.75271 on 1 procs for 275 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3108565181 -19.3109690151 -19.3109690151 Force two-norm initial, final = 0.0875778 4.47665e-06 Force max component initial, final = 0.0541276 3.73562e-06 Final line search alpha, max atom move = 1 3.73562e-06 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.678 | 1.678 | 1.678 | 0.0 | 95.74 Neigh | 0.020356 | 0.020356 | 0.020356 | 0.0 | 1.16 Comm | 0.014604 | 0.014604 | 0.014604 | 0.0 | 0.83 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.00 Modify | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.02 Other | | 0.03939 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948554 -19.309791 -19.309791 1.3778792 -12.854364 13.332105 3.6558962 -19.309791 0 948600 -19.309815 -19.309815 0.066115976 -0.036645789 -0.02581325 0.26080697 -19.309815 0 948700 -19.309816 -19.309816 -0.14747717 -0.099134361 -0.24749757 -0.095799577 -19.309816 0 948800 -19.309816 -19.309816 -0.013111112 -0.025205814 0.043938923 -0.058066446 -19.309816 0 948900 -19.309816 -19.309816 0.0075181421 0.0051695855 0.011395503 0.0059893378 -19.309816 0 949000 -19.309816 -19.309816 -0.0016581638 -2.9820156e-05 8.2121114e-05 -0.0050267923 -19.309816 0 949100 -19.309816 -19.309816 -0.0096637689 -0.0068744644 -0.0069178339 -0.015199008 -19.309816 0 949200 -19.309816 -19.309816 -0.00044338346 -0.00052657909 -0.00048294413 -0.00032062717 -19.309816 0 949260 -19.309816 -19.309816 4.0702163e-07 -1.1419707e-06 1.7245948e-06 6.3844086e-07 -19.309816 0 Loop time of 4.48313 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3097912642 -19.3098159035 -19.3098159035 Force two-norm initial, final = 0.0793007 2.15842e-07 Force max component initial, final = 0.0559651 4.74971e-08 Final line search alpha, max atom move = 0.5 2.37485e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.338 | 4.338 | 4.338 | 0.0 | 96.76 Neigh | 0.0065105 | 0.0065105 | 0.0065105 | 0.0 | 0.15 Comm | 0.034944 | 0.034944 | 0.034944 | 0.0 | 0.78 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.02 Other | | 0.1027 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43483 ave 43483 max 43483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43483 Ave neighs/atom = 374.853 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949260 -19.305058 -19.305058 5.6211899 -11.63871 13.7619 14.740379 -19.305058 0 949300 -19.305215 -19.305215 0.18904958 1.8015149 -0.61263685 -0.62172935 -19.305215 0 949400 -19.305224 -19.305224 0.041470289 0.1145389 0.021312048 -0.011440079 -19.305224 0 949500 -19.305224 -19.305224 0.046210369 0.12579992 -0.069156801 0.08198799 -19.305224 0 949600 -19.305224 -19.305224 0.014766747 -0.0057028917 0.027941196 0.022061937 -19.305224 0 949700 -19.305224 -19.305224 -0.0025894746 0.006276937 -0.0071122047 -0.0069331562 -19.305224 0 949800 -19.305224 -19.305224 -0.00070765606 -0.0017887138 -0.0027896273 0.002455373 -19.305224 0 949900 -19.305224 -19.305224 -0.00063008888 -0.00117275 -0.00050837502 -0.00020914166 -19.305224 0 950000 -19.305224 -19.305224 0.00020517682 0.00030603884 0.00013148835 0.00017800327 -19.305224 0 950063 -19.305224 -19.305224 6.7674669e-05 6.8356926e-05 8.2769244e-05 5.1897838e-05 -19.305224 0 Loop time of 5.00971 on 1 procs for 803 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3050577191 -19.3052238716 -19.3052238716 Force two-norm initial, final = 0.0985156 5.0778e-07 Force max component initial, final = 0.061879 3.47435e-07 Final line search alpha, max atom move = 1 3.47435e-07 Iterations, force evaluations = 803 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8314 | 4.8314 | 4.8314 | 0.0 | 96.44 Neigh | 0.023032 | 0.023032 | 0.023032 | 0.0 | 0.46 Comm | 0.039728 | 0.039728 | 0.039728 | 0.0 | 0.79 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.02 Other | | 0.1145 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43491 ave 43491 max 43491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43491 Ave neighs/atom = 374.922 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950063 -19.29864 -19.29864 8.2450782 -9.411514 13.106395 21.040353 -19.29864 0 950100 -19.298925 -19.298925 -2.1616182 -5.0474351 0.65074877 -2.0881682 -19.298925 0 950200 -19.298944 -19.298944 0.026567767 -0.15370431 -0.069834908 0.30324252 -19.298944 0 950300 -19.298945 -19.298945 0.069244472 0.078105061 0.01804535 0.11158301 -19.298945 0 950400 -19.298945 -19.298945 0.02906289 0.10820321 -0.058029991 0.037015455 -19.298945 0 950500 -19.298945 -19.298945 0.0084736887 0.013335587 0.0013088082 0.010776671 -19.298945 0 950600 -19.298945 -19.298945 -0.0079614371 -0.022182151 0.022852194 -0.024554354 -19.298945 0 950700 -19.298945 -19.298945 -0.006779362 0.010605688 -0.03005195 -0.00089182393 -19.298945 0 950800 -19.298945 -19.298945 2.9958861e-05 0.0011290302 -0.0019219122 0.0008827586 -19.298945 0 950900 -19.298945 -19.298945 0.00041687405 -0.00080306284 0.0025597085 -0.00050602348 -19.298945 0 951000 -19.298945 -19.298945 -0.00016512018 8.5258898e-05 -0.00059993474 1.9315283e-05 -19.298945 0 951100 -19.298945 -19.298945 0.00031691057 0.00014294084 0.00059632556 0.0002114653 -19.298945 0 951122 -19.298945 -19.298945 -0.00068115654 -0.00068370819 -0.00068461167 -0.00067514975 -19.298945 0 Loop time of 6.68091 on 1 procs for 1059 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2986402661 -19.2989449796 -19.2989449796 Force two-norm initial, final = 0.112636 4.9632e-06 Force max component initial, final = 0.0883388 2.87456e-06 Final line search alpha, max atom move = 1 2.87456e-06 Iterations, force evaluations = 1059 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4521 | 6.4521 | 6.4521 | 0.0 | 96.57 Neigh | 0.025609 | 0.025609 | 0.025609 | 0.0 | 0.38 Comm | 0.051913 | 0.051913 | 0.051913 | 0.0 | 0.78 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0012214 | 0.0012214 | 0.0012214 | 0.0 | 0.02 Other | | 0.1498 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951122 -19.292066 -19.292066 8.7939857 -7.7516626 11.481109 22.652511 -19.292066 0 951200 -19.292396 -19.292396 -0.2369673 -0.33024457 0.15918589 -0.53984324 -19.292396 0 951300 -19.2924 -19.2924 -0.022223465 0.015715921 -0.09006779 0.0076814752 -19.2924 0 951400 -19.2924 -19.2924 -0.25924802 -0.095354565 -0.29131675 -0.39107275 -19.2924 0 951500 -19.292401 -19.292401 -0.0080241771 0.014326919 -0.0062268215 -0.032172629 -19.292401 0 951600 -19.292401 -19.292401 0.023645882 0.024517329 0.017790481 0.028629836 -19.292401 0 951700 -19.292401 -19.292401 4.2742887e-05 0.00092094656 -0.00048087492 -0.00031184297 -19.292401 0 951800 -19.292401 -19.292401 -0.00044962412 -0.00081677977 -0.00017928136 -0.00035281123 -19.292401 0 951900 -19.292401 -19.292401 8.3775132e-06 4.255781e-05 3.6689716e-05 -5.4114987e-05 -19.292401 0 951972 -19.292401 -19.292401 -2.9057068e-06 6.8915089e-07 -3.3641065e-06 -6.0421648e-06 -19.292401 0 Loop time of 5.33925 on 1 procs for 850 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2920663912 -19.292400995 -19.292400995 Force two-norm initial, final = 0.112952 3.60037e-08 Force max component initial, final = 0.0951281 2.53725e-08 Final line search alpha, max atom move = 1 2.53725e-08 Iterations, force evaluations = 850 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1559 | 5.1559 | 5.1559 | 0.0 | 96.57 Neigh | 0.019764 | 0.019764 | 0.019764 | 0.0 | 0.37 Comm | 0.041771 | 0.041771 | 0.041771 | 0.0 | 0.78 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.00 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.02 Other | | 0.1207 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43778 ave 43778 max 43778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43778 Ave neighs/atom = 377.397 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951972 -19.286238 -19.286238 7.6312358 -6.1597776 9.225809 19.827676 -19.286238 0 952000 -19.286481 -19.286481 0.015398132 -0.51168446 0.77003241 -0.21215355 -19.286481 0 952100 -19.286503 -19.286503 -0.013670238 0.10958209 -0.25514286 0.10455005 -19.286503 0 952200 -19.286503 -19.286503 -0.24698099 -0.22386354 -0.16858669 -0.34849276 -19.286503 0 952300 -19.286504 -19.286504 -0.061486913 -0.08895042 -0.068691877 -0.026818442 -19.286504 0 952400 -19.286505 -19.286505 -0.013902049 -0.01893238 -0.029454904 0.0066811371 -19.286505 0 952500 -19.286505 -19.286505 -0.0072252244 0.0081551655 -0.023902856 -0.0059279832 -19.286505 0 952600 -19.286505 -19.286505 -0.0011638367 -5.471044e-05 -0.0026530674 -0.00078373225 -19.286505 0 952691 -19.286505 -19.286505 5.6476439e-06 1.451119e-05 1.2630872e-05 -1.019913e-05 -19.286505 0 Loop time of 4.47897 on 1 procs for 719 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.286238404 -19.286505023 -19.286505023 Force two-norm initial, final = 0.0967923 1.55364e-07 Force max component initial, final = 0.083285 6.09726e-08 Final line search alpha, max atom move = 0.5 3.04863e-08 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3191 | 4.3191 | 4.3191 | 0.0 | 96.43 Neigh | 0.022945 | 0.022945 | 0.022945 | 0.0 | 0.51 Comm | 0.035269 | 0.035269 | 0.035269 | 0.0 | 0.79 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.02 Other | | 0.1008 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44090 ave 44090 max 44090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44090 Ave neighs/atom = 380.086 Neighbor list builds = 25 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952691 -19.281642 -19.281642 6.0353465 -4.4247602 6.7418628 15.788937 -19.281642 0 952700 -19.281758 -19.281758 -0.042671393 1.2885237 -1.1476021 -0.26893572 -19.281758 0 952800 -19.281808 -19.281808 0.027234602 0.14277916 -0.14573551 0.084660157 -19.281808 0 952900 -19.281811 -19.281811 -0.0027544929 -0.014883322 -0.029180969 0.035800813 -19.281811 0 953000 -19.281811 -19.281811 -0.0042394826 -0.0016656777 0.0027714721 -0.013824242 -19.281811 0 953100 -19.281811 -19.281811 -0.001237755 0.0010060535 -0.0086975109 0.0039781925 -19.281811 0 953200 -19.281811 -19.281811 0.0013278221 -0.00023344677 0.0061021401 -0.0018852271 -19.281811 0 953300 -19.281811 -19.281811 -6.9791588e-05 -7.7307493e-05 -0.00010851964 -2.3547631e-05 -19.281811 0 953370 -19.281811 -19.281811 -1.9202411e-05 -2.4506522e-05 -1.2633714e-05 -2.0466997e-05 -19.281811 0 Loop time of 4.29946 on 1 procs for 679 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2816417865 -19.281810755 -19.281810755 Force two-norm initial, final = 0.0755767 1.47718e-07 Force max component initial, final = 0.0663344 1.02984e-07 Final line search alpha, max atom move = 1 1.02984e-07 Iterations, force evaluations = 679 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1417 | 4.1417 | 4.1417 | 0.0 | 96.33 Neigh | 0.024808 | 0.024808 | 0.024808 | 0.0 | 0.58 Comm | 0.034297 | 0.034297 | 0.034297 | 0.0 | 0.80 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.00 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.02 Other | | 0.09766 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44490 ave 44490 max 44490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44490 Ave neighs/atom = 383.534 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953370 -19.278551 -19.278551 4.0792942 -2.7128577 4.2864558 10.664284 -19.278551 0 953400 -19.278622 -19.278622 -0.4198041 -0.24210141 -0.67369789 -0.34361299 -19.278622 0 953500 -19.278629 -19.278629 0.048219382 -0.0037910459 0.7613606 -0.61291141 -19.278629 0 953600 -19.278629 -19.278629 -0.0022447824 -0.00910011 -0.015559035 0.017924797 -19.278629 0 953700 -19.278629 -19.278629 0.0027470948 0.0093630836 0.0029258269 -0.0040476262 -19.278629 0 953800 -19.278629 -19.278629 0.0021954869 -0.0030193372 -0.00054691536 0.010152713 -19.278629 0 953900 -19.278629 -19.278629 -0.0029273689 -0.0065738334 -0.0046506567 0.0024423835 -19.278629 0 954000 -19.278629 -19.278629 -0.0099772625 -0.010253315 -0.0089950046 -0.010683468 -19.278629 0 954100 -19.278629 -19.278629 0.0030108631 0.0039178119 0.0009921097 0.0041226676 -19.278629 0 954200 -19.278629 -19.278629 -0.00015390712 -0.00084498305 0.00071626074 -0.00033299903 -19.278629 0 954300 -19.278629 -19.278629 -3.1789234e-06 -2.5125786e-06 -4.4532238e-06 -2.5709678e-06 -19.278629 0 954400 -19.278629 -19.278629 -1.3116349e-08 -2.4073864e-08 1.4408275e-08 -2.9683457e-08 -19.278629 0 954403 -19.278629 -19.278629 -6.0776141e-08 5.1852799e-07 -2.6250888e-07 -4.3834753e-07 -19.278629 0 Loop time of 6.46317 on 1 procs for 1033 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2785514425 -19.278629406 -19.278629406 Force two-norm initial, final = 0.0503678 3.06327e-09 Force max component initial, final = 0.0448117 2.17921e-09 Final line search alpha, max atom move = 1 2.17921e-09 Iterations, force evaluations = 1033 2063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2545 | 6.2545 | 6.2545 | 0.0 | 96.77 Neigh | 0.0091202 | 0.0091202 | 0.0091202 | 0.0 | 0.14 Comm | 0.050439 | 0.050439 | 0.050439 | 0.0 | 0.78 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0011714 | 0.0011714 | 0.0011714 | 0.0 | 0.02 Other | | 0.1476 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44522 ave 44522 max 44522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44522 Ave neighs/atom = 383.81 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954403 -19.277094 -19.277094 1.835435 -1.4477517 1.9486503 5.0054065 -19.277094 0 954500 -19.277112 -19.277112 0.017165388 -0.039281191 -0.025569874 0.11634723 -19.277112 0 954600 -19.277112 -19.277112 -0.018514748 -0.037762114 -0.031350233 0.013568103 -19.277112 0 954700 -19.277112 -19.277112 0.026150173 0.019056315 0.023117335 0.03627687 -19.277112 0 954800 -19.277112 -19.277112 -0.0091611987 -0.0095586688 -0.0092289794 -0.0086959477 -19.277112 0 954900 -19.277112 -19.277112 -0.0038683081 -0.0078120534 -0.0079322939 0.004139423 -19.277112 0 955000 -19.277112 -19.277112 -2.005147e-06 -0.0024514453 -0.0096585183 0.012103948 -19.277112 0 955100 -19.277112 -19.277112 0.0024482809 0.0014932487 -0.0020286093 0.0078802034 -19.277112 0 955200 -19.277112 -19.277112 3.4751679e-05 0.00024665904 -0.00032219817 0.00017979418 -19.277112 0 955300 -19.277112 -19.277112 4.1637491e-06 4.4176136e-05 -7.7708627e-05 4.6023738e-05 -19.277112 0 955400 -19.277112 -19.277112 -9.8799599e-07 2.4445657e-05 -8.2612764e-05 5.5203119e-05 -19.277112 0 955419 -19.277112 -19.277112 -2.8742202e-07 -4.0848487e-06 2.1651347e-06 1.0574479e-06 -19.277112 0 Loop time of 6.36965 on 1 procs for 1016 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2770942959 -19.2771120576 -19.2771120576 Force two-norm initial, final = 0.0237367 2.26513e-08 Force max component initial, final = 0.0210354 1.71679e-08 Final line search alpha, max atom move = 1 1.71679e-08 Iterations, force evaluations = 1016 2029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1705 | 6.1705 | 6.1705 | 0.0 | 96.87 Neigh | 0.0032377 | 0.0032377 | 0.0032377 | 0.0 | 0.05 Comm | 0.04913 | 0.04913 | 0.04913 | 0.0 | 0.77 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 0.02 Other | | 0.1454 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955419 -19.277318 -19.277318 -0.29742577 0.0070815976 -0.25828293 -0.64107598 -19.277318 0 955500 -19.277319 -19.277319 -0.0066600349 0.0028478788 -0.014899678 -0.0079283057 -19.277319 0 955600 -19.277319 -19.277319 -0.0047421268 -0.0039297219 -0.0015515589 -0.0087450995 -19.277319 0 955700 -19.277319 -19.277319 -0.0002492556 -0.00098202211 0.0012145996 -0.00098034433 -19.277319 0 955800 -19.277319 -19.277319 -2.0115997e-07 5.6442913e-07 1.4304236e-06 -2.5983326e-06 -19.277319 0 955900 -19.277319 -19.277319 -6.6435554e-08 -1.2963438e-07 -4.1809977e-07 3.4842749e-07 -19.277319 0 955974 -19.277319 -19.277319 5.9633584e-09 -7.7093607e-09 7.5580088e-09 1.8041427e-08 -19.277319 0 Loop time of 3.47495 on 1 procs for 555 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2773183467 -19.2773185951 -19.2773185951 Force two-norm initial, final = 0.0029409 9.81431e-11 Force max component initial, final = 0.00269428 7.58236e-11 Final line search alpha, max atom move = 1 7.58236e-11 Iterations, force evaluations = 555 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3682 | 3.3682 | 3.3682 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026704 | 0.026704 | 0.026704 | 0.0 | 0.77 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.00 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.02 Other | | 0.07928 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44522 ave 44522 max 44522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44522 Ave neighs/atom = 383.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955974 -19.279207 -19.279207 -2.2936637 1.5726054 -2.3665101 -6.0870863 -19.279207 0 956000 -19.279232 -19.279232 -1.1038117 -1.9460895 -0.64104289 -0.72430258 -19.279232 0 956100 -19.279234 -19.279234 -0.00016589175 -0.00063096582 -6.9739163e-05 0.00020302975 -19.279234 0 956200 -19.279234 -19.279234 0.0063611953 0.0064365629 0.0084451901 0.0042018328 -19.279234 0 956300 -19.279234 -19.279234 0.0010376914 0.0017555757 0.0011324458 0.00022505266 -19.279234 0 956400 -19.279234 -19.279234 0.00037181841 0.00033771205 0.00039180822 0.00038593497 -19.279234 0 956500 -19.279234 -19.279234 3.4637026e-05 4.5576506e-05 -1.463939e-05 7.2973961e-05 -19.279234 0 956600 -19.279234 -19.279234 -1.6064436e-06 5.3545627e-07 -1.0977069e-05 5.6222824e-06 -19.279234 0 956686 -19.279234 -19.279234 -2.0012095e-06 -2.0402155e-06 -1.974858e-06 -1.988555e-06 -19.279234 0 Loop time of 4.57749 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2792074287 -19.2792337666 -19.2792337666 Force two-norm initial, final = 0.028652 1.77256e-08 Force max component initial, final = 0.0255823 8.57368e-09 Final line search alpha, max atom move = 0.5 4.28684e-09 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4297 | 4.4297 | 4.4297 | 0.0 | 96.77 Neigh | 0.0075426 | 0.0075426 | 0.0075426 | 0.0 | 0.16 Comm | 0.035317 | 0.035317 | 0.035317 | 0.0 | 0.77 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.02 Other | | 0.1039 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44534 ave 44534 max 44534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44534 Ave neighs/atom = 383.914 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956686 -19.282707 -19.282707 -4.2973738 3.1265747 -4.5819021 -11.436794 -19.282707 0 956700 -19.282782 -19.282782 -0.10362185 -0.077716698 0.64770858 -0.88085743 -19.282782 0 956800 -19.282795 -19.282795 -0.35561065 -0.42431216 -0.31580077 -0.32671903 -19.282795 0 956900 -19.282797 -19.282797 -0.024438215 0.09992714 -0.21613104 0.042889259 -19.282797 0 957000 -19.282798 -19.282798 0.14266947 0.16687782 0.23271169 0.028418902 -19.282798 0 957100 -19.282799 -19.282799 0.15336525 0.16298938 0.25851528 0.038591089 -19.282799 0 957200 -19.282799 -19.282799 0.0040699143 0.022582022 0.0085389925 -0.018911272 -19.282799 0 957300 -19.282799 -19.282799 -0.009925095 -0.001558956 0.0063946474 -0.034610976 -19.282799 0 957400 -19.282799 -19.282799 0.0014800706 0.0016676797 0.0017172465 0.0010552856 -19.282799 0 957500 -19.282799 -19.282799 0.00054352191 0.0004601614 0.00094913617 0.00022126816 -19.282799 0 957600 -19.282799 -19.282799 7.9128065e-05 3.8912855e-05 0.00015615327 4.2318073e-05 -19.282799 0 957700 -19.282799 -19.282799 1.3244383e-06 2.653506e-07 2.1048934e-06 1.6030711e-06 -19.282799 0 957743 -19.282799 -19.282799 -3.9965769e-09 -6.6446506e-09 -1.1474296e-08 6.1292159e-09 -19.282799 0 Loop time of 6.76295 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2827069636 -19.2827990594 -19.2827990594 Force two-norm initial, final = 0.0541749 2.63754e-09 Force max component initial, final = 0.0480623 5.28911e-10 Final line search alpha, max atom move = 0.5 2.64455e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5487 | 6.5487 | 6.5487 | 0.0 | 96.83 Neigh | 0.0099049 | 0.0099049 | 0.0099049 | 0.0 | 0.15 Comm | 0.051626 | 0.051626 | 0.051626 | 0.0 | 0.76 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0012021 | 0.0012021 | 0.0012021 | 0.0 | 0.02 Other | | 0.1513 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44488 ave 44488 max 44488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44488 Ave neighs/atom = 383.517 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957743 -19.287659 -19.287659 -5.8860589 4.4547057 -6.5416401 -15.571242 -19.287659 0 957800 -19.287831 -19.287831 0.047317479 0.45009496 -0.13876597 -0.16937656 -19.287831 0 957900 -19.287838 -19.287838 -0.094812279 -0.7161878 0.083552699 0.34819826 -19.287838 0 958000 -19.287839 -19.287839 0.029183464 -0.0047157179 0.065380223 0.026885885 -19.287839 0 958100 -19.287839 -19.287839 0.02220104 0.025222972 0.0057032598 0.035676888 -19.287839 0 958200 -19.287839 -19.287839 -0.0010568819 -0.0021758569 0.00036364009 -0.001358429 -19.287839 0 958205 -19.287839 -19.287839 0.0020150656 0.00035423111 0.0022571303 0.0034338354 -19.287839 0 Loop time of 2.95833 on 1 procs for 462 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2876587801 -19.2878385577 -19.2878385577 Force two-norm initial, final = 0.0744709 1.79496e-05 Force max component initial, final = 0.0654286 1.44291e-05 Final line search alpha, max atom move = 1 1.44291e-05 Iterations, force evaluations = 462 923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8418 | 2.8418 | 2.8418 | 0.0 | 96.06 Neigh | 0.024928 | 0.024928 | 0.024928 | 0.0 | 0.84 Comm | 0.023969 | 0.023969 | 0.023969 | 0.0 | 0.81 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.00 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.02 Other | | 0.06697 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44120 ave 44120 max 44120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44120 Ave neighs/atom = 380.345 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958205 -19.293722 -19.293722 -7.0906175 6.0161238 -8.54096 -18.747016 -19.293722 0 958300 -19.293973 -19.293973 -0.37875355 -0.71866607 0.009418292 -0.42701287 -19.293973 0 958400 -19.293984 -19.293984 0.16783408 0.10472693 0.46155605 -0.062780733 -19.293984 0 958500 -19.293987 -19.293987 0.16749721 0.69161406 0.14674734 -0.33586976 -19.293987 0 958600 -19.293988 -19.293988 0.00098085987 -0.0020137638 -0.0103844 0.015340743 -19.293988 0 958700 -19.293988 -19.293988 -0.002668333 -0.002959865 -0.0032705398 -0.0017745943 -19.293988 0 958800 -19.293988 -19.293988 -0.0023312387 -0.0020368673 0.00056527917 -0.0055221278 -19.293988 0 958900 -19.293988 -19.293988 0.0013853875 0.0050536243 0.0010657273 -0.001963189 -19.293988 0 959000 -19.293988 -19.293988 -8.5893777e-05 -0.0004412906 -0.00037147453 0.00055508381 -19.293988 0 959100 -19.293988 -19.293988 7.0465668e-05 0.00020912685 0.00014543423 -0.00014316408 -19.293988 0 959200 -19.293988 -19.293988 -1.6350377e-05 -2.1222816e-05 -2.4175638e-05 -3.6526759e-06 -19.293988 0 959262 -19.293988 -19.293988 -3.8540484e-09 6.7579668e-07 -8.0078563e-07 1.1342681e-07 -19.293988 0 Loop time of 6.69779 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2937219033 -19.2939881598 -19.2939881598 Force two-norm initial, final = 0.0914481 4.27979e-08 Force max component initial, final = 0.078759 9.88738e-09 Final line search alpha, max atom move = 0.5 4.94369e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4655 | 6.4655 | 6.4655 | 0.0 | 96.53 Neigh | 0.027773 | 0.027773 | 0.027773 | 0.0 | 0.41 Comm | 0.052594 | 0.052594 | 0.052594 | 0.0 | 0.79 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.00 Modify | 0.0011711 | 0.0011711 | 0.0011711 | 0.0 | 0.02 Other | | 0.1505 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43824 ave 43824 max 43824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43824 Ave neighs/atom = 377.793 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959262 -19.300314 -19.300314 -7.8710778 7.5384872 -10.42044 -20.73128 -19.300314 0 959300 -19.300603 -19.300603 0.16607999 0.15356033 0.20421537 0.14046425 -19.300603 0 959400 -19.300629 -19.300629 0.032978043 -0.066876933 0.081595202 0.08421586 -19.300629 0 959500 -19.30063 -19.30063 0.032811127 0.10722641 0.095878101 -0.10467113 -19.30063 0 959600 -19.30063 -19.30063 0.010260865 0.020963877 0.014724501 -0.0049057832 -19.30063 0 959700 -19.30063 -19.30063 -0.00044650949 -0.0024255596 0.0070103546 -0.0059243235 -19.30063 0 959800 -19.30063 -19.30063 -6.7001139e-05 0.00024447101 -5.7282462e-05 -0.00038819197 -19.30063 0 959900 -19.30063 -19.30063 0.00020213428 0.00049252974 0.00016224428 -4.8371184e-05 -19.30063 0 959976 -19.30063 -19.30063 -1.7819047e-07 -1.7241452e-05 -1.3504869e-05 3.0211749e-05 -19.30063 0 Loop time of 4.43113 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3003139752 -19.3006297301 -19.3006297301 Force two-norm initial, final = 0.103785 3.87357e-07 Force max component initial, final = 0.0870768 1.26904e-07 Final line search alpha, max atom move = 0.5 6.34522e-08 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2639 | 4.2639 | 4.2639 | 0.0 | 96.22 Neigh | 0.028956 | 0.028956 | 0.028956 | 0.0 | 0.65 Comm | 0.036406 | 0.036406 | 0.036406 | 0.0 | 0.82 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.02 Other | | 0.101 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43624 ave 43624 max 43624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43624 Ave neighs/atom = 376.069 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959976 -19.30647 -19.30647 -6.9985117 9.3340737 -12.010558 -18.319051 -19.30647 0 960000 -19.306683 -19.306683 -1.0744904 -1.1753698 0.0805009 -2.1286022 -19.306683 0 960100 -19.306734 -19.306734 -0.44218036 -0.57706429 0.04451725 -0.79399405 -19.306734 0 960200 -19.306735 -19.306735 -0.056365218 -0.089341484 -0.031679499 -0.048074672 -19.306735 0 960300 -19.306735 -19.306735 -0.0016942009 0.0022341574 -0.03676308 0.02944632 -19.306735 0 960400 -19.306735 -19.306735 0.016088375 0.017426483 0.015427908 0.015410735 -19.306735 0 960500 -19.306735 -19.306735 -0.010754586 -0.014173654 -0.012191792 -0.0058983134 -19.306735 0 960600 -19.306735 -19.306735 0.0019285167 0.0029822742 0.0029592573 -0.00015598134 -19.306735 0 960700 -19.306735 -19.306735 -0.00047614221 -0.00015258124 -0.00029744744 -0.00097839794 -19.306735 0 960800 -19.306735 -19.306735 -0.00032377381 -7.0391769e-05 4.1811434e-05 -0.00094274108 -19.306735 0 960900 -19.306735 -19.306735 -0.00016163283 0.00021506035 6.9560615e-05 -0.00076951947 -19.306735 0 960972 -19.306735 -19.306735 0.00055278736 0.00052563185 0.00049624859 0.00063648163 -19.306735 0 Loop time of 6.2612 on 1 procs for 996 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3064696436 -19.3067354042 -19.3067354042 Force two-norm initial, final = 0.101128 4.05634e-06 Force max component initial, final = 0.0769272 2.67292e-06 Final line search alpha, max atom move = 1 2.67292e-06 Iterations, force evaluations = 996 1989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0172 | 6.0172 | 6.0172 | 0.0 | 96.10 Neigh | 0.047312 | 0.047312 | 0.047312 | 0.0 | 0.76 Comm | 0.05246 | 0.05246 | 0.05246 | 0.0 | 0.84 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 0.02 Other | | 0.1429 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43656 ave 43656 max 43656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43656 Ave neighs/atom = 376.345 Neighbor list builds = 53 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960972 -19.310676 -19.310676 -4.6282959 11.336096 -12.956596 -12.264388 -19.310676 0 961000 -19.310787 -19.310787 -0.31744202 -0.33277979 -0.59348724 -0.026059014 -19.310787 0 961100 -19.310801 -19.310801 0.015455784 0.074122632 -0.19683128 0.169076 -19.310801 0 961200 -19.310802 -19.310802 0.023874393 -0.044208349 0.016396907 0.09943462 -19.310802 0 961300 -19.310803 -19.310803 0.026038919 0.021914815 0.042481385 0.013720555 -19.310803 0 961400 -19.310803 -19.310803 -0.045090587 -0.055950952 0.016427575 -0.095748383 -19.310803 0 961500 -19.310803 -19.310803 -0.0013082517 -0.00050135769 -0.0015040488 -0.0019193487 -19.310803 0 961527 -19.310803 -19.310803 0.0010767552 0.00083089761 0.0029465629 -0.00054719481 -19.310803 0 Loop time of 3.53097 on 1 procs for 555 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3106758007 -19.3108033167 -19.3108033167 Force two-norm initial, final = 0.0893292 1.41754e-05 Force max component initial, final = 0.0543978 1.23722e-05 Final line search alpha, max atom move = 1 1.23722e-05 Iterations, force evaluations = 555 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4007 | 3.4007 | 3.4007 | 0.0 | 96.31 Neigh | 0.019135 | 0.019135 | 0.019135 | 0.0 | 0.54 Comm | 0.02854 | 0.02854 | 0.02854 | 0.0 | 0.81 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.02 Other | | 0.08184 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43656 ave 43656 max 43656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43656 Ave neighs/atom = 376.345 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961527 -19.311078 -19.311078 -0.31809538 12.908591 -13.008573 -0.85430419 -19.311078 0 961600 -19.311094 -19.311094 -0.022911779 -0.005959296 -0.047061831 -0.01571421 -19.311094 0 961700 -19.311094 -19.311094 8.8782651e-05 -0.0003981516 0.00049324184 0.00017125771 -19.311094 0 961800 -19.311094 -19.311094 1.4905878e-05 4.2571503e-05 3.8393009e-05 -3.6246878e-05 -19.311094 0 961882 -19.311094 -19.311094 -5.2120265e-09 -4.0665898e-08 -2.5042673e-08 5.0072492e-08 -19.311094 0 Loop time of 2.18121 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3110783194 -19.3110937732 -19.3110937732 Force two-norm initial, final = 0.0770194 7.11655e-09 Force max component initial, final = 0.054609 1.5304e-09 Final line search alpha, max atom move = 0.5 7.65199e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1133 | 2.1133 | 2.1133 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017035 | 0.017035 | 0.017035 | 0.0 | 0.78 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.00 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.02 Other | | 0.05041 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43656 ave 43656 max 43656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43656 Ave neighs/atom = 376.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961882 -19.306109 -19.306109 5.7904689 13.686755 -11.891351 15.576004 -19.306109 0 961900 -19.306268 -19.306268 -0.44524906 -0.4030584 -0.50058199 -0.4321068 -19.306268 0 962000 -19.30629 -19.30629 0.15931358 -0.14527059 0.30850585 0.31470548 -19.30629 0 962100 -19.306292 -19.306292 -0.052412785 -0.25800922 -0.080667632 0.1814385 -19.306292 0 962200 -19.306293 -19.306293 -0.05306377 0.20310682 -0.21981807 -0.14248006 -19.306293 0 962300 -19.306294 -19.306294 0.027246148 0.028546249 0.0093883046 0.043803891 -19.306294 0 962365 -19.306294 -19.306294 -0.00069026154 -0.00065593703 -0.00047443054 -0.00094041704 -19.306294 0 Loop time of 3.10299 on 1 procs for 483 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3061093965 -19.306293887 -19.306293887 Force two-norm initial, final = 0.101182 8.01456e-06 Force max component initial, final = 0.0653863 3.94755e-06 Final line search alpha, max atom move = 1 3.94755e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9912 | 2.9912 | 2.9912 | 0.0 | 96.40 Neigh | 0.015989 | 0.015989 | 0.015989 | 0.0 | 0.52 Comm | 0.02467 | 0.02467 | 0.02467 | 0.0 | 0.80 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.00 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.02 Other | | 0.0705 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43624 ave 43624 max 43624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43624 Ave neighs/atom = 376.069 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962365 -19.295509 -19.295509 12.594251 13.243798 -9.6706126 34.209568 -19.295509 0 962400 -19.296229 -19.296229 -2.9730855 -2.6640192 -3.6356377 -2.6195997 -19.296229 0 962500 -19.296291 -19.296291 0.10863443 -0.020826005 0.13919423 0.20753506 -19.296291 0 962600 -19.296293 -19.296293 -0.042095228 -0.036597293 -0.14769794 0.058009555 -19.296293 0 962700 -19.296294 -19.296294 -0.011384551 -0.10962085 0.044981757 0.030485439 -19.296294 0 962800 -19.296295 -19.296295 -0.12317234 -0.11360604 -0.11684948 -0.1390615 -19.296295 0 962900 -19.296295 -19.296295 0.0014455787 0.016354888 0.028628601 -0.040646753 -19.296295 0 963000 -19.296295 -19.296295 0.012030927 0.0092525447 0.012382709 0.014457528 -19.296295 0 963100 -19.296295 -19.296295 0.00042884023 -0.00011002042 0.0029004447 -0.0015039036 -19.296295 0 963200 -19.296295 -19.296295 -0.00038430428 -0.0021744707 0.0045770612 -0.0035555033 -19.296295 0 963212 -19.296295 -19.296295 0.0014245467 4.6980983e-05 0.0027908297 0.0014358294 -19.296295 0 Loop time of 5.31701 on 1 procs for 847 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2955092113 -19.2962954887 -19.2962954887 Force two-norm initial, final = 0.161798 1.36132e-05 Force max component initial, final = 0.143629 1.17236e-05 Final line search alpha, max atom move = 1 1.17236e-05 Iterations, force evaluations = 847 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1014 | 5.1014 | 5.1014 | 0.0 | 95.94 Neigh | 0.05085 | 0.05085 | 0.05085 | 0.0 | 0.96 Comm | 0.043709 | 0.043709 | 0.043709 | 0.0 | 0.82 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.02 Other | | 0.12 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43600 ave 43600 max 43600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43600 Ave neighs/atom = 375.862 Neighbor list builds = 57 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963212 -19.280723 -19.280723 18.293313 11.076826 -7.0895183 50.892631 -19.280723 0 963300 -19.282293 -19.282293 -0.91194632 -1.0878967 -0.40030409 -1.2476382 -19.282293 0 963400 -19.282328 -19.282328 -0.0093364433 -0.11510436 -0.14046627 0.2275613 -19.282328 0 963500 -19.282328 -19.282328 0.010566255 -0.026549614 0.014212214 0.044036164 -19.282328 0 963600 -19.282329 -19.282329 0.0081656394 -0.031649702 0.046120793 0.010025828 -19.282329 0 963700 -19.282329 -19.282329 -0.0067274294 -0.011225282 -0.0025835772 -0.0063734293 -19.282329 0 963800 -19.282329 -19.282329 2.1034594e-05 -1.299531e-05 4.8290405e-05 2.7808686e-05 -19.282329 0 963900 -19.282329 -19.282329 -3.2912703e-07 -2.0142506e-06 9.1973152e-08 9.348963e-07 -19.282329 0 963918 -19.282329 -19.282329 1.1405266e-09 2.9763606e-09 2.3392842e-09 -1.8940651e-09 -19.282329 0 Loop time of 4.52905 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2807229513 -19.282328795 -19.282328795 Force two-norm initial, final = 0.224646 4.55664e-09 Force max component initial, final = 0.213743 1.14015e-09 Final line search alpha, max atom move = 0.5 5.70074e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3266 | 4.3266 | 4.3266 | 0.0 | 95.53 Neigh | 0.062032 | 0.062032 | 0.062032 | 0.0 | 1.37 Comm | 0.038168 | 0.038168 | 0.038168 | 0.0 | 0.84 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.02 Other | | 0.1013 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43576 ave 43576 max 43576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43576 Ave neighs/atom = 375.655 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963918 -19.264041 -19.264041 21.469756 8.0069894 -4.7157075 61.117985 -19.264041 0 964000 -19.266208 -19.266208 0.10694267 -0.37322503 0.46006899 0.23398406 -19.266208 0 964100 -19.266251 -19.266251 -0.077452131 -0.060551203 -0.060030476 -0.11177471 -19.266251 0 964200 -19.266252 -19.266252 0.01057353 0.027570652 0.0021180416 0.0020318956 -19.266252 0 964300 -19.266252 -19.266252 0.044471969 0.0090199463 0.011522075 0.11287389 -19.266252 0 964400 -19.266252 -19.266252 -0.00055741043 -0.00029740649 -0.00034142041 -0.0010334044 -19.266252 0 964500 -19.266252 -19.266252 0.00013500128 0.00011073791 8.6480098e-05 0.00020778583 -19.266252 0 964600 -19.266252 -19.266252 -1.518215e-06 -1.2187109e-06 -1.3616359e-06 -1.9742982e-06 -19.266252 0 964627 -19.266252 -19.266252 -5.0445644e-10 -2.188346e-09 -2.7809264e-09 3.4559031e-09 -19.266252 0 Loop time of 4.50006 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2640410402 -19.2662520441 -19.2662520441 Force two-norm initial, final = 0.264444 9.85077e-11 Force max component initial, final = 0.256812 2.68219e-11 Final line search alpha, max atom move = 0.5 1.34109e-11 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2828 | 4.2828 | 4.2828 | 0.0 | 95.17 Neigh | 0.076288 | 0.076288 | 0.076288 | 0.0 | 1.70 Comm | 0.038863 | 0.038863 | 0.038863 | 0.0 | 0.86 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.02 Other | | 0.1011 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43570 ave 43570 max 43570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43570 Ave neighs/atom = 375.603 Neighbor list builds = 83 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964627 -19.247322 -19.247322 22.835294 5.1884793 -2.7450514 66.062454 -19.247322 0 964700 -19.249684 -19.249684 -4.1781889 -3.0047909 -4.8103037 -4.7194722 -19.249684 0 964800 -19.249769 -19.249769 0.0023676082 -0.00068795026 0.0092135764 -0.0014228015 -19.249769 0 964900 -19.249769 -19.249769 -0.020888877 -0.035809788 0.0045580374 -0.031414879 -19.249769 0 965000 -19.249769 -19.249769 0.00045502622 0.0026505962 0.0023401436 -0.0036256612 -19.249769 0 965100 -19.249769 -19.249769 -0.00093398058 -0.0012702571 -0.0022353629 0.00070367824 -19.249769 0 965200 -19.249769 -19.249769 0.00016128966 0.00025618031 0.00022267778 5.0108936e-06 -19.249769 0 965300 -19.249769 -19.249769 -4.8795285e-05 -7.7785927e-05 -5.3499946e-05 -1.5099983e-05 -19.249769 0 965338 -19.249769 -19.249769 9.1585209e-09 2.225052e-06 4.5050036e-08 -2.2426265e-06 -19.249769 0 Loop time of 4.46462 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2473221118 -19.2497691984 -19.2497691984 Force two-norm initial, final = 0.283676 1.79672e-08 Force max component initial, final = 0.277749 9.42792e-09 Final line search alpha, max atom move = 0.5 4.71396e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2634 | 4.2634 | 4.2634 | 0.0 | 95.49 Neigh | 0.061932 | 0.061932 | 0.061932 | 0.0 | 1.39 Comm | 0.038167 | 0.038167 | 0.038167 | 0.0 | 0.85 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.02 Other | | 0.1002 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43538 ave 43538 max 43538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43538 Ave neighs/atom = 375.328 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965338 -19.231704 -19.231704 21.5219 1.8358047 -1.6125187 64.342413 -19.231704 0 965400 -19.233935 -19.233935 -1.4603106 -4.0172892 3.3692189 -3.7328616 -19.233935 0 965500 -19.234016 -19.234016 0.033980235 -0.017269423 0.054741794 0.064468333 -19.234016 0 965600 -19.234017 -19.234017 0.057642319 0.06124213 0.048583471 0.063101354 -19.234017 0 965700 -19.234017 -19.234017 0.0011169505 -0.010328363 0.0055118004 0.0081674142 -19.234017 0 965800 -19.234017 -19.234017 -0.00920782 -0.01282156 -0.0068201859 -0.0079817143 -19.234017 0 965900 -19.234017 -19.234017 -0.0089130091 -0.0063899464 -0.006028276 -0.014320805 -19.234017 0 965933 -19.234017 -19.234017 -8.3608844e-05 -0.00011191816 -0.00092760379 0.00078869541 -19.234017 0 Loop time of 3.69246 on 1 procs for 595 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2317041539 -19.234016936 -19.234016936 Force two-norm initial, final = 0.275552 5.98758e-06 Force max component initial, final = 0.270691 3.90474e-06 Final line search alpha, max atom move = 1 3.90474e-06 Iterations, force evaluations = 595 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5122 | 3.5122 | 3.5122 | 0.0 | 95.12 Neigh | 0.062894 | 0.062894 | 0.062894 | 0.0 | 1.70 Comm | 0.032675 | 0.032675 | 0.032675 | 0.0 | 0.88 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.02 Other | | 0.08386 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965933 -19.217639 -19.217639 19.80296 -0.15213832 -0.71953076 60.280549 -19.217639 0 966000 -19.219597 -19.219597 -0.34826441 -0.20086967 -0.47662771 -0.36729586 -19.219597 0 966100 -19.219644 -19.219644 -0.065230756 -0.031165303 -0.21777362 0.053246658 -19.219644 0 966200 -19.219644 -19.219644 0.024610266 -0.056626035 0.07954293 0.050913902 -19.219644 0 966300 -19.219644 -19.219644 0.0064956997 -0.068681791 0.066158357 0.022010533 -19.219644 0 966400 -19.219644 -19.219644 -0.0020049241 -0.0070844857 -0.0016349621 0.0027046755 -19.219644 0 966500 -19.219644 -19.219644 0.0019525604 0.000826779 0.0054900068 -0.00045910464 -19.219644 0 966600 -19.219644 -19.219644 -0.00096455685 -0.00079579492 -0.00087383129 -0.0012240444 -19.219644 0 966700 -19.219644 -19.219644 1.464218e-06 -2.1249864e-05 8.7759277e-06 1.686659e-05 -19.219644 0 966766 -19.219644 -19.219644 -1.2894566e-05 8.546563e-05 2.9435996e-05 -0.00015358532 -19.219644 0 Loop time of 5.22929 on 1 procs for 833 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2176388465 -19.2196442541 -19.2196442541 Force two-norm initial, final = 0.258011 7.52315e-07 Force max component initial, final = 0.253764 6.46525e-07 Final line search alpha, max atom move = 1 6.46525e-07 Iterations, force evaluations = 833 1663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.006 | 5.006 | 5.006 | 0.0 | 95.73 Neigh | 0.058537 | 0.058537 | 0.058537 | 0.0 | 1.12 Comm | 0.044601 | 0.044601 | 0.044601 | 0.0 | 0.85 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.02 Other | | 0.1191 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 66 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966766 -19.205318 -19.205318 17.778356 -0.98721674 -0.3190397 54.641326 -19.205318 0 966800 -19.206806 -19.206806 1.2208742 0.7520793 -0.75977331 3.6703166 -19.206806 0 966900 -19.206941 -19.206941 -0.86477016 -0.29058056 -1.4971044 -0.80662555 -19.206941 0 967000 -19.206955 -19.206955 0.41465205 0.45535907 0.38668452 0.40191257 -19.206955 0 967100 -19.206957 -19.206957 0.024376851 -0.011697075 0.082871871 0.0019557583 -19.206957 0 967200 -19.206958 -19.206958 -0.020778767 -0.022510268 -0.0069259957 -0.032900038 -19.206958 0 967300 -19.206958 -19.206958 -0.0001821557 0.0022085873 0.001898864 -0.0046539184 -19.206958 0 967400 -19.206958 -19.206958 0.0039641612 0.0015975471 0.0032361519 0.0070587845 -19.206958 0 967500 -19.206958 -19.206958 -4.1818468e-05 0.00069614968 -0.00066936198 -0.00015224311 -19.206958 0 967600 -19.206958 -19.206958 -4.7810216e-05 0.00018074409 0.00014497353 -0.00046914826 -19.206958 0 967700 -19.206958 -19.206958 2.2137744e-06 2.5136876e-06 3.1197319e-06 1.0079036e-06 -19.206958 0 967800 -19.206958 -19.206958 -2.1054255e-07 -2.5105561e-06 -6.5401923e-08 1.9443304e-06 -19.206958 0 967900 -19.206958 -19.206958 -6.7889372e-09 -2.4419379e-10 -2.4792001e-08 4.6693833e-09 -19.206958 0 968000 -19.206958 -19.206958 -4.9935989e-09 1.1126525e-08 -9.3109401e-09 -1.6796382e-08 -19.206958 0 968052 -19.206958 -19.206958 1.0883239e-08 9.4684387e-09 1.315796e-08 1.0023318e-08 -19.206958 0 Loop time of 8.07638 on 1 procs for 1286 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2053177011 -19.2069576199 -19.2069576199 Force two-norm initial, final = 0.233892 8.04395e-11 Force max component initial, final = 0.230165 5.54536e-11 Final line search alpha, max atom move = 1 5.54536e-11 Iterations, force evaluations = 1286 2568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7807 | 7.7807 | 7.7807 | 0.0 | 96.34 Neigh | 0.042873 | 0.042873 | 0.042873 | 0.0 | 0.53 Comm | 0.065224 | 0.065224 | 0.065224 | 0.0 | 0.81 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.00 Modify | 0.0014656 | 0.0014656 | 0.0014656 | 0.0 | 0.02 Other | | 0.1858 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968052 -19.206961 -19.206961 -0.0043755612 -0.0010367765 0.0015937554 -0.013683663 -19.206961 0 968100 -19.206961 -19.206961 -0.00048426172 -0.00090091339 2.1909041e-05 -0.0005737808 -19.206961 0 968147 -19.206961 -19.206961 2.0536282e-06 1.7027432e-06 3.1780945e-06 1.2800468e-06 -19.206961 0 Loop time of 0.575517 on 1 procs for 95 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2069611283 -19.2069611284 -19.2069611284 Force two-norm initial, final = 5.91191e-05 3.72793e-08 Force max component initial, final = 5.76727e-05 1.37119e-08 Final line search alpha, max atom move = 0.5 6.85597e-09 Iterations, force evaluations = 95 189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55775 | 0.55775 | 0.55775 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045249 | 0.0045249 | 0.0045249 | 0.0 | 0.79 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Other | | 0.01312 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968147 -19.194772 -19.194772 15.424303 -1.6994224 0.011626742 47.960704 -19.194772 0 968200 -19.195976 -19.195976 -2.9703712 -4.9371643 -4.9644588 0.99050964 -19.195976 0 968300 -19.196032 -19.196032 0.018433837 0.028655397 0.23103715 -0.20439104 -19.196032 0 968400 -19.196032 -19.196032 -0.0005325568 -0.0044848739 -0.013964957 0.016852161 -19.196032 0 968500 -19.196032 -19.196032 0.00010564778 -0.0069077052 -0.015617687 0.022842336 -19.196032 0 968600 -19.196032 -19.196032 -1.8768086e-05 -0.00044062667 0.00015511693 0.00022920548 -19.196032 0 968700 -19.196032 -19.196032 3.576684e-06 -4.8702706e-05 9.6765813e-06 4.9756176e-05 -19.196032 0 968740 -19.196032 -19.196032 -5.9986593e-05 -0.00017562576 -6.7716015e-05 6.3381998e-05 -19.196032 0 Loop time of 3.78312 on 1 procs for 593 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1947723007 -19.1960324963 -19.1960324963 Force two-norm initial, final = 0.205397 8.44169e-07 Force max component initial, final = 0.202141 7.40642e-07 Final line search alpha, max atom move = 1 7.40642e-07 Iterations, force evaluations = 593 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6135 | 3.6135 | 3.6135 | 0.0 | 95.52 Neigh | 0.05019 | 0.05019 | 0.05019 | 0.0 | 1.33 Comm | 0.032414 | 0.032414 | 0.032414 | 0.0 | 0.86 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.02 Other | | 0.08622 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 55 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968740 -19.185897 -19.185897 12.866356 -2.1949298 0.047823583 40.746175 -19.185897 0 968800 -19.186774 -19.186774 -0.74546493 -1.1158256 -1.1442905 0.023721265 -19.186774 0 968900 -19.186817 -19.186817 0.075821829 0.0018860304 0.15092106 0.074658393 -19.186817 0 969000 -19.186817 -19.186817 -0.013740936 -0.080804262 0.046470359 -0.0068889044 -19.186817 0 969100 -19.186817 -19.186817 0.11137785 0.10431002 0.17467209 0.055151449 -19.186817 0 969200 -19.186817 -19.186817 0.0044552108 -0.0032655878 -0.00015114199 0.016782362 -19.186817 0 969300 -19.186817 -19.186817 -0.00039825762 -0.00013931118 -0.00040070897 -0.00065475269 -19.186817 0 969400 -19.186817 -19.186817 1.9672322e-05 1.6425122e-05 9.0222496e-06 3.3569593e-05 -19.186817 0 969451 -19.186817 -19.186817 5.6508023e-08 -3.3009325e-06 2.9011852e-08 3.4414447e-06 -19.186817 0 Loop time of 4.33865 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.185896539 -19.1868174861 -19.1868174861 Force two-norm initial, final = 0.174677 6.50222e-08 Force max component initial, final = 0.171822 1.45122e-08 Final line search alpha, max atom move = 0.5 7.25609e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1634 | 4.1634 | 4.1634 | 0.0 | 95.96 Neigh | 0.039845 | 0.039845 | 0.039845 | 0.0 | 0.92 Comm | 0.035921 | 0.035921 | 0.035921 | 0.0 | 0.83 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.02 Other | | 0.09855 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969451 -19.178595 -19.178595 10.556531 -2.2017998 0.11137091 33.76002 -19.178595 0 969500 -19.179189 -19.179189 -0.26244929 -0.67037626 0.41709469 -0.53406631 -19.179189 0 969600 -19.179232 -19.179232 -0.077220663 -0.030062751 -0.075995224 -0.12560402 -19.179232 0 969700 -19.179232 -19.179232 -0.23875072 -0.37474461 -0.30336476 -0.038142788 -19.179232 0 969800 -19.179233 -19.179233 0.012667228 0.046804697 -0.024410425 0.015607413 -19.179233 0 969900 -19.179234 -19.179234 -0.028846018 -0.0096062906 -0.070729894 -0.0062018705 -19.179234 0 970000 -19.179234 -19.179234 -0.016398809 -0.01311243 -0.010207454 -0.025876543 -19.179234 0 970100 -19.179234 -19.179234 -0.012206286 -0.016968835 -0.010348141 -0.0093018805 -19.179234 0 970200 -19.179234 -19.179234 -0.0065936403 0.0064632547 -0.015097327 -0.011146849 -19.179234 0 970300 -19.179234 -19.179234 -0.00027904067 0.00027202459 -0.00092919058 -0.000179956 -19.179234 0 970400 -19.179234 -19.179234 -2.2091886e-05 2.1682074e-05 -0.00010765484 1.9697111e-05 -19.179234 0 970500 -19.179234 -19.179234 -5.5407849e-06 -3.5987548e-06 -8.4211042e-06 -4.6024957e-06 -19.179234 0 970600 -19.179234 -19.179234 2.0840118e-08 -5.2205468e-07 -1.9404802e-07 7.7862305e-07 -19.179234 0 970700 -19.179234 -19.179234 9.7703363e-08 2.1739411e-07 8.6163293e-08 -1.0447318e-08 -19.179234 0 970728 -19.179234 -19.179234 3.1598232e-08 -4.7385088e-08 -4.5107219e-08 1.87287e-07 -19.179234 0 Loop time of 8.00526 on 1 procs for 1277 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1785945806 -19.1792336448 -19.1792336448 Force two-norm initial, final = 0.144841 9.91879e-10 Force max component initial, final = 0.142426 7.90126e-10 Final line search alpha, max atom move = 1 7.90126e-10 Iterations, force evaluations = 1277 2550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7204 | 7.7204 | 7.7204 | 0.0 | 96.44 Neigh | 0.037585 | 0.037585 | 0.037585 | 0.0 | 0.47 Comm | 0.063208 | 0.063208 | 0.063208 | 0.0 | 0.79 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.0014095 | 0.0014095 | 0.0014095 | 0.0 | 0.02 Other | | 0.1824 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970728 -19.172786 -19.172786 8.177931 -2.3374784 0.019703876 26.851568 -19.172786 0 970800 -19.17319 -19.17319 0.39980054 1.3472033 0.01607658 -0.16387824 -19.17319 0 970900 -19.173197 -19.173197 0.03399053 -0.031450048 0.1887748 -0.055353163 -19.173197 0 971000 -19.173197 -19.173197 0.03131621 0.092308864 0.015105481 -0.013465715 -19.173197 0 971100 -19.173197 -19.173197 -0.0062285871 -0.0046184692 -0.0085268221 -0.00554047 -19.173197 0 971200 -19.173197 -19.173197 0.00069166212 0.00031831862 -0.0012230203 0.002979688 -19.173197 0 971300 -19.173197 -19.173197 -0.0010328597 -0.0035217475 0.00044009459 -1.6926034e-05 -19.173197 0 971400 -19.173197 -19.173197 -0.00063370193 -0.00041822321 -0.00080832422 -0.00067455835 -19.173197 0 971439 -19.173197 -19.173197 4.5453157e-07 -5.7836239e-06 1.6795469e-06 5.4676717e-06 -19.173197 0 Loop time of 4.40812 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1727863794 -19.1731973586 -19.1731973586 Force two-norm initial, final = 0.115409 1.61527e-07 Force max component initial, final = 0.113324 3.46827e-08 Final line search alpha, max atom move = 0.5 1.73413e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2468 | 4.2468 | 4.2468 | 0.0 | 96.34 Neigh | 0.024767 | 0.024767 | 0.024767 | 0.0 | 0.56 Comm | 0.03482 | 0.03482 | 0.03482 | 0.0 | 0.79 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.02 Other | | 0.1007 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971439 -19.168384 -19.168384 6.2991699 -1.6245492 0.093677462 20.428381 -19.168384 0 971500 -19.168619 -19.168619 0.053825877 0.0069120244 0.049096464 0.10546914 -19.168619 0 971600 -19.168624 -19.168624 -0.0031941741 -0.073394884 -0.00038233587 0.064194697 -19.168624 0 971700 -19.168624 -19.168624 -0.00033468107 -0.00034737547 0.0010739677 -0.0017306355 -19.168624 0 971800 -19.168624 -19.168624 0.0006427088 -0.0012844993 -0.0011319302 0.0043445559 -19.168624 0 971900 -19.168624 -19.168624 -9.2521358e-05 0.00038972312 -3.3252381e-05 -0.00063403481 -19.168624 0 972000 -19.168624 -19.168624 6.0426432e-05 0.00025552281 0.00010567752 -0.00017992103 -19.168624 0 972100 -19.168624 -19.168624 1.9387043e-05 3.2917759e-05 2.446462e-05 7.7875044e-07 -19.168624 0 972145 -19.168624 -19.168624 -1.8025178e-09 2.2988619e-08 -4.1628259e-08 1.3232086e-08 -19.168624 0 Loop time of 4.45152 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1683839141 -19.1686243084 -19.1686243084 Force two-norm initial, final = 0.0877506 6.01994e-08 Force max component initial, final = 0.086242 1.28506e-08 Final line search alpha, max atom move = 0.5 6.42531e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2946 | 4.2946 | 4.2946 | 0.0 | 96.48 Neigh | 0.019015 | 0.019015 | 0.019015 | 0.0 | 0.43 Comm | 0.035189 | 0.035189 | 0.035189 | 0.0 | 0.79 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.02 Other | | 0.1017 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972145 -19.165325 -19.165325 4.307826 -1.2052902 0.13389769 13.994871 -19.165325 0 972200 -19.165438 -19.165438 -0.060633453 -0.1693088 -0.11900039 0.10640883 -19.165438 0 972300 -19.165442 -19.165442 0.00084006713 0.00036093067 0.007428972 -0.0052697012 -19.165442 0 972400 -19.165442 -19.165442 -0.00021473873 0.0021959049 0.0023222695 -0.0051623906 -19.165442 0 972500 -19.165442 -19.165442 0.0065770697 0.0063766207 0.0067834742 0.0065711141 -19.165442 0 972538 -19.165442 -19.165442 0.00096016509 0.0013696438 0.0023493852 -0.0008385338 -19.165442 0 Loop time of 2.39946 on 1 procs for 393 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1653251103 -19.1654416105 -19.1654416105 Force two-norm initial, final = 0.0601711 1.27041e-05 Force max component initial, final = 0.059096 9.92223e-06 Final line search alpha, max atom move = 1 9.92223e-06 Iterations, force evaluations = 393 785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3094 | 2.3094 | 2.3094 | 0.0 | 96.25 Neigh | 0.014638 | 0.014638 | 0.014638 | 0.0 | 0.61 Comm | 0.019745 | 0.019745 | 0.019745 | 0.0 | 0.82 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.02 Other | | 0.05518 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972538 -19.163575 -19.163575 2.3307271 -0.90683797 0.027083533 7.8719357 -19.163575 0 972600 -19.163613 -19.163613 -0.17640109 -0.63787243 0.49089741 -0.38222824 -19.163613 0 972700 -19.163613 -19.163613 -0.056960534 -0.087253782 -0.10384966 0.020221842 -19.163613 0 972800 -19.163613 -19.163613 -0.0030421734 0.0088333564 -0.011664048 -0.0062958283 -19.163613 0 972900 -19.163613 -19.163613 0.00031258147 0.0026084237 0.00056247066 -0.0022331499 -19.163613 0 973000 -19.163613 -19.163613 -3.1461508e-05 -0.00043666529 0.00047662863 -0.00013434786 -19.163613 0 973100 -19.163613 -19.163613 -2.8585673e-05 -0.00018402803 -0.00024443255 0.00034270356 -19.163613 0 973200 -19.163613 -19.163613 -2.0402856e-05 4.7887854e-05 -6.0317481e-05 -4.877894e-05 -19.163613 0 973244 -19.163613 -19.163613 -2.5991254e-09 1.6795056e-07 -4.8558672e-09 -1.7089207e-07 -19.163613 0 Loop time of 4.31672 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1635749041 -19.1636131187 -19.1636131187 Force two-norm initial, final = 0.0339567 5.7593e-08 Force max component initial, final = 0.0332464 1.12529e-08 Final line search alpha, max atom move = 0.5 5.62647e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1753 | 4.1753 | 4.1753 | 0.0 | 96.72 Neigh | 0.006326 | 0.006326 | 0.006326 | 0.0 | 0.15 Comm | 0.034202 | 0.034202 | 0.034202 | 0.0 | 0.79 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.02 Other | | 0.09989 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973244 -19.163093 -19.163093 0.84195102 0.11860598 0.034691545 2.3725555 -19.163093 0 973300 -19.163097 -19.163097 -0.0014041474 0.0081896018 0.0057279014 -0.018129946 -19.163097 0 973400 -19.163097 -19.163097 0.0098375289 0.0047436265 0.011799702 0.012969258 -19.163097 0 973500 -19.163097 -19.163097 -0.0057273082 -0.0060316084 -0.0066952347 -0.0044550816 -19.163097 0 973600 -19.163097 -19.163097 0.0064915783 0.0066197004 0.0064165775 0.006438457 -19.163097 0 973700 -19.163097 -19.163097 -3.1484458e-05 0.00019869495 -0.00018075162 -0.0001123967 -19.163097 0 973751 -19.163097 -19.163097 -1.0038456e-05 -2.5380269e-05 -3.7499658e-06 -9.8513336e-07 -19.163097 0 Loop time of 3.1208 on 1 procs for 507 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1630933659 -19.16309664 -19.16309664 Force two-norm initial, final = 0.0101664 2.30846e-07 Force max component initial, final = 0.0100212 1.07204e-07 Final line search alpha, max atom move = 0.5 5.36022e-08 Iterations, force evaluations = 507 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0201 | 3.0201 | 3.0201 | 0.0 | 96.77 Neigh | 0.0039239 | 0.0039239 | 0.0039239 | 0.0 | 0.13 Comm | 0.024463 | 0.024463 | 0.024463 | 0.0 | 0.78 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.02 Other | | 0.07166 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973751 -19.163871 -19.163871 -1.1864213 0.20385676 -0.2617545 -3.5013661 -19.163871 0 973800 -19.163877 -19.163877 -0.0080657708 -0.19883126 -0.072029311 0.24666326 -19.163877 0 973900 -19.163878 -19.163878 0.0041906947 0.014503813 0.0081484516 -0.010080181 -19.163878 0 974000 -19.163878 -19.163878 0.0015551115 0.0003962091 0.0050105973 -0.00074147192 -19.163878 0 974100 -19.163878 -19.163878 -0.0029137419 -0.0046954022 0.00030181705 -0.0043476405 -19.163878 0 974200 -19.163878 -19.163878 -0.00031604522 0.00075079743 -0.00050002961 -0.0011989035 -19.163878 0 974300 -19.163878 -19.163878 0.00049695724 0.00042905642 0.0005150879 0.0005467274 -19.163878 0 974400 -19.163878 -19.163878 -1.2199185e-06 -1.542178e-05 -5.8596916e-06 1.7621717e-05 -19.163878 0 974447 -19.163878 -19.163878 -1.3343837e-05 -7.1146491e-06 -1.2813996e-05 -2.0102867e-05 -19.163878 0 Loop time of 4.31996 on 1 procs for 696 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1638705362 -19.1638778997 -19.1638778997 Force two-norm initial, final = 0.0150535 1.0541e-07 Force max component initial, final = 0.0147896 8.49129e-08 Final line search alpha, max atom move = 1 8.49129e-08 Iterations, force evaluations = 696 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1842 | 4.1842 | 4.1842 | 0.0 | 96.86 Neigh | 0.0016079 | 0.0016079 | 0.0016079 | 0.0 | 0.04 Comm | 0.033449 | 0.033449 | 0.033449 | 0.0 | 0.77 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.02 Other | | 0.09978 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974447 -19.165924 -19.165924 -2.6245894 0.95157081 -0.078931286 -8.7464076 -19.165924 0 974500 -19.165969 -19.165969 -0.24227514 -0.051313918 -0.048010149 -0.62750136 -19.165969 0 974600 -19.165972 -19.165972 -0.1478835 -0.12016607 -0.30251111 -0.020973302 -19.165972 0 974700 -19.165973 -19.165973 -0.020849768 -0.019388481 0.10128264 -0.14444346 -19.165973 0 974800 -19.165973 -19.165973 0.201232 0.2775707 -0.1278162 0.45394151 -19.165973 0 974900 -19.165974 -19.165974 0.044528095 -0.050525288 0.1021824 0.081927173 -19.165974 0 975000 -19.165974 -19.165974 5.4551313e-05 1.3332893e-05 -0.00091478366 0.0010651047 -19.165974 0 975100 -19.165974 -19.165974 0.0013674408 0.002100457 0.00015629592 0.0018455696 -19.165974 0 975200 -19.165974 -19.165974 2.0534466e-05 4.045286e-06 3.2276479e-05 2.5281634e-05 -19.165974 0 975300 -19.165974 -19.165974 -7.5987559e-07 -5.2531554e-07 -1.1965198e-06 -5.5779145e-07 -19.165974 0 975400 -19.165974 -19.165974 -5.656103e-08 8.4748636e-07 -5.596232e-07 -4.5754626e-07 -19.165974 0 975478 -19.165974 -19.165974 3.6232399e-07 -1.0901519e-07 7.385054e-07 4.5748176e-07 -19.165974 0 Loop time of 6.45108 on 1 procs for 1031 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1659242545 -19.165973827 -19.165973827 Force two-norm initial, final = 0.037698 3.84691e-09 Force max component initial, final = 0.0369426 3.11895e-09 Final line search alpha, max atom move = 1 3.11895e-09 Iterations, force evaluations = 1031 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2468 | 6.2468 | 6.2468 | 0.0 | 96.83 Neigh | 0.0061891 | 0.0061891 | 0.0061891 | 0.0 | 0.10 Comm | 0.049268 | 0.049268 | 0.049268 | 0.0 | 0.76 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.001128 | 0.001128 | 0.001128 | 0.0 | 0.02 Other | | 0.1474 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975478 -19.169303 -19.169303 -4.4632676 1.1168632 -0.24180647 -14.26486 -19.169303 0 975500 -19.169416 -19.169416 -0.49511797 -0.12637962 -0.87012931 -0.48884499 -19.169416 0 975600 -19.169434 -19.169434 0.17569918 0.44272232 0.12750869 -0.043133479 -19.169434 0 975700 -19.169435 -19.169435 0.012764923 -0.0005710577 0.0063420353 0.032523791 -19.169435 0 975800 -19.169435 -19.169435 -0.026703136 -0.059068594 0.00061962345 -0.021660436 -19.169435 0 975886 -19.169435 -19.169435 -4.9826245e-05 -0.00031846699 0.00016117292 7.8153375e-06 -19.169435 0 Loop time of 2.54284 on 1 procs for 408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1693029323 -19.1694347721 -19.1694347721 Force two-norm initial, final = 0.0612981 2.61842e-06 Force max component initial, final = 0.0602444 1.34471e-06 Final line search alpha, max atom move = 1 1.34471e-06 Iterations, force evaluations = 408 815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4365 | 2.4365 | 2.4365 | 0.0 | 95.82 Neigh | 0.027271 | 0.027271 | 0.027271 | 0.0 | 1.07 Comm | 0.021208 | 0.021208 | 0.021208 | 0.0 | 0.83 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.02 Other | | 0.05727 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975886 -19.174045 -19.174045 -6.107969 1.4865104 -0.089769157 -19.720648 -19.174045 0 975900 -19.174224 -19.174224 0.81689389 -2.6286327 4.534093 0.54522136 -19.174224 0 976000 -19.174292 -19.174292 1.1680021 1.9571695 0.738614 0.80822265 -19.174292 0 976100 -19.174299 -19.174299 0.0085506315 0.018017585 0.0048265003 0.0028078094 -19.174299 0 976200 -19.174299 -19.174299 0.025314755 0.016428295 0.060267645 -0.00075167444 -19.174299 0 976300 -19.174299 -19.174299 6.6266524e-05 -0.00022387561 0.00018452515 0.00023815004 -19.174299 0 976378 -19.174299 -19.174299 0.00042142319 0.0017234937 0.00052067859 -0.00097990273 -19.174299 0 Loop time of 3.20866 on 1 procs for 492 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.174044795 -19.1742991101 -19.1742991101 Force two-norm initial, final = 0.0846902 8.69016e-06 Force max component initial, final = 0.0832702 7.27544e-06 Final line search alpha, max atom move = 1 7.27544e-06 Iterations, force evaluations = 492 983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0879 | 3.0879 | 3.0879 | 0.0 | 96.24 Neigh | 0.021946 | 0.021946 | 0.021946 | 0.0 | 0.68 Comm | 0.025642 | 0.025642 | 0.025642 | 0.0 | 0.80 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.02 Other | | 0.07252 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976378 -19.180218 -19.180218 -7.762874 1.7691714 -0.047246753 -25.010547 -19.180218 0 976400 -19.180572 -19.180572 -0.67075804 -8.2542873 0.40714054 5.8348727 -19.180572 0 976500 -19.18063 -19.18063 -0.16695757 -0.32562018 0.1796941 -0.35494663 -19.18063 0 976600 -19.180632 -19.180632 -0.11852718 0.037656837 -0.16696897 -0.2262694 -19.180632 0 976700 -19.180633 -19.180633 -0.14690849 -0.21290396 -0.00040118113 -0.22742031 -19.180633 0 976800 -19.180636 -19.180636 0.0064490875 0.020140292 0.013835867 -0.014628896 -19.180636 0 976900 -19.180636 -19.180636 0.00046662768 0.0014702121 -0.0011021329 0.0010318039 -19.180636 0 977000 -19.180636 -19.180636 -0.00065980567 -0.00025233507 -0.0012205065 -0.00050657539 -19.180636 0 977100 -19.180636 -19.180636 1.8781785e-05 -8.7863606e-07 7.6805211e-06 4.9543471e-05 -19.180636 0 977101 -19.180636 -19.180636 1.8781785e-05 -8.7863606e-07 7.6805211e-06 4.9543471e-05 -19.180636 0 Loop time of 4.48616 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1802180827 -19.1806359674 -19.1806359674 Force two-norm initial, final = 0.107363 3.45101e-07 Force max component initial, final = 0.10558 2.09143e-07 Final line search alpha, max atom move = 0.5 1.04571e-07 Iterations, force evaluations = 723 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3045 | 4.3045 | 4.3045 | 0.0 | 95.95 Neigh | 0.041527 | 0.041527 | 0.041527 | 0.0 | 0.93 Comm | 0.037063 | 0.037063 | 0.037063 | 0.0 | 0.83 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.02 Other | | 0.1021 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977101 -19.187914 -19.187914 -9.3647664 2.025862 0.023595833 -30.143757 -19.187914 0 977200 -19.188514 -19.188514 0.14631969 0.099039795 -0.74576369 1.085683 -19.188514 0 977300 -19.188535 -19.188535 0.084384687 -0.90375056 0.30461624 0.85228838 -19.188535 0 977400 -19.188536 -19.188536 -0.10219646 -0.093124116 -0.088103299 -0.12536197 -19.188536 0 977500 -19.188536 -19.188536 -0.0011694195 -0.0053140764 0.0001041156 0.0017017023 -19.188536 0 977600 -19.188536 -19.188536 -0.016278887 -0.018610948 -0.026784287 -0.0034414269 -19.188536 0 977700 -19.188536 -19.188536 -0.00018877214 -0.00010667822 -0.00030062803 -0.00015901018 -19.188536 0 977800 -19.188536 -19.188536 -0.00085208619 -0.00049424338 -0.0013228667 -0.00073914853 -19.188536 0 977873 -19.188536 -19.188536 8.9630588e-06 1.3178162e-06 6.1060562e-07 2.4960755e-05 -19.188536 0 Loop time of 4.86313 on 1 procs for 772 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1879138018 -19.1885364752 -19.1885364752 Force two-norm initial, final = 0.129364 1.23485e-07 Force max component initial, final = 0.127208 1.05336e-07 Final line search alpha, max atom move = 1 1.05336e-07 Iterations, force evaluations = 772 1541 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6331 | 4.6331 | 4.6331 | 0.0 | 95.27 Neigh | 0.074975 | 0.074975 | 0.074975 | 0.0 | 1.54 Comm | 0.042473 | 0.042473 | 0.042473 | 0.0 | 0.87 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.02 Other | | 0.1116 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977873 -19.197217 -19.197217 -11.23697 1.7024578 -0.05695829 -35.35641 -19.197217 0 977900 -19.197989 -19.197989 -1.0693816 -2.8088128 0.68718717 -1.0865192 -19.197989 0 978000 -19.198089 -19.198089 0.021153756 -0.073010441 -0.19618013 0.33265184 -19.198089 0 978100 -19.198089 -19.198089 -0.037389627 0.11622687 0.10204129 -0.33043704 -19.198089 0 978200 -19.19809 -19.19809 0.029640205 0.021191612 -0.045678245 0.11340725 -19.19809 0 978300 -19.198091 -19.198091 -0.00021743868 0.00042273481 0.0007441582 -0.0018192091 -19.198091 0 978400 -19.198091 -19.198091 -0.0001501203 -0.0035970556 0.0019854556 0.0011612391 -19.198091 0 978500 -19.198091 -19.198091 -4.364947e-05 0.00054489423 -0.00018723628 -0.00048860635 -19.198091 0 978579 -19.198091 -19.198091 -4.0780711e-07 1.3942996e-06 -7.4088579e-06 4.7911369e-06 -19.198091 0 Loop time of 4.46118 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1972171112 -19.1980910347 -19.1980910347 Force two-norm initial, final = 0.151545 5.92962e-07 Force max component initial, final = 0.149147 1.1715e-07 Final line search alpha, max atom move = 0.5 5.85748e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2529 | 4.2529 | 4.2529 | 0.0 | 95.33 Neigh | 0.066079 | 0.066079 | 0.066079 | 0.0 | 1.48 Comm | 0.038998 | 0.038998 | 0.038998 | 0.0 | 0.87 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.02 Other | | 0.1022 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978579 -19.208206 -19.208206 -12.985277 1.3393619 -0.038489134 -40.256704 -19.208206 0 978600 -19.20919 -19.20919 1.0326227 -0.35157296 2.3866058 1.0628353 -19.20919 0 978700 -19.209357 -19.209357 0.51346408 3.1916184 -0.5139125 -1.1373137 -19.209357 0 978800 -19.209366 -19.209366 -0.033944668 -0.081742085 -0.060288311 0.040196391 -19.209366 0 978900 -19.209366 -19.209366 -0.13195226 -0.39108124 -0.010838617 0.0060630897 -19.209366 0 979000 -19.209366 -19.209366 -0.010022624 -0.029633287 0.023578258 -0.024012843 -19.209366 0 979100 -19.209366 -19.209366 -0.012589707 -0.045665769 0.018943958 -0.011047311 -19.209366 0 979200 -19.209366 -19.209366 -0.0033716096 -0.0071384165 0.0067220862 -0.0096984986 -19.209366 0 979300 -19.209366 -19.209366 0.00057462656 -0.00069936449 0.0021451368 0.00027810733 -19.209366 0 979400 -19.209366 -19.209366 0.00036358157 -0.0028163965 0.0025156999 0.0013914413 -19.209366 0 979500 -19.209366 -19.209366 -0.00024474963 -0.0012501976 -0.00056840822 0.0010843569 -19.209366 0 979600 -19.209366 -19.209366 -9.2774839e-05 -0.0002502788 -0.00036775948 0.00033971376 -19.209366 0 979642 -19.209366 -19.209366 -3.8469377e-06 -3.3946927e-06 -5.096425e-06 -3.0496955e-06 -19.209366 0 Loop time of 6.70548 on 1 procs for 1063 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2082057083 -19.2093661657 -19.2093661657 Force two-norm initial, final = 0.172426 7.31419e-07 Force max component initial, final = 0.16974 1.68337e-07 Final line search alpha, max atom move = 0.5 8.41687e-08 Iterations, force evaluations = 1063 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4371 | 6.4371 | 6.4371 | 0.0 | 96.00 Neigh | 0.05715 | 0.05715 | 0.05715 | 0.0 | 0.85 Comm | 0.055453 | 0.055453 | 0.055453 | 0.0 | 0.83 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 0.02 Other | | 0.1543 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979642 -19.22091 -19.22091 -14.739254 0.59399127 0.2905041 -45.102259 -19.22091 0 979700 -19.222288 -19.222288 -0.17846447 -0.27666495 0.62485227 -0.88358072 -19.222288 0 979800 -19.222375 -19.222375 -0.033595443 -0.60425775 -0.95302047 1.4564919 -19.222375 0 979900 -19.222381 -19.222381 0.069070169 -0.10884234 0.18342472 0.13262813 -19.222381 0 980000 -19.222383 -19.222383 -0.017416138 -0.045145321 -0.012792224 0.0056891314 -19.222383 0 980100 -19.222384 -19.222384 0.12919152 0.098554754 0.16480754 0.12421225 -19.222384 0 980200 -19.222384 -19.222384 0.0027116316 0.058116244 -0.050115418 0.00013406892 -19.222384 0 980300 -19.222384 -19.222384 -0.011191886 0.01249471 -0.044003972 -0.0020663972 -19.222384 0 980400 -19.222384 -19.222384 -0.018407072 -0.025156036 -0.01252563 -0.01753955 -19.222384 0 980500 -19.222384 -19.222384 -0.0018554942 0.010126204 -0.0036432773 -0.01204941 -19.222384 0 980600 -19.222384 -19.222384 0.014529974 0.0080609492 0.020123041 0.015405933 -19.222384 0 980700 -19.222384 -19.222384 -0.040319299 -0.067025406 -0.044159142 -0.0097733503 -19.222384 0 980800 -19.222384 -19.222384 -0.0044915683 -0.0029017733 -0.018382638 0.0078097065 -19.222384 0 980900 -19.222384 -19.222384 -0.0018270553 -0.0002692124 -0.0050288918 -0.00018306173 -19.222384 0 981000 -19.222384 -19.222384 -0.001039115 -0.0018505978 -0.0001281436 -0.0011386035 -19.222384 0 981054 -19.222384 -19.222384 -4.2193172e-06 -0.00013127987 6.4351891e-05 5.4270032e-05 -19.222384 0 Loop time of 8.89904 on 1 procs for 1412 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2209096565 -19.2223842238 -19.2223842238 Force two-norm initial, final = 0.193027 1.81152e-06 Force max component initial, final = 0.190072 5.52873e-07 Final line search alpha, max atom move = 1 5.52873e-07 Iterations, force evaluations = 1412 2820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5585 | 8.5585 | 8.5585 | 0.0 | 96.17 Neigh | 0.061776 | 0.061776 | 0.061776 | 0.0 | 0.69 Comm | 0.072632 | 0.072632 | 0.072632 | 0.0 | 0.82 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.0015244 | 0.0015244 | 0.0015244 | 0.0 | 0.02 Other | | 0.2043 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 65 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981054 -19.235263 -19.235263 -16.165887 -0.53252678 0.51863481 -48.48377 -19.235263 0 981100 -19.236889 -19.236889 -3.9752168 -3.0572139 -5.001048 -3.8673884 -19.236889 0 981200 -19.237027 -19.237027 -0.095053825 0.0062095257 -0.058966267 -0.23240473 -19.237027 0 981300 -19.23703 -19.23703 0.23370924 0.25249089 0.24214731 0.20648953 -19.23703 0 981400 -19.237031 -19.237031 0.068189413 0.1196455 0.053902747 0.031019995 -19.237031 0 981500 -19.237031 -19.237031 -0.0016842732 0.036732478 -0.022477886 -0.019307411 -19.237031 0 981600 -19.237031 -19.237031 0.0066370664 0.0070959931 0.0077754639 0.0050397421 -19.237031 0 981700 -19.237031 -19.237031 0.00028354433 0.0044870663 -0.0019194569 -0.0017169763 -19.237031 0 981800 -19.237031 -19.237031 -0.00015098811 0.00016268918 -0.00092540793 0.00030975442 -19.237031 0 981891 -19.237031 -19.237031 -1.5475956e-05 -4.3279767e-05 -1.674428e-05 1.3596179e-05 -19.237031 0 Loop time of 5.27132 on 1 procs for 837 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2352626444 -19.2370306768 -19.2370306768 Force two-norm initial, final = 0.207522 3.53433e-07 Force max component initial, final = 0.204203 1.82152e-07 Final line search alpha, max atom move = 0.5 9.10759e-08 Iterations, force evaluations = 837 1671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0211 | 5.0211 | 5.0211 | 0.0 | 95.25 Neigh | 0.082829 | 0.082829 | 0.082829 | 0.0 | 1.57 Comm | 0.046178 | 0.046178 | 0.046178 | 0.0 | 0.88 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.02 Other | | 0.1201 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 90 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981891 -19.250968 -19.250968 -17.126883 -1.9913517 1.3488424 -50.73814 -19.250968 0 981900 -19.252287 -19.252287 -5.6131782 -3.5198709 -3.1555859 -10.164078 -19.252287 0 982000 -19.252948 -19.252948 -0.32984415 -0.49888453 -0.45992755 -0.030720363 -19.252948 0 982100 -19.252952 -19.252952 0.01620005 0.026555347 0.059451899 -0.037407096 -19.252952 0 982200 -19.252952 -19.252952 -0.080774375 -0.0787705 -0.05924694 -0.10430569 -19.252952 0 982300 -19.252952 -19.252952 -0.0019290966 -0.0087552729 -0.010397517 0.0133655 -19.252952 0 982400 -19.252952 -19.252952 -0.0027587146 0.00076076605 -0.0026943707 -0.0063425393 -19.252952 0 982500 -19.252952 -19.252952 0.00014773465 0.00012289506 0.00038041284 -6.0103966e-05 -19.252952 0 982600 -19.252952 -19.252952 8.0613858e-07 4.9621296e-06 2.4353975e-06 -4.9791113e-06 -19.252952 0 982607 -19.252952 -19.252952 -2.434943e-08 -1.5095682e-07 1.4961378e-07 -7.1705253e-08 -19.252952 0 Loop time of 4.56079 on 1 procs for 716 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2509683504 -19.2529522176 -19.2529522176 Force two-norm initial, final = 0.217369 1.02466e-08 Force max component initial, final = 0.213564 2.22574e-09 Final line search alpha, max atom move = 0.5 1.11287e-09 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.365 | 4.365 | 4.365 | 0.0 | 95.71 Neigh | 0.054024 | 0.054024 | 0.054024 | 0.0 | 1.18 Comm | 0.037826 | 0.037826 | 0.037826 | 0.0 | 0.83 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.02 Other | | 0.1029 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 60 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982607 -19.267365 -19.267365 -17.471766 -4.0759022 2.4164135 -50.755809 -19.267365 0 982700 -19.269379 -19.269379 0.15913226 0.51497837 -0.15543806 0.11785647 -19.269379 0 982800 -19.269397 -19.269397 -0.014465096 0.012416395 -0.015141432 -0.04067025 -19.269397 0 982900 -19.269398 -19.269398 0.012036169 0.016208517 0.013296989 0.0066030004 -19.269398 0 983000 -19.269398 -19.269398 0.0016184077 0.0029950876 0.0015602369 0.00029989862 -19.269398 0 983077 -19.269398 -19.269398 -7.3872283e-05 -0.00018371107 -2.9041079e-05 -8.8646998e-06 -19.269398 0 Loop time of 3.05721 on 1 procs for 470 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2673650687 -19.2693978563 -19.2693978563 Force two-norm initial, final = 0.218113 9.934e-07 Force max component initial, final = 0.213502 7.72202e-07 Final line search alpha, max atom move = 1 7.72202e-07 Iterations, force evaluations = 470 939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9009 | 2.9009 | 2.9009 | 0.0 | 94.89 Neigh | 0.060165 | 0.060165 | 0.060165 | 0.0 | 1.97 Comm | 0.02694 | 0.02694 | 0.02694 | 0.0 | 0.88 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.00 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.02 Other | | 0.0686 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43514 ave 43514 max 43514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43514 Ave neighs/atom = 375.121 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983077 -19.283306 -19.283306 -16.908458 -6.6361275 3.797723 -47.886971 -19.283306 0 983100 -19.284889 -19.284889 -4.517942 -7.8165391 -1.4546446 -4.2826423 -19.284889 0 983200 -19.285101 -19.285101 -0.20787985 -1.7220008 0.13722218 0.96113909 -19.285101 0 983300 -19.28511 -19.28511 0.054200429 -0.026953634 0.05843047 0.13112445 -19.28511 0 983400 -19.285111 -19.285111 -0.017268823 -0.1292272 -0.12558585 0.20300658 -19.285111 0 983500 -19.285111 -19.285111 -0.029488672 -0.044708679 -0.014801322 -0.028956014 -19.285111 0 983600 -19.285111 -19.285111 -0.0011420774 0.0020533761 -0.00042617104 -0.0050534373 -19.285111 0 983700 -19.285111 -19.285111 -2.6723938e-05 -8.470452e-05 -2.4803122e-06 7.0130172e-06 -19.285111 0 983800 -19.285111 -19.285111 -5.918416e-06 9.7841972e-06 -2.1113756e-05 -6.4256897e-06 -19.285111 0 983832 -19.285111 -19.285111 2.3094438e-05 1.8735604e-05 2.7379229e-05 2.3168482e-05 -19.285111 0 Loop time of 4.81764 on 1 procs for 755 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2833055963 -19.2851112267 -19.2851112267 Force two-norm initial, final = 0.20736 1.70994e-07 Force max component initial, final = 0.201309 1.15027e-07 Final line search alpha, max atom move = 1 1.15027e-07 Iterations, force evaluations = 755 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5893 | 4.5893 | 4.5893 | 0.0 | 95.26 Neigh | 0.077832 | 0.077832 | 0.077832 | 0.0 | 1.62 Comm | 0.041406 | 0.041406 | 0.041406 | 0.0 | 0.86 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.02 Other | | 0.1081 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 82 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983832 -19.29707 -19.29707 -14.572011 -9.4798413 6.1027516 -40.338944 -19.29707 0 983900 -19.298293 -19.298293 -0.19428661 -0.31009292 -0.55245762 0.27969073 -19.298293 0 984000 -19.29833 -19.29833 0.22769508 -0.22957902 0.26985775 0.6428065 -19.29833 0 984100 -19.298332 -19.298332 0.065699941 0.17109179 0.13984003 -0.113832 -19.298332 0 984200 -19.298335 -19.298335 -0.19010459 -0.13373238 -0.26681025 -0.16977113 -19.298335 0 984300 -19.298335 -19.298335 0.028036323 -0.024666841 -0.0602887 0.16906451 -19.298335 0 984400 -19.298336 -19.298336 0.05683285 0.044051489 0.060350254 0.066096808 -19.298336 0 984500 -19.298336 -19.298336 -0.0088417817 -0.01864901 0.037257977 -0.045134312 -19.298336 0 984600 -19.298336 -19.298336 -0.0082488519 -0.010439241 -0.005069541 -0.0092377734 -19.298336 0 984700 -19.298336 -19.298336 -0.00023635978 0.00024582892 -7.8218341e-05 -0.00087668992 -19.298336 0 984800 -19.298336 -19.298336 -0.00017777569 -0.00013106445 -0.00016169606 -0.00024056655 -19.298336 0 Loop time of 6.1318 on 1 procs for 968 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2970703686 -19.2983357172 -19.2983357172 Force two-norm initial, final = 0.178894 2.17938e-06 Force max component initial, final = 0.169482 1.01085e-06 Final line search alpha, max atom move = 1 1.01085e-06 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8971 | 5.8971 | 5.8971 | 0.0 | 96.17 Neigh | 0.043286 | 0.043286 | 0.043286 | 0.0 | 0.71 Comm | 0.049797 | 0.049797 | 0.049797 | 0.0 | 0.81 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.00 Modify | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.02 Other | | 0.1404 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984800 -19.306707 -19.306707 -10.27219 -12.458435 8.8859693 -27.244104 -19.306707 0 984900 -19.307286 -19.307286 -0.3938704 -0.8066907 -0.25495398 -0.11996652 -19.307286 0 985000 -19.307288 -19.307288 0.08117966 -0.14751104 0.24088742 0.1501626 -19.307288 0 985100 -19.307289 -19.307289 -0.0090662336 -0.10344577 0.076169525 7.7543263e-05 -19.307289 0 985200 -19.307289 -19.307289 -0.011204242 -0.059900494 0.060168537 -0.033880769 -19.307289 0 985300 -19.307289 -19.307289 -0.0056649135 -0.044798513 -0.02776741 0.055571183 -19.307289 0 985400 -19.307289 -19.307289 -0.009134917 0.050313826 -0.052587988 -0.025130589 -19.307289 0 985500 -19.307289 -19.307289 -0.0056658177 -0.012315738 0.0044993749 -0.0091810904 -19.307289 0 985600 -19.307289 -19.307289 -0.00046454939 0.0096995563 -0.00089202579 -0.010201179 -19.307289 0 985641 -19.307289 -19.307289 0.00011258444 2.1452812e-05 -0.001060026 0.0013763266 -19.307289 0 Loop time of 5.27827 on 1 procs for 841 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3067068523 -19.3072891784 -19.3072891784 Force two-norm initial, final = 0.13309 7.30783e-06 Force max component initial, final = 0.114412 5.78041e-06 Final line search alpha, max atom move = 1 5.78041e-06 Iterations, force evaluations = 841 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0777 | 5.0777 | 5.0777 | 0.0 | 96.20 Neigh | 0.036303 | 0.036303 | 0.036303 | 0.0 | 0.69 Comm | 0.0429 | 0.0429 | 0.0429 | 0.0 | 0.81 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.02 Other | | 0.1203 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985641 -19.310862 -19.310862 -4.1688918 -12.898087 11.593201 -11.20179 -19.310862 0 985700 -19.310967 -19.310967 0.14495295 0.26374208 0.11503009 0.056086698 -19.310967 0 985800 -19.310971 -19.310971 -0.00012009846 -0.003727224 0.0033629114 4.0172188e-06 -19.310971 0 985900 -19.310971 -19.310971 0.0015070419 0.011785797 -0.0042937918 -0.00297088 -19.310971 0 986000 -19.310971 -19.310971 0.0022361738 0.002541622 0.0032926435 0.00087425601 -19.310971 0 986100 -19.310971 -19.310971 0.00049835238 0.0011054765 0.00089038455 -0.00050080388 -19.310971 0 986200 -19.310971 -19.310971 2.5272452e-05 0.0003009695 0.00026090663 -0.00048605877 -19.310971 0 986300 -19.310971 -19.310971 -8.6168419e-05 -1.556605e-05 6.6476437e-05 -0.00030941564 -19.310971 0 986400 -19.310971 -19.310971 -2.1592688e-05 -1.2724742e-05 0.00026197647 -0.00031402979 -19.310971 0 986500 -19.310971 -19.310971 -6.9309144e-05 -1.5815113e-05 -0.00011617821 -7.5934111e-05 -19.310971 0 986600 -19.310971 -19.310971 -6.8374584e-06 5.4950806e-06 -4.6606035e-06 -2.1346852e-05 -19.310971 0 986700 -19.310971 -19.310971 2.4866859e-06 -1.0001695e-05 -4.7319065e-05 6.4780817e-05 -19.310971 0 986796 -19.310971 -19.310971 2.1870741e-06 2.3775509e-06 -4.5752352e-06 8.7589068e-06 -19.310971 0 Loop time of 7.38757 on 1 procs for 1155 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3108620032 -19.310971078 -19.310971078 Force two-norm initial, final = 0.0871768 4.54264e-08 Force max component initial, final = 0.0541495 3.67737e-08 Final line search alpha, max atom move = 1 3.67737e-08 Iterations, force evaluations = 1155 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1449 | 7.1449 | 7.1449 | 0.0 | 96.71 Neigh | 0.014503 | 0.014503 | 0.014503 | 0.0 | 0.20 Comm | 0.057365 | 0.057365 | 0.057365 | 0.0 | 0.78 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.00 Modify | 0.0012994 | 0.0012994 | 0.0012994 | 0.0 | 0.02 Other | | 0.1692 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986796 -19.309739 -19.309739 1.4402278 -12.844555 13.342947 3.8222906 -19.309739 0 986800 -19.309755 -19.309755 -0.62280809 -1.2374319 -0.26917711 -0.36181529 -19.309755 0 986900 -19.309765 -19.309765 0.041530561 -0.040525536 0.29390168 -0.12878446 -19.309765 0 987000 -19.309765 -19.309765 0.029679054 0.020173396 0.075023279 -0.0061595122 -19.309765 0 987100 -19.309765 -19.309765 0.026365046 0.016997093 0.040846968 0.021251076 -19.309765 0 987200 -19.309765 -19.309765 -0.005587884 0.0034222602 -0.0039692209 -0.016216691 -19.309765 0 987300 -19.309765 -19.309765 0.0017959652 -0.0081138825 0.0042741475 0.0092276306 -19.309765 0 987400 -19.309765 -19.309765 7.9812841e-05 0.0071047721 -0.0039128974 -0.0029524362 -19.309765 0 987500 -19.309765 -19.309765 -0.00010484263 0.0088391562 -0.00020185778 -0.0089518263 -19.309765 0 987600 -19.309765 -19.309765 -0.00010935504 -0.00012505609 -2.730278e-05 -0.00017570626 -19.309765 0 987700 -19.309765 -19.309765 -0.00027742944 -0.00038569279 -0.0004633549 1.6759386e-05 -19.309765 0 987776 -19.309765 -19.309765 -3.5765712e-05 -0.00011341538 -6.3975287e-05 7.0093531e-05 -19.309765 0 Loop time of 6.21414 on 1 procs for 980 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3097394775 -19.3097650164 -19.3097650164 Force two-norm initial, final = 0.0794485 6.28114e-07 Force max component initial, final = 0.0560107 4.76243e-07 Final line search alpha, max atom move = 1 4.76243e-07 Iterations, force evaluations = 980 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0149 | 6.0149 | 6.0149 | 0.0 | 96.79 Neigh | 0.0074842 | 0.0074842 | 0.0074842 | 0.0 | 0.12 Comm | 0.04796 | 0.04796 | 0.04796 | 0.0 | 0.77 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.00 Modify | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 0.02 Other | | 0.1425 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43476 ave 43476 max 43476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43476 Ave neighs/atom = 374.793 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987776 -19.304973 -19.304973 5.6612573 -11.618823 13.755893 14.846702 -19.304973 0 987800 -19.305122 -19.305122 1.498031 0.60668245 0.9563321 2.9310783 -19.305122 0 987900 -19.305137 -19.305137 -0.25682239 -0.70482623 -0.031545237 -0.034095704 -19.305137 0 988000 -19.30514 -19.30514 -0.070738276 0.027002638 -0.37166475 0.13244728 -19.30514 0 988100 -19.30514 -19.30514 0.12995041 0.22865787 0.083548835 0.077644526 -19.30514 0 988200 -19.305141 -19.305141 0.0066764574 -0.00073414852 0.016004555 0.0047589653 -19.305141 0 988300 -19.305141 -19.305141 0.00036423389 0.00091815526 0.0029864005 -0.0028118541 -19.305141 0 988400 -19.305141 -19.305141 -0.00066067226 0.0015510499 -0.0024892973 -0.0010437694 -19.305141 0 988500 -19.305141 -19.305141 3.8441222e-05 0.00017837395 -0.0001864356 0.00012338532 -19.305141 0 988600 -19.305141 -19.305141 -0.00022317277 -0.00019535546 -0.00015907259 -0.00031509027 -19.305141 0 988700 -19.305141 -19.305141 5.9223539e-07 3.2966953e-07 8.5383932e-07 5.9319732e-07 -19.305141 0 988800 -19.305141 -19.305141 -5.1020503e-07 -7.6072868e-07 -2.3525038e-07 -5.3463602e-07 -19.305141 0 988830 -19.305141 -19.305141 3.7929365e-09 3.7417647e-09 4.2041421e-09 3.4329027e-09 -19.305141 0 Loop time of 6.58516 on 1 procs for 1054 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3049729338 -19.3051411968 -19.3051411968 Force two-norm initial, final = 0.0987517 8.75927e-11 Force max component initial, final = 0.0623254 1.76475e-11 Final line search alpha, max atom move = 0.5 8.82376e-12 Iterations, force evaluations = 1054 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3588 | 6.3588 | 6.3588 | 0.0 | 96.56 Neigh | 0.022323 | 0.022323 | 0.022323 | 0.0 | 0.34 Comm | 0.052233 | 0.052233 | 0.052233 | 0.0 | 0.79 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.0012219 | 0.0012219 | 0.0012219 | 0.0 | 0.02 Other | | 0.1504 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43484 ave 43484 max 43484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43484 Ave neighs/atom = 374.862 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988830 -19.298545 -19.298545 8.2609254 -9.3879494 13.087234 21.083491 -19.298545 0 988900 -19.298839 -19.298839 0.37526289 0.19392239 0.3348995 0.59696677 -19.298839 0 989000 -19.298851 -19.298851 -0.0017968208 -0.0091933256 -0.0034478313 0.0072506946 -19.298851 0 989100 -19.298851 -19.298851 0.14351049 0.10950429 0.14410703 0.17692014 -19.298851 0 989200 -19.298851 -19.298851 0.00054706514 -0.0060892805 0.0059412373 0.0017892387 -19.298851 0 989300 -19.298851 -19.298851 2.3184512e-05 -0.00038913518 0.00068158064 -0.00022289192 -19.298851 0 989400 -19.298851 -19.298851 -0.00012310642 -0.00073278716 -0.0011640609 0.0015275288 -19.298851 0 989500 -19.298851 -19.298851 -2.0248904e-07 2.0327745e-05 -1.7109858e-05 -3.8253549e-06 -19.298851 0 989593 -19.298851 -19.298851 -6.1695374e-07 -2.2370659e-06 9.485737e-07 -5.6236907e-07 -19.298851 0 Loop time of 4.75727 on 1 procs for 763 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.29854499 -19.2988508144 -19.2988508144 Force two-norm initial, final = 0.11271 1.72297e-08 Force max component initial, final = 0.0885201 9.39638e-09 Final line search alpha, max atom move = 0.5 4.69819e-09 Iterations, force evaluations = 763 1523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5876 | 4.5876 | 4.5876 | 0.0 | 96.43 Neigh | 0.023282 | 0.023282 | 0.023282 | 0.0 | 0.49 Comm | 0.037621 | 0.037621 | 0.037621 | 0.0 | 0.79 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.02 Other | | 0.1077 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989593 -19.291975 -19.291975 8.7922904 -7.7270051 11.455497 22.64838 -19.291975 0 989600 -19.292206 -19.292206 -0.064220218 -0.84527811 1.520931 -0.8683135 -19.292206 0 989700 -19.292308 -19.292308 0.63492358 0.45953831 1.5456201 -0.10038771 -19.292308 0 989800 -19.292309 -19.292309 0.042307982 0.083800666 0.093295622 -0.050172343 -19.292309 0 989900 -19.292309 -19.292309 0.008361255 -0.0083881087 0.013749618 0.019722255 -19.292309 0 990000 -19.292309 -19.292309 -0.0052795043 -0.00085918005 -0.0020021594 -0.012977173 -19.292309 0 990100 -19.292309 -19.292309 -0.0051360268 0.0010988463 -0.0067198564 -0.0097870703 -19.292309 0 990200 -19.292309 -19.292309 0.0024459686 0.0048619112 0.0033976682 -0.00092167363 -19.292309 0 990300 -19.292309 -19.292309 -0.00058739749 0.0027159536 0.0022402648 -0.0067184109 -19.292309 0 990400 -19.292309 -19.292309 -8.7368564e-06 0.00031086143 -0.00022665648 -0.00011041552 -19.292309 0 990500 -19.292309 -19.292309 3.5710759e-06 -7.8092601e-06 -1.0155187e-05 2.8677675e-05 -19.292309 0 990600 -19.292309 -19.292309 2.034861e-06 -1.607571e-06 -1.898435e-06 9.610589e-06 -19.292309 0 990648 -19.292309 -19.292309 3.376931e-07 -7.5232377e-07 -5.3624615e-07 2.3016492e-06 -19.292309 0 Loop time of 6.57114 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2919750713 -19.2923094913 -19.2923094913 Force two-norm initial, final = 0.112861 2.09508e-08 Force max component initial, final = 0.0951111 9.66523e-09 Final line search alpha, max atom move = 0.5 4.83262e-09 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.34 | 6.34 | 6.34 | 0.0 | 96.48 Neigh | 0.029379 | 0.029379 | 0.029379 | 0.0 | 0.45 Comm | 0.051652 | 0.051652 | 0.051652 | 0.0 | 0.79 Output | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.01 Modify | 0.0011127 | 0.0011127 | 0.0011127 | 0.0 | 0.02 Other | | 0.1486 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43650 ave 43650 max 43650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43650 Ave neighs/atom = 376.293 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990648 -19.286161 -19.286161 7.5031701 -6.1608931 9.0358127 19.634591 -19.286161 0 990700 -19.286407 -19.286407 -0.26178721 -0.93267123 -0.36550744 0.51281703 -19.286407 0 990800 -19.286425 -19.286425 0.024156412 0.030915891 0.028301398 0.013251946 -19.286425 0 990900 -19.286425 -19.286425 -0.00032810948 0.0026234698 -0.0020510248 -0.0015567734 -19.286425 0 991000 -19.286425 -19.286425 -0.00022511547 0.00018573011 2.1775441e-06 -0.00086325406 -19.286425 0 991100 -19.286425 -19.286425 0.00065873718 0.00079638421 0.00078676725 0.00039306008 -19.286425 0 991143 -19.286425 -19.286425 0.00091765324 0.00073642115 0.00079081123 0.0012257273 -19.286425 0 Loop time of 3.11983 on 1 procs for 495 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2861605938 -19.2864246811 -19.2864246811 Force two-norm initial, final = 0.0957699 6.92402e-06 Force max component initial, final = 0.0824745 5.14842e-06 Final line search alpha, max atom move = 1 5.14842e-06 Iterations, force evaluations = 495 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9956 | 2.9956 | 2.9956 | 0.0 | 96.02 Neigh | 0.028288 | 0.028288 | 0.028288 | 0.0 | 0.91 Comm | 0.025448 | 0.025448 | 0.025448 | 0.0 | 0.82 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.02 Other | | 0.06981 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44090 ave 44090 max 44090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44090 Ave neighs/atom = 380.086 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991143 -19.281579 -19.281579 6.0157883 -4.4034222 6.7136429 15.737144 -19.281579 0 991200 -19.28174 -19.28174 -0.2666438 -0.51035279 -0.18405598 -0.10552262 -19.28174 0 991300 -19.281746 -19.281746 -0.00062117082 -0.0033783964 -0.0039211296 0.0054360135 -19.281746 0 991400 -19.281746 -19.281746 0.00049767177 -0.016847818 -0.017587765 0.035928598 -19.281746 0 991500 -19.281746 -19.281746 -0.00044558558 0.036969377 -0.020228525 -0.018077609 -19.281746 0 991600 -19.281746 -19.281746 6.7715896e-05 6.9166338e-05 6.8559692e-05 6.5421658e-05 -19.281746 0 991700 -19.281746 -19.281746 -1.0565668e-05 1.8973327e-05 3.8600844e-05 -8.9271175e-05 -19.281746 0 991800 -19.281746 -19.281746 -9.0157336e-07 -2.0821495e-06 -1.7347579e-06 1.1121873e-06 -19.281746 0 991900 -19.281746 -19.281746 -6.2352709e-08 -8.3299483e-09 -9.9298652e-08 -7.9429528e-08 -19.281746 0 992000 -19.281746 -19.281746 -1.1266298e-08 -8.9022873e-09 -5.3961603e-09 -1.9500447e-08 -19.281746 0 992100 -19.281746 -19.281746 -2.0896568e-08 -4.6926511e-08 -2.7539073e-09 -1.3009287e-08 -19.281746 0 992200 -19.281746 -19.281746 2.9833104e-09 2.9890661e-09 2.7943036e-09 3.1665615e-09 -19.281746 0 992208 -19.281746 -19.281746 -1.9882585e-10 2.3125413e-11 -5.3324949e-10 -8.6353471e-11 -19.281746 0 Loop time of 6.68447 on 1 procs for 1065 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2815786388 -19.2817464651 -19.2817464651 Force two-norm initial, final = 0.0753119 1.32165e-11 Force max component initial, final = 0.066117 3.43939e-12 Final line search alpha, max atom move = 0.5 1.7197e-12 Iterations, force evaluations = 1065 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4585 | 6.4585 | 6.4585 | 0.0 | 96.62 Neigh | 0.020606 | 0.020606 | 0.020606 | 0.0 | 0.31 Comm | 0.05241 | 0.05241 | 0.05241 | 0.0 | 0.78 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.0011573 | 0.0011573 | 0.0011573 | 0.0 | 0.02 Other | | 0.1515 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44522 ave 44522 max 44522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44522 Ave neighs/atom = 383.81 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992208 -19.278507 -19.278507 4.0554838 -2.6942069 4.2584745 10.602184 -19.278507 0 992300 -19.278584 -19.278584 0.17449394 0.1385157 0.18259061 0.2023755 -19.278584 0 992400 -19.278584 -19.278584 0.007428174 -0.0029275513 0.0050038536 0.02020822 -19.278584 0 992500 -19.278584 -19.278584 0.0029281856 -0.0017080483 -0.0089136627 0.019406268 -19.278584 0 992600 -19.278584 -19.278584 0.00058185217 0.00054669202 0.00067464872 0.00052421576 -19.278584 0 992700 -19.278584 -19.278584 -2.2761195e-05 0.00021023145 0.00015484119 -0.00043335622 -19.278584 0 992800 -19.278584 -19.278584 0.00051877887 -0.00012951215 -0.0008507228 0.0025365716 -19.278584 0 992900 -19.278584 -19.278584 -3.9786705e-05 -1.6817501e-05 2.5254398e-05 -0.00012779701 -19.278584 0 993000 -19.278584 -19.278584 -2.6590163e-05 -7.6407267e-05 -1.1525205e-05 8.1619844e-06 -19.278584 0 993100 -19.278584 -19.278584 2.837047e-08 6.7379932e-08 1.1548662e-07 -9.7755144e-08 -19.278584 0 993160 -19.278584 -19.278584 1.2711633e-08 3.3116813e-09 1.4796788e-08 2.0026429e-08 -19.278584 0 Loop time of 6.09373 on 1 procs for 952 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2785069862 -19.2785840463 -19.2785840463 Force two-norm initial, final = 0.0500672 1.06691e-10 Force max component initial, final = 0.0445509 8.41505e-11 Final line search alpha, max atom move = 1 8.41505e-11 Iterations, force evaluations = 952 1901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8976 | 5.8976 | 5.8976 | 0.0 | 96.78 Neigh | 0.0093806 | 0.0093806 | 0.0093806 | 0.0 | 0.15 Comm | 0.046931 | 0.046931 | 0.046931 | 0.0 | 0.77 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.02 Other | | 0.1385 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44522 ave 44522 max 44522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44522 Ave neighs/atom = 383.81 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993160 -19.277069 -19.277069 1.8105482 -1.4302053 1.9220334 4.9398165 -19.277069 0 993200 -19.277086 -19.277086 0.022495244 0.052901302 0.049201115 -0.034616684 -19.277086 0 993300 -19.277087 -19.277087 0.020594523 0.022190248 0.024174122 0.015419198 -19.277087 0 993400 -19.277087 -19.277087 0.0072245551 0.0046314046 0.012148334 0.0048939266 -19.277087 0 993500 -19.277087 -19.277087 0.0080561895 0.0018676872 0.012821573 0.0094793082 -19.277087 0 993600 -19.277087 -19.277087 -0.0004536636 -0.0018830074 0.0015935322 -0.0010715155 -19.277087 0 993700 -19.277087 -19.277087 -0.00044775848 -0.00042437921 -0.00067810784 -0.00024078838 -19.277087 0 Loop time of 3.38094 on 1 procs for 540 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2770692941 -19.2770865994 -19.2770865994 Force two-norm initial, final = 0.0234258 4.38429e-06 Force max component initial, final = 0.0207597 2.8499e-06 Final line search alpha, max atom move = 1 2.8499e-06 Iterations, force evaluations = 540 1079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.274 | 3.274 | 3.274 | 0.0 | 96.84 Neigh | 0.0032148 | 0.0032148 | 0.0032148 | 0.0 | 0.10 Comm | 0.026065 | 0.026065 | 0.026065 | 0.0 | 0.77 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.00 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.02 Other | | 0.07697 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993700 -19.277313 -19.277313 -0.32255906 0.023404434 -0.28427936 -0.70680224 -19.277313 0 993800 -19.277313 -19.277313 -0.0003116504 -4.6824658e-05 -0.0012120167 0.00032389016 -19.277313 0 993900 -19.277313 -19.277313 0.00028569249 0.00068358061 0.00033560007 -0.00016210322 -19.277313 0 993962 -19.277313 -19.277313 -7.3118729e-07 -2.2013754e-06 -2.9251522e-06 2.9329658e-06 -19.277313 0 Loop time of 1.65768 on 1 procs for 262 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2773129485 -19.2773132564 -19.2773132564 Force two-norm initial, final = 0.00324397 2.0665e-08 Force max component initial, final = 0.00297052 1.23265e-08 Final line search alpha, max atom move = 1 1.23265e-08 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6073 | 1.6073 | 1.6073 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012518 | 0.012518 | 0.012518 | 0.0 | 0.76 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.02 Other | | 0.03754 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44522 ave 44522 max 44522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44522 Ave neighs/atom = 383.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993962 -19.279221 -19.279221 -2.3171203 1.588924 -2.3906722 -6.1496128 -19.279221 0 994000 -19.279247 -19.279247 -0.01464378 0.0009115599 0.036752075 -0.081594975 -19.279247 0 994100 -19.279248 -19.279248 0.004641004 0.1188502 -0.051133779 -0.053793405 -19.279248 0 994200 -19.279248 -19.279248 -0.001495756 -0.0046968139 -0.002036012 0.0022455578 -19.279248 0 994300 -19.279248 -19.279248 0.00088733128 0.0012372191 0.00063832447 0.00078645023 -19.279248 0 994400 -19.279248 -19.279248 -3.723299e-05 1.5783806e-05 -6.5876587e-05 -6.160619e-05 -19.279248 0 994438 -19.279248 -19.279248 -5.4215121e-05 -4.2931227e-05 -9.5551916e-05 -2.4162218e-05 -19.279248 0 Loop time of 3.00918 on 1 procs for 476 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.279221159 -19.2792480474 -19.2792480474 Force two-norm initial, final = 0.0289463 4.57895e-07 Force max component initial, final = 0.0258451 4.01554e-07 Final line search alpha, max atom move = 1 4.01554e-07 Iterations, force evaluations = 476 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9092 | 2.9092 | 2.9092 | 0.0 | 96.68 Neigh | 0.0074468 | 0.0074468 | 0.0074468 | 0.0 | 0.25 Comm | 0.023573 | 0.023573 | 0.023573 | 0.0 | 0.78 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.00 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.02 Other | | 0.06832 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44531 ave 44531 max 44531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44531 Ave neighs/atom = 383.888 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994438 -19.282739 -19.282739 -4.318732 3.1425801 -4.6052369 -11.493539 -19.282739 0 994500 -19.28283 -19.28283 0.090722331 0.23084224 -0.089763074 0.13108783 -19.28283 0 994600 -19.282831 -19.282831 0.039962465 0.013065749 0.10131934 0.0055023105 -19.282831 0 994700 -19.282832 -19.282832 0.044837075 0.11132383 0.014720777 0.0084666168 -19.282832 0 994800 -19.282832 -19.282832 0.069087423 0.069476768 0.33163462 -0.19384912 -19.282832 0 994900 -19.282832 -19.282832 0.0027063199 0.0013242921 0.0025838587 0.0042108088 -19.282832 0 995000 -19.282832 -19.282832 0.0011842342 0.00068803587 -9.3100408e-05 0.0029577672 -19.282832 0 995100 -19.282832 -19.282832 7.2081672e-06 0.00011400154 -9.9812729e-05 7.4356939e-06 -19.282832 0 995149 -19.282832 -19.282832 2.0622379e-08 1.0004274e-05 -2.3097167e-06 -7.6326901e-06 -19.282832 0 Loop time of 4.55491 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2827389704 -19.2828320137 -19.2828320137 Force two-norm initial, final = 0.0544452 8.71111e-08 Force max component initial, final = 0.0483008 4.20348e-08 Final line search alpha, max atom move = 0.5 2.10174e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4016 | 4.4016 | 4.4016 | 0.0 | 96.63 Neigh | 0.014902 | 0.014902 | 0.014902 | 0.0 | 0.33 Comm | 0.035242 | 0.035242 | 0.035242 | 0.0 | 0.77 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.02 Other | | 0.1022 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44513 ave 44513 max 44513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44513 Ave neighs/atom = 383.733 Neighbor list builds = 17 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995149 -19.287706 -19.287706 -5.9032472 4.4715018 -6.563778 -15.617465 -19.287706 0 995200 -19.287874 -19.287874 0.46346955 0.41388788 0.02631873 0.95020205 -19.287874 0 995300 -19.287881 -19.287881 -0.21211221 0.091619092 -0.61745443 -0.1105013 -19.287881 0 995400 -19.287884 -19.287884 0.10120692 -0.13999778 0.071262055 0.37235648 -19.287884 0 995500 -19.287885 -19.287885 -0.029022735 0.010153317 -0.0002043008 -0.097017223 -19.287885 0 995600 -19.287887 -19.287887 -0.017484176 -0.019094078 -0.012400147 -0.020958303 -19.287887 0 995700 -19.287887 -19.287887 -0.010978988 -0.0058080424 -0.016292683 -0.010836239 -19.287887 0 995800 -19.287887 -19.287887 -0.0029825213 -0.0027680603 -0.0031460093 -0.0030334945 -19.287887 0 995900 -19.287887 -19.287887 0.0010134998 0.0013991945 0.010881731 -0.0092404266 -19.287887 0 996000 -19.287887 -19.287887 0.00035351464 0.00045021251 0.00054349537 6.683603e-05 -19.287887 0 996100 -19.287887 -19.287887 0.0002074588 0.00026631887 0.00028551486 7.0542664e-05 -19.287887 0 996200 -19.287887 -19.287887 5.7189102e-06 9.353207e-06 1.8920773e-05 -1.111725e-05 -19.287887 0 996222 -19.287887 -19.287887 1.1076972e-08 1.2582555e-06 -1.190943e-06 -3.4081522e-08 -19.287887 0 Loop time of 6.73896 on 1 procs for 1073 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2877061023 -19.2878869874 -19.2878869874 Force two-norm initial, final = 0.0747 1.27275e-08 Force max component initial, final = 0.0656228 5.28572e-09 Final line search alpha, max atom move = 0.5 2.64286e-09 Iterations, force evaluations = 1073 2143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5151 | 6.5151 | 6.5151 | 0.0 | 96.68 Neigh | 0.018254 | 0.018254 | 0.018254 | 0.0 | 0.27 Comm | 0.05224 | 0.05224 | 0.05224 | 0.0 | 0.78 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.001183 | 0.001183 | 0.001183 | 0.0 | 0.02 Other | | 0.1519 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44081 ave 44081 max 44081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44081 Ave neighs/atom = 380.009 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996222 -19.29378 -19.29378 -7.1031991 6.0332321 -8.5635375 -18.779292 -19.29378 0 996300 -19.294042 -19.294042 0.017232933 0.66725405 0.1696255 -0.78518075 -19.294042 0 996400 -19.294046 -19.294046 0.065090123 -0.031782355 0.10606557 0.12098716 -19.294046 0 996500 -19.294047 -19.294047 -0.0022269048 0.0039270047 -0.073608424 0.063000705 -19.294047 0 996600 -19.294047 -19.294047 -0.066340107 -0.024321717 -0.084299255 -0.09039935 -19.294047 0 996700 -19.294047 -19.294047 0.00086238818 -0.00013847685 0.0015300469 0.0011955945 -19.294047 0 996800 -19.294047 -19.294047 -0.0038024111 0.00078919734 -0.0038724894 -0.0083239413 -19.294047 0 996900 -19.294047 -19.294047 6.9382271e-05 6.7296689e-05 4.1765586e-05 9.9084539e-05 -19.294047 0 997000 -19.294047 -19.294047 -1.7701151e-08 9.8990577e-08 3.7600414e-09 -1.5585407e-07 -19.294047 0 997100 -19.294047 -19.294047 6.4468536e-08 4.5650465e-08 7.1017232e-08 7.6737911e-08 -19.294047 0 997200 -19.294047 -19.294047 2.5105116e-11 -4.7140043e-11 2.8045265e-11 9.4410125e-11 -19.294047 0 997234 -19.294047 -19.294047 3.952722e-11 -5.0704572e-11 -6.9430704e-11 2.3871694e-10 -19.294047 0 Loop time of 6.37748 on 1 procs for 1012 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2937795038 -19.294046827 -19.294046827 Force two-norm initial, final = 0.0916262 1.08882e-12 Force max component initial, final = 0.0788945 1.00293e-12 Final line search alpha, max atom move = 1 1.00293e-12 Iterations, force evaluations = 1012 2021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1586 | 6.1586 | 6.1586 | 0.0 | 96.57 Neigh | 0.02387 | 0.02387 | 0.02387 | 0.0 | 0.37 Comm | 0.049648 | 0.049648 | 0.049648 | 0.0 | 0.78 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.0011315 | 0.0011315 | 0.0011315 | 0.0 | 0.02 Other | | 0.144 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43817 ave 43817 max 43817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43817 Ave neighs/atom = 377.733 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997234 -19.300374 -19.300374 -7.871716 7.5572118 -10.438238 -20.734122 -19.300374 0 997300 -19.30068 -19.30068 0.16317344 0.2889583 0.010933765 0.18962825 -19.30068 0 997400 -19.30069 -19.30069 0.048433051 0.13063282 0.0061148636 0.0085514692 -19.30069 0 997500 -19.30069 -19.30069 -0.024457054 0.066258954 -0.0064398935 -0.13319022 -19.30069 0 997600 -19.30069 -19.30069 9.1538212e-05 0.0029416173 -0.0029087065 0.00024170377 -19.30069 0 997700 -19.30069 -19.30069 -0.021354139 -0.019424588 -0.018544021 -0.026093807 -19.30069 0 997800 -19.30069 -19.30069 0.0076382133 0.011448284 0.010221355 0.0012450014 -19.30069 0 997900 -19.30069 -19.30069 -0.00062401047 -0.0026138757 -0.0020965223 0.0028383666 -19.30069 0 998000 -19.30069 -19.30069 -0.00033718181 9.7333472e-06 -0.00064455282 -0.00037672597 -19.30069 0 998100 -19.30069 -19.30069 -0.00026639094 -0.00075456979 1.8024005e-05 -6.2627034e-05 -19.30069 0 998200 -19.30069 -19.30069 -3.0066182e-06 6.4728621e-07 -3.2991277e-06 -6.368013e-06 -19.30069 0 998291 -19.30069 -19.30069 -2.4544431e-09 -3.4994106e-09 -5.392346e-10 -3.3246841e-09 -19.30069 0 Loop time of 6.66168 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3003738953 -19.3006897972 -19.3006897972 Force two-norm initial, final = 0.103851 1.26089e-09 Force max component initial, final = 0.0870886 2.65254e-10 Final line search alpha, max atom move = 0.5 1.32627e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4247 | 6.4247 | 6.4247 | 0.0 | 96.44 Neigh | 0.029631 | 0.029631 | 0.029631 | 0.0 | 0.44 Comm | 0.053449 | 0.053449 | 0.053449 | 0.0 | 0.80 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.0011566 | 0.0011566 | 0.0011566 | 0.0 | 0.02 Other | | 0.1525 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43617 ave 43617 max 43617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43617 Ave neighs/atom = 376.009 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998291 -19.306518 -19.306518 -6.9836212 9.3533337 -12.023188 -18.281009 -19.306518 0 998300 -19.306699 -19.306699 1.3776002 1.3892005 1.820994 0.92260625 -19.306699 0 998400 -19.306782 -19.306782 -0.038031718 -0.021491919 -0.019389603 -0.073213633 -19.306782 0 998500 -19.306783 -19.306783 -0.016118197 -0.0055874764 0.016518707 -0.05928582 -19.306783 0 998600 -19.306783 -19.306783 -0.0024181741 -0.0010239911 -0.0039207242 -0.0023098071 -19.306783 0 998700 -19.306783 -19.306783 -0.00071913412 0.00072626171 0.00040322236 -0.0032868864 -19.306783 0 998800 -19.306783 -19.306783 -0.00065194725 -0.0012306625 -0.0013584013 0.00063322199 -19.306783 0 998900 -19.306783 -19.306783 0.00075121213 0.00090513894 0.0010360379 0.00031245959 -19.306783 0 998997 -19.306783 -19.306783 -1.0773375e-06 -1.9848838e-05 1.985539e-05 -3.2385643e-06 -19.306783 0 Loop time of 4.50753 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3065178109 -19.306782556 -19.306782556 Force two-norm initial, final = 0.10106 5.30341e-07 Force max component initial, final = 0.0767673 8.57296e-08 Final line search alpha, max atom move = 0.5 4.28648e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3418 | 4.3418 | 4.3418 | 0.0 | 96.32 Neigh | 0.026014 | 0.026014 | 0.026014 | 0.0 | 0.58 Comm | 0.036081 | 0.036081 | 0.036081 | 0.0 | 0.80 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.00 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.02 Other | | 0.1027 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43649 ave 43649 max 43649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43649 Ave neighs/atom = 376.284 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998997 -19.310693 -19.310693 -4.5930036 11.353482 -12.960937 -12.171556 -19.310693 0 999000 -19.310712 -19.310712 0.025928171 -2.0183296 1.9172728 0.1788413 -19.310712 0 999100 -19.310818 -19.310818 -0.047269673 -0.14413514 -0.33777213 0.34009826 -19.310818 0 999200 -19.310819 -19.310819 -0.010936099 -0.0075669931 -0.040781369 0.015540065 -19.310819 0 999300 -19.310819 -19.310819 -0.049304915 -0.048390422 -0.068356658 -0.031167664 -19.310819 0 999400 -19.310819 -19.310819 -0.0058658559 -0.0093848152 -0.007509116 -0.00070363649 -19.310819 0 999500 -19.310819 -19.310819 -0.0012955518 -0.00049956449 -0.016031304 0.012644213 -19.310819 0 999600 -19.310819 -19.310819 0.0019507248 -0.0010194674 0.0017660882 0.0051055535 -19.310819 0 999700 -19.310819 -19.310819 -1.4463986e-06 -3.6217405e-06 -4.4345912e-06 3.717136e-06 -19.310819 0 999703 -19.310819 -19.310819 -4.5166086e-09 -3.5799487e-07 3.2017561e-07 2.4269434e-08 -19.310819 0 Loop time of 4.39574 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3106928728 -19.3108186708 -19.3108186708 Force two-norm initial, final = 0.0891463 2.02326e-08 Force max component initial, final = 0.0544159 4.18618e-09 Final line search alpha, max atom move = 0.5 2.09309e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2396 | 4.2396 | 4.2396 | 0.0 | 96.45 Neigh | 0.019361 | 0.019361 | 0.019361 | 0.0 | 0.44 Comm | 0.035264 | 0.035264 | 0.035264 | 0.0 | 0.80 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.00 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.02 Other | | 0.1005 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43649 ave 43649 max 43649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43649 Ave neighs/atom = 376.284 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999703 -19.311044 -19.311044 -0.26058183 12.919485 -13.002835 -0.69839587 -19.311044 0 999800 -19.311059 -19.311059 -0.0061798098 0.0044915187 -0.0080904944 -0.014940454 -19.311059 0 999900 -19.311059 -19.311059 0.0083420605 0.0056637131 0.012154156 0.0072083124 -19.311059 0 1000000 -19.311059 -19.311059 -0.00042563007 -0.00031206966 -0.0019077949 0.00094297435 -19.311059 0 1000100 -19.311059 -19.311059 0.0031601917 0.0045646359 0.0015717201 0.003344219 -19.311059 0 1000200 -19.311059 -19.311059 0.00020104554 0.00034288694 0.0001008308 0.00015941888 -19.311059 0 1000300 -19.311059 -19.311059 5.6098809e-05 4.5155795e-05 0.00013281053 -9.6698938e-06 -19.311059 0 1000400 -19.311059 -19.311059 6.0109113e-06 -1.6579548e-05 3.3025953e-05 1.5863286e-06 -19.311059 0 1000409 -19.311059 -19.311059 -2.654973e-09 -2.0848972e-08 -2.4876849e-09 1.5371738e-08 -19.311059 0 Loop time of 4.37438 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3110435575 -19.3110588307 -19.3110588307 Force two-norm initial, final = 0.0770057 1.62029e-08 Force max component initial, final = 0.0545849 3.07481e-09 Final line search alpha, max atom move = 0.5 1.53741e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2395 | 4.2395 | 4.2395 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033637 | 0.033637 | 0.033637 | 0.0 | 0.77 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.02 Other | | 0.1003 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43646 ave 43646 max 43646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43646 Ave neighs/atom = 376.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000409 -19.306011 -19.306011 5.864151 13.685751 -11.86956 15.776262 -19.306011 0 1000500 -19.306198 -19.306198 -0.13211255 -0.38154499 -0.37848041 0.36368774 -19.306198 0 1000600 -19.3062 -19.3062 0.084801498 0.14840907 0.10122033 0.0047750906 -19.3062 0 1000700 -19.3062 -19.3062 -0.016905029 -0.010770229 0.0045071214 -0.04445198 -19.3062 0 1000800 -19.3062 -19.3062 -0.008920212 0.0063297729 -0.025099135 -0.0079912743 -19.3062 0 1000900 -19.3062 -19.3062 -0.0048200824 -0.028574748 0.015308002 -0.0011935008 -19.3062 0 1001000 -19.3062 -19.3062 -0.0037497026 0.0052142527 -0.0051521458 -0.011311215 -19.3062 0 1001100 -19.3062 -19.3062 -0.0057040522 -0.01695208 -0.0071202648 0.0069601879 -19.3062 0 1001189 -19.3062 -19.3062 0.00041854022 -0.00058267638 -0.0008487559 0.0026870529 -19.3062 0 Loop time of 4.98098 on 1 procs for 780 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3060109464 -19.3061997154 -19.3061997154 Force two-norm initial, final = 0.101701 1.22811e-05 Force max component initial, final = 0.066227 1.12793e-05 Final line search alpha, max atom move = 1 1.12793e-05 Iterations, force evaluations = 780 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8025 | 4.8025 | 4.8025 | 0.0 | 96.42 Neigh | 0.023904 | 0.023904 | 0.023904 | 0.0 | 0.48 Comm | 0.039595 | 0.039595 | 0.039595 | 0.0 | 0.79 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.00 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.02 Other | | 0.1139 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43614 ave 43614 max 43614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43614 Ave neighs/atom = 375.983 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001189 -19.295355 -19.295355 12.66586 13.225158 -9.6404248 34.412848 -19.295355 0 1001200 -19.295923 -19.295923 -3.7886976 0.94351267 -16.586455 4.2768497 -19.295923 0 1001300 -19.296136 -19.296136 0.28674001 -0.1442123 1.12175 -0.11731771 -19.296136 0 1001400 -19.296147 -19.296147 0.020347753 0.26363087 0.31832512 -0.52091273 -19.296147 0 1001500 -19.296149 -19.296149 -0.066390632 -0.26675124 -0.061228483 0.12880783 -19.296149 0 1001600 -19.296149 -19.296149 0.0015456345 -0.0021214963 0.0024935149 0.0042648848 -19.296149 0 1001700 -19.296149 -19.296149 -0.001396222 -0.002599688 -0.00052978951 -0.0010591884 -19.296149 0 1001800 -19.296149 -19.296149 0.0008533419 0.0021126411 0.0033560263 -0.0029086417 -19.296149 0 1001900 -19.296149 -19.296149 -0.00027603266 -0.00028104695 0.00011206604 -0.00065911707 -19.296149 0 1001986 -19.296149 -19.296149 -0.00012471848 -0.00017469952 -0.00011214317 -8.7312745e-05 -19.296149 0 Loop time of 4.99137 on 1 procs for 797 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2953546126 -19.2961492069 -19.2961492069 Force two-norm initial, final = 0.162527 9.61696e-07 Force max component initial, final = 0.144483 7.33645e-07 Final line search alpha, max atom move = 1 7.33645e-07 Iterations, force evaluations = 797 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.778 | 4.778 | 4.778 | 0.0 | 95.72 Neigh | 0.05857 | 0.05857 | 0.05857 | 0.0 | 1.17 Comm | 0.041647 | 0.041647 | 0.041647 | 0.0 | 0.83 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.02 Other | | 0.112 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43590 ave 43590 max 43590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43590 Ave neighs/atom = 375.776 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001986 -19.280535 -19.280535 18.341337 11.043745 -7.0613194 51.041587 -19.280535 0 1002000 -19.281833 -19.281833 -1.2352683 -1.5931993 -1.1960193 -0.91658633 -19.281833 0 1002100 -19.282143 -19.282143 -0.12256708 0.51277399 -1.2012119 0.32073672 -19.282143 0 1002200 -19.282149 -19.282149 -0.0054103789 -0.036713993 0.004684846 0.015798011 -19.282149 0 1002300 -19.28215 -19.28215 -0.0056232892 0.019105901 -0.020712746 -0.015263023 -19.28215 0 1002400 -19.28215 -19.28215 0.00037727027 -0.0042823064 0.0078344897 -0.0024203724 -19.28215 0 1002500 -19.28215 -19.28215 0.00010248202 0.00017297196 -2.5287843e-05 0.00015976194 -19.28215 0 1002600 -19.28215 -19.28215 -1.9126128e-06 -6.1266085e-06 -2.7561948e-07 6.6438953e-07 -19.28215 0 1002660 -19.28215 -19.28215 4.8339359e-07 8.3471176e-07 5.6074462e-07 5.4724391e-08 -19.28215 0 Loop time of 4.42089 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2805352585 -19.2821496184 -19.2821496184 Force two-norm initial, final = 0.22522 6.31129e-09 Force max component initial, final = 0.21437 3.50745e-09 Final line search alpha, max atom move = 1 3.50745e-09 Iterations, force evaluations = 674 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.233 | 4.233 | 4.233 | 0.0 | 95.75 Neigh | 0.050895 | 0.050895 | 0.050895 | 0.0 | 1.15 Comm | 0.036759 | 0.036759 | 0.036759 | 0.0 | 0.83 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.02 Other | | 0.09931 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43566 ave 43566 max 43566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43566 Ave neighs/atom = 375.569 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002660 -19.263845 -19.263845 21.491585 7.9687318 -4.6900428 61.196065 -19.263845 0 1002700 -19.265914 -19.265914 -0.81402775 -9.4384189 4.101316 2.8950197 -19.265914 0 1002800 -19.26605 -19.26605 -0.39941446 0.026800414 0.2313326 -1.4563764 -19.26605 0 1002900 -19.266054 -19.266054 -0.079806217 -0.35868036 -0.034082716 0.15334442 -19.266054 0 1003000 -19.26606 -19.26606 -0.45699231 -0.085797031 -0.77730365 -0.50787626 -19.26606 0 1003100 -19.266061 -19.266061 -0.04595374 -0.069677247 -0.03885431 -0.029329664 -19.266061 0 1003200 -19.266061 -19.266061 -0.059781166 -0.099939042 -0.053100779 -0.026303678 -19.266061 0 1003300 -19.266061 -19.266061 -0.011382296 -0.0092880763 -0.017152021 -0.0077067909 -19.266061 0 1003400 -19.266061 -19.266061 0.0074437413 0.006072375 0.012665048 0.0035938012 -19.266061 0 1003500 -19.266061 -19.266061 -0.0051345852 -0.009460215 -0.0021712257 -0.0037723149 -19.266061 0 1003600 -19.266061 -19.266061 0.0037575163 0.00249787 0.002891551 0.005883128 -19.266061 0 1003700 -19.266061 -19.266061 -0.0013202608 -0.00071750055 -0.002574638 -0.00066864369 -19.266061 0 1003736 -19.266061 -19.266061 8.3044781e-05 7.112739e-05 0.00027924549 -0.00010123853 -19.266061 0 Loop time of 6.78741 on 1 procs for 1076 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2638451743 -19.2660608109 -19.2660608109 Force two-norm initial, final = 0.264745 1.86703e-06 Force max component initial, final = 0.257141 1.17409e-06 Final line search alpha, max atom move = 1 1.17409e-06 Iterations, force evaluations = 1076 2149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5224 | 6.5224 | 6.5224 | 0.0 | 96.10 Neigh | 0.05564 | 0.05564 | 0.05564 | 0.0 | 0.82 Comm | 0.0548 | 0.0548 | 0.0548 | 0.0 | 0.81 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.0011561 | 0.0011561 | 0.0011561 | 0.0 | 0.02 Other | | 0.1531 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43698 ave 43698 max 43698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43698 Ave neighs/atom = 376.707 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003736 -19.247135 -19.247135 22.83357 5.1532363 -2.7264579 66.073932 -19.247135 0 1003800 -19.249477 -19.249477 0.93191807 3.1660931 -0.21942786 -0.15091108 -19.249477 0 1003900 -19.249581 -19.249581 -0.3268375 0.10909169 -0.45476848 -0.63483571 -19.249581 0 1004000 -19.249582 -19.249582 0.24103636 0.20221273 0.31920921 0.20168713 -19.249582 0 1004100 -19.249582 -19.249582 -0.0001793909 0.011882953 -0.0077207966 -0.0047003289 -19.249582 0 1004200 -19.249582 -19.249582 0.00055948651 0.0099663269 -0.0093597374 0.00107187 -19.249582 0 1004300 -19.249582 -19.249582 0.0025729759 0.0027337857 -0.0082251206 0.013210263 -19.249582 0 1004400 -19.249582 -19.249582 0.0014028437 -0.0017633512 -0.0025218031 0.0084936856 -19.249582 0 1004500 -19.249582 -19.249582 -0.00055687171 -0.0002876529 0.0005249929 -0.0019079551 -19.249582 0 1004600 -19.249582 -19.249582 -0.00031844361 0.00022873393 -0.0013089265 0.00012486174 -19.249582 0 1004700 -19.249582 -19.249582 -8.5878607e-05 -0.00058601745 0.00030910052 1.9281115e-05 -19.249582 0 1004793 -19.249582 -19.249582 -3.3981363e-07 2.5076737e-06 -6.0794062e-06 2.5522916e-06 -19.249582 0 Loop time of 6.6332 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2471351007 -19.2495821541 -19.2495821541 Force two-norm initial, final = 0.28371 5.66339e-07 Force max component initial, final = 0.2778 1.53213e-07 Final line search alpha, max atom move = 0.5 7.66064e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.352 | 6.352 | 6.352 | 0.0 | 95.76 Neigh | 0.074357 | 0.074357 | 0.074357 | 0.0 | 1.12 Comm | 0.055215 | 0.055215 | 0.055215 | 0.0 | 0.83 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.00 Modify | 0.0011673 | 0.0011673 | 0.0011673 | 0.0 | 0.02 Other | | 0.1502 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43538 ave 43538 max 43538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43538 Ave neighs/atom = 375.328 Neighbor list builds = 77 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004793 -19.231534 -19.231534 21.505209 1.8081552 -1.6004651 64.307937 -19.231534 0 1004800 -19.233142 -19.233142 3.4589298 1.617153 1.0586681 7.7009682 -19.233142 0 1004900 -19.233831 -19.233831 0.3077883 0.38206323 0.40675447 0.13454722 -19.233831 0 1005000 -19.233838 -19.233838 0.070572493 0.14659071 0.13369387 -0.068567106 -19.233838 0 1005100 -19.233842 -19.233842 -0.12519476 -0.26816799 -0.39705498 0.28963868 -19.233842 0 1005200 -19.233843 -19.233843 -0.014279706 0.031705159 -0.035089874 -0.039454401 -19.233843 0 1005300 -19.233843 -19.233843 0.0027276976 -0.0064194185 0.0004281178 0.014174394 -19.233843 0 1005400 -19.233843 -19.233843 0.0089550006 0.0059471709 0.0066591808 0.01425865 -19.233843 0 1005500 -19.233843 -19.233843 -0.0020209622 -0.0033758031 -0.0012007269 -0.0014863567 -19.233843 0 1005600 -19.233843 -19.233843 5.0795959e-06 0.00071486653 -0.00041863055 -0.00028099719 -19.233843 0 1005700 -19.233843 -19.233843 -0.0013472475 -0.0021256271 3.4668761e-05 -0.0019507841 -19.233843 0 1005800 -19.233843 -19.233843 7.7723393e-05 -0.00014574592 5.2318142e-05 0.00032659796 -19.233843 0 1005900 -19.233843 -19.233843 -3.8427696e-05 -6.5792207e-05 -2.291588e-05 -2.6575001e-05 -19.233843 0 1005968 -19.233843 -19.233843 4.8431625e-06 4.8660021e-06 6.3199125e-06 3.343573e-06 -19.233843 0 Loop time of 7.39879 on 1 procs for 1175 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2315337317 -19.2338434828 -19.2338434828 Force two-norm initial, final = 0.2754 3.78709e-08 Force max component initial, final = 0.270548 2.66038e-08 Final line search alpha, max atom move = 1 2.66038e-08 Iterations, force evaluations = 1175 2347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1006 | 7.1006 | 7.1006 | 0.0 | 95.97 Neigh | 0.065684 | 0.065684 | 0.065684 | 0.0 | 0.89 Comm | 0.061225 | 0.061225 | 0.061225 | 0.0 | 0.83 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.0012681 | 0.0012681 | 0.0012681 | 0.0 | 0.02 Other | | 0.1697 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 72 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005968 -19.217488 -19.217488 19.778713 -0.17133328 -0.71120991 60.218682 -19.217488 0 1006000 -19.21929 -19.21929 -0.72453603 5.2646783 -8.4691212 1.0308349 -19.21929 0 1006100 -19.219486 -19.219486 0.096693298 0.020862753 0.0057550082 0.26346213 -19.219486 0 1006200 -19.219489 -19.219489 -0.11491481 -0.13970009 -0.12054095 -0.084503408 -19.219489 0 1006300 -19.219489 -19.219489 -0.048215432 0.017249234 -0.042011069 -0.11988446 -19.219489 0 1006400 -19.21949 -19.21949 0.0072401451 -0.010984025 0.051059506 -0.018355046 -19.21949 0 1006500 -19.21949 -19.21949 0.0019742456 0.00040724949 0.0058333497 -0.00031786222 -19.21949 0 1006600 -19.21949 -19.21949 0.013711099 0.0011017011 0.014412274 0.025619321 -19.21949 0 1006700 -19.21949 -19.21949 1.3516323e-05 0.00012131466 -5.8129696e-06 -7.4952721e-05 -19.21949 0 1006800 -19.21949 -19.21949 0.0011610596 0.0011341008 0.00089402155 0.0014550565 -19.21949 0 1006833 -19.21949 -19.21949 -0.00017757595 -0.00010641062 -0.00013347176 -0.00029284547 -19.21949 0 Loop time of 5.39629 on 1 procs for 865 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2174879749 -19.2194895856 -19.2194895856 Force two-norm initial, final = 0.257746 1.71875e-06 Force max component initial, final = 0.253505 1.23276e-06 Final line search alpha, max atom move = 1 1.23276e-06 Iterations, force evaluations = 865 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1718 | 5.1718 | 5.1718 | 0.0 | 95.84 Neigh | 0.054431 | 0.054431 | 0.054431 | 0.0 | 1.01 Comm | 0.045103 | 0.045103 | 0.045103 | 0.0 | 0.84 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.02 Other | | 0.1238 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 58 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006833 -19.205188 -19.205188 17.825012 -0.96401523 -0.31478729 54.753839 -19.205188 0 1006900 -19.206782 -19.206782 2.0149263 1.0971208 -0.080230221 5.0278883 -19.206782 0 1007000 -19.206823 -19.206823 0.012597459 0.009977796 0.012573534 0.015241046 -19.206823 0 1007100 -19.206823 -19.206823 -0.0045842391 -0.012326423 0.02209212 -0.023518413 -19.206823 0 1007200 -19.206823 -19.206823 -0.015394189 -0.021149266 -0.017705907 -0.0073273929 -19.206823 0 1007300 -19.206823 -19.206823 0.00053283013 0.0030371233 0.0012920501 -0.002730683 -19.206823 0 1007400 -19.206823 -19.206823 0.00088498071 0.0013933681 0.00077472725 0.00048684678 -19.206823 0 1007500 -19.206823 -19.206823 2.4093302e-06 1.3498789e-05 -8.0217831e-06 1.7509847e-06 -19.206823 0 1007600 -19.206823 -19.206823 -1.1390234e-06 -2.7108273e-06 -1.3427383e-06 6.3649539e-07 -19.206823 0 1007602 -19.206823 -19.206823 1.4832312e-06 3.6876423e-06 9.5687935e-07 -1.9482818e-07 -19.206823 0 Loop time of 4.81704 on 1 procs for 769 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2051878571 -19.2068233811 -19.2068233811 Force two-norm initial, final = 0.234347 1.61559e-08 Force max component initial, final = 0.23064 1.55437e-08 Final line search alpha, max atom move = 1 1.55437e-08 Iterations, force evaluations = 769 1535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6173 | 4.6173 | 4.6173 | 0.0 | 95.85 Neigh | 0.047622 | 0.047622 | 0.047622 | 0.0 | 0.99 Comm | 0.040411 | 0.040411 | 0.040411 | 0.0 | 0.84 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.00 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.02 Other | | 0.1107 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 55 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007602 -19.207306 -19.207306 -0.60463663 -0.14287693 0.2226172 -1.8936502 -19.207306 0 1007700 -19.207309 -19.207309 -0.0089988019 0.0027054513 -0.028830761 -0.00087109554 -19.207309 0 1007800 -19.207309 -19.207309 -0.00031124846 0.00062496212 -0.00064183347 -0.00091687404 -19.207309 0 1007900 -19.207309 -19.207309 0.00033023582 0.0011906031 6.3408603e-05 -0.00026330427 -19.207309 0 1008000 -19.207309 -19.207309 9.060375e-07 8.8116885e-06 -2.2514886e-06 -3.8420874e-06 -19.207309 0 1008095 -19.207309 -19.207309 -3.1998222e-08 -3.6310246e-08 -2.5142337e-08 -3.4542084e-08 -19.207309 0 Loop time of 3.11282 on 1 procs for 493 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2073063871 -19.2073086629 -19.2073086629 Force two-norm initial, final = 0.00818218 3.20857e-10 Force max component initial, final = 0.00798124 1.53035e-10 Final line search alpha, max atom move = 1 1.53035e-10 Iterations, force evaluations = 493 983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0151 | 3.0151 | 3.0151 | 0.0 | 96.86 Neigh | 0.0015719 | 0.0015719 | 0.0015719 | 0.0 | 0.05 Comm | 0.023913 | 0.023913 | 0.023913 | 0.0 | 0.77 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.00 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.02 Other | | 0.07158 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008095 -19.195142 -19.195142 15.351692 -1.7272289 -0.046100882 47.828406 -19.195142 0 1008100 -19.195782 -19.195782 -56.179962 -71.199676 -73.763472 -23.57674 -19.195782 0 1008200 -19.196383 -19.196383 -1.0613764 -1.9059581 -3.1853192 1.907148 -19.196383 0 1008300 -19.196396 -19.196396 -0.051909089 -0.017171081 -0.10858472 -0.029971469 -19.196396 0 1008400 -19.196396 -19.196396 0.011193896 -0.0026304458 0.011295245 0.024916889 -19.196396 0 1008488 -19.196396 -19.196396 -7.389367e-05 0.0006169931 -0.00085429852 1.562441e-05 -19.196396 0 Loop time of 2.61311 on 1 procs for 393 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1951419686 -19.1963960752 -19.1963960752 Force two-norm initial, final = 0.204834 4.46969e-06 Force max component initial, final = 0.20158 3.60221e-06 Final line search alpha, max atom move = 1 3.60221e-06 Iterations, force evaluations = 393 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4686 | 2.4686 | 2.4686 | 0.0 | 94.47 Neigh | 0.061472 | 0.061472 | 0.061472 | 0.0 | 2.35 Comm | 0.023663 | 0.023663 | 0.023663 | 0.0 | 0.91 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.02 Other | | 0.05886 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008488 -19.186273 -19.186273 12.841957 -2.2113514 0.084309532 40.652912 -19.186273 0 1008500 -19.187003 -19.187003 -7.9824408 -7.6385541 -8.6456642 -7.6631041 -19.187003 0 1008600 -19.187188 -19.187188 0.0099651962 0.56626714 -0.6992333 0.16286175 -19.187188 0 1008700 -19.187191 -19.187191 0.049287663 0.045697993 0.044519034 0.057645961 -19.187191 0 1008800 -19.187191 -19.187191 -0.0053088732 -0.010624216 -0.013901541 0.008599137 -19.187191 0 1008900 -19.187191 -19.187191 -0.00017891279 -0.00023620241 -4.2437354e-05 -0.00025809859 -19.187191 0 1009000 -19.187191 -19.187191 0.00026803416 0.00028566396 0.00025590082 0.00026253771 -19.187191 0 1009100 -19.187191 -19.187191 -3.2855264e-06 -3.5623076e-06 -4.0514779e-06 -2.2427936e-06 -19.187191 0 1009193 -19.187191 -19.187191 2.7123292e-09 -3.0653878e-08 1.2653042e-08 2.6137823e-08 -19.187191 0 Loop time of 4.42772 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1862734346 -19.1871906899 -19.1871906899 Force two-norm initial, final = 0.174282 2.27173e-10 Force max component initial, final = 0.171426 1.29326e-10 Final line search alpha, max atom move = 0.5 6.4663e-11 Iterations, force evaluations = 705 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2568 | 4.2568 | 4.2568 | 0.0 | 96.14 Neigh | 0.033895 | 0.033895 | 0.033895 | 0.0 | 0.77 Comm | 0.03587 | 0.03587 | 0.03587 | 0.0 | 0.81 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.02 Other | | 0.1002 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009193 -19.178979 -19.178979 10.424722 -2.4005138 0.050506851 33.624173 -19.178979 0 1009200 -19.17941 -19.17941 1.5101559 0.13852613 -0.29481135 4.6867528 -19.17941 0 1009300 -19.179613 -19.179613 -0.68653005 -1.1557511 -0.76869141 -0.13514762 -19.179613 0 1009400 -19.179615 -19.179615 -0.061509348 -0.04636071 -0.085380472 -0.052786863 -19.179615 0 1009500 -19.179615 -19.179615 -3.2692253e-05 4.7258862e-06 -0.00028543439 0.00018263174 -19.179615 0 1009600 -19.179615 -19.179615 -0.00013988402 -0.00015724065 -0.00013948566 -0.00012292575 -19.179615 0 1009642 -19.179615 -19.179615 4.0844279e-06 -2.6722851e-05 2.2343104e-05 1.663303e-05 -19.179615 0 Loop time of 2.74317 on 1 procs for 449 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1789790931 -19.1796153591 -19.1796153591 Force two-norm initial, final = 0.14432 1.79131e-07 Force max component initial, final = 0.14185 1.12783e-07 Final line search alpha, max atom move = 1 1.12783e-07 Iterations, force evaluations = 449 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6268 | 2.6268 | 2.6268 | 0.0 | 95.76 Neigh | 0.029868 | 0.029868 | 0.029868 | 0.0 | 1.09 Comm | 0.023159 | 0.023159 | 0.023159 | 0.0 | 0.84 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.00 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.02 Other | | 0.06266 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009642 -19.173179 -19.173179 8.1971993 -2.3142003 0.11490417 26.790894 -19.173179 0 1009700 -19.173578 -19.173578 0.81051703 0.078223666 0.2616901 2.0916373 -19.173578 0 1009800 -19.173586 -19.173586 0.063002029 -0.55369718 0.24208061 0.50062266 -19.173586 0 1009900 -19.173588 -19.173588 0.044446506 0.11204411 0.018416457 0.0028789546 -19.173588 0 1010000 -19.173588 -19.173588 0.025202429 0.045095889 0.0034145856 0.027096813 -19.173588 0 1010100 -19.173588 -19.173588 0.0020894447 -0.012806183 0.023188975 -0.004114458 -19.173588 0 1010200 -19.173588 -19.173588 0.0055300493 0.011618292 9.7430762e-05 0.0048744247 -19.173588 0 1010300 -19.173588 -19.173588 0.0056654729 0.0028652354 0.0068693658 0.0072618174 -19.173588 0 1010400 -19.173588 -19.173588 -0.0014306467 -0.000756854 -0.0019440893 -0.0015909969 -19.173588 0 1010500 -19.173588 -19.173588 -0.0033707902 -0.0042648897 -0.0018845743 -0.0039629067 -19.173588 0 1010510 -19.173588 -19.173588 0.0015553269 0.002728994 0.00035503192 0.0015819549 -19.173588 0 Loop time of 5.4706 on 1 procs for 868 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1731791558 -19.1735884896 -19.1735884896 Force two-norm initial, final = 0.115142 1.36003e-05 Force max component initial, final = 0.113066 1.15211e-05 Final line search alpha, max atom move = 1 1.15211e-05 Iterations, force evaluations = 868 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2798 | 5.2798 | 5.2798 | 0.0 | 96.51 Neigh | 0.021668 | 0.021668 | 0.021668 | 0.0 | 0.40 Comm | 0.04297 | 0.04297 | 0.04297 | 0.0 | 0.79 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.00 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.02 Other | | 0.125 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010510 -19.168786 -19.168786 6.3207178 -1.596993 0.18649142 20.372655 -19.168786 0 1010600 -19.169023 -19.169023 0.062133845 0.02630897 0.15491604 0.0051765276 -19.169023 0 1010700 -19.169025 -19.169025 -0.023210374 -0.0094111644 -0.056056771 -0.0041631872 -19.169025 0 1010800 -19.169025 -19.169025 -0.0054527732 -0.0086102797 0.0044800358 -0.012228076 -19.169025 0 1010900 -19.169025 -19.169025 0.00059280794 0.0013292206 0.0012792538 -0.00083005056 -19.169025 0 1011000 -19.169025 -19.169025 0.0011852397 0.0017910253 0.00058088352 0.0011838102 -19.169025 0 1011100 -19.169025 -19.169025 0.00058610169 7.7136115e-05 0.00087964514 0.00080152382 -19.169025 0 1011200 -19.169025 -19.169025 1.6063071e-05 -0.00029097836 0.00020936777 0.0001297998 -19.169025 0 1011216 -19.169025 -19.169025 -5.7619405e-09 7.0234284e-08 2.0606009e-09 -8.9580706e-08 -19.169025 0 Loop time of 4.35065 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1687858137 -19.1690249982 -19.1690249982 Force two-norm initial, final = 0.0875054 2.21726e-08 Force max component initial, final = 0.086005 4.63183e-09 Final line search alpha, max atom move = 0.5 2.31592e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1981 | 4.1981 | 4.1981 | 0.0 | 96.49 Neigh | 0.01822 | 0.01822 | 0.01822 | 0.0 | 0.42 Comm | 0.034336 | 0.034336 | 0.034336 | 0.0 | 0.79 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.00 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.02 Other | | 0.09907 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011216 -19.165736 -19.165736 4.2533949 -1.2322262 0.071253006 13.921158 -19.165736 0 1011300 -19.165849 -19.165849 0.0089140434 -0.03294517 -0.00027347531 0.059960776 -19.165849 0 1011400 -19.165851 -19.165851 0.051714663 0.15238995 -0.059050056 0.061804097 -19.165851 0 1011500 -19.165851 -19.165851 0.0062678114 0.0080885922 -0.0050089031 0.015723745 -19.165851 0 1011600 -19.165852 -19.165852 0.0042688592 0.0044301378 0.0048364483 0.0035399917 -19.165852 0 1011700 -19.165852 -19.165852 0.0016109135 0.00071403784 -0.00021950641 0.004338209 -19.165852 0 1011800 -19.165852 -19.165852 6.2757983e-06 0.00013504817 5.0537142e-05 -0.00016675791 -19.165852 0 1011900 -19.165852 -19.165852 -5.4580439e-06 -8.5826046e-06 -9.2079847e-06 1.4164576e-06 -19.165852 0 1011907 -19.165852 -19.165852 -2.1613798e-05 -4.5567084e-05 -5.1488534e-05 3.2214223e-05 -19.165852 0 Loop time of 4.3068 on 1 procs for 691 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1657363647 -19.1658515125 -19.1658515125 Force two-norm initial, final = 0.0598643 3.21344e-07 Force max component initial, final = 0.0587836 2.17448e-07 Final line search alpha, max atom move = 1 2.17448e-07 Iterations, force evaluations = 691 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1636 | 4.1636 | 4.1636 | 0.0 | 96.68 Neigh | 0.0095186 | 0.0095186 | 0.0095186 | 0.0 | 0.22 Comm | 0.034118 | 0.034118 | 0.034118 | 0.0 | 0.79 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.02 Other | | 0.0986 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011907 -19.163995 -19.163995 2.3498092 -0.85654485 0.038123864 7.8678487 -19.163995 0 1012000 -19.164033 -19.164033 0.030639505 -0.20561419 0.0064058357 0.29112687 -19.164033 0 1012100 -19.164033 -19.164033 -0.0012029451 0.002742778 -0.001204117 -0.0051474964 -19.164033 0 1012200 -19.164033 -19.164033 -0.0001845826 0.00094917475 -0.00052844287 -0.00097447966 -19.164033 0 1012300 -19.164033 -19.164033 -4.0603872e-06 7.0077191e-05 -6.8818574e-05 -1.3439778e-05 -19.164033 0 1012400 -19.164033 -19.164033 6.1281037e-05 0.00010544374 -7.6806141e-06 8.607998e-05 -19.164033 0 1012500 -19.164033 -19.164033 -8.0313322e-06 4.8466143e-06 -2.5690809e-05 -3.2498017e-06 -19.164033 0 1012600 -19.164033 -19.164033 -4.217041e-07 2.3125159e-06 -2.9374816e-06 -6.4014651e-07 -19.164033 0 1012612 -19.164033 -19.164033 -1.5006636e-07 -4.0651812e-07 9.4332055e-07 -9.870015e-07 -19.164033 0 Loop time of 4.47945 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1639953612 -19.1640331997 -19.1640331997 Force two-norm initial, final = 0.0339088 7.50816e-09 Force max component initial, final = 0.0332283 4.16842e-09 Final line search alpha, max atom move = 0.5 2.08421e-09 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3334 | 4.3334 | 4.3334 | 0.0 | 96.74 Neigh | 0.006691 | 0.006691 | 0.006691 | 0.0 | 0.15 Comm | 0.035055 | 0.035055 | 0.035055 | 0.0 | 0.78 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.02 Other | | 0.1033 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012612 -19.163532 -19.163532 0.67136661 0.03264426 -0.21697863 2.1984342 -19.163532 0 1012700 -19.163535 -19.163535 0.011675658 -0.0062678915 0.0071379493 0.034156916 -19.163535 0 1012800 -19.163535 -19.163535 0.0005552889 -0.0034809577 0.0013510083 0.0037958161 -19.163535 0 1012900 -19.163535 -19.163535 0.00011375612 0.00049292556 0.00023714363 -0.00038880083 -19.163535 0 1013000 -19.163535 -19.163535 -1.1630318e-05 0.00011168217 -9.4245455e-05 -5.2327665e-05 -19.163535 0 1013006 -19.163535 -19.163535 -5.1515522e-05 1.1537374e-05 -0.0001422386 -2.3845338e-05 -19.163535 0 Loop time of 2.47597 on 1 procs for 394 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1635318347 -19.1635347653 -19.1635347653 Force two-norm initial, final = 0.00946173 8.43428e-07 Force max component initial, final = 0.00928554 6.00792e-07 Final line search alpha, max atom move = 0.5 3.00396e-07 Iterations, force evaluations = 394 787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3948 | 2.3948 | 2.3948 | 0.0 | 96.72 Neigh | 0.0043201 | 0.0043201 | 0.0043201 | 0.0 | 0.17 Comm | 0.019313 | 0.019313 | 0.019313 | 0.0 | 0.78 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.01 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.02 Other | | 0.05682 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013006 -19.16433 -19.16433 -1.0611179 0.29931579 -0.017199171 -3.4654704 -19.16433 0 1013100 -19.164337 -19.164337 -0.0017934377 -0.013257559 -0.0012049715 0.0090822174 -19.164337 0 1013200 -19.164337 -19.164337 -0.00075786466 -0.00084665522 -0.0013942231 -3.2715638e-05 -19.164337 0 1013300 -19.164337 -19.164337 -3.1075371e-06 -1.4882821e-05 2.4720837e-05 -1.9160627e-05 -19.164337 0 1013361 -19.164337 -19.164337 -1.7857362e-09 -9.697356e-09 4.467411e-08 -4.0333962e-08 -19.164337 0 Loop time of 2.15838 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1643297894 -19.1643371956 -19.1643371956 Force two-norm initial, final = 0.0148969 9.40642e-09 Force max component initial, final = 0.0146375 2.04082e-09 Final line search alpha, max atom move = 0.5 1.02041e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0847 | 2.0847 | 2.0847 | 0.0 | 96.58 Neigh | 0.0059979 | 0.0059979 | 0.0059979 | 0.0 | 0.28 Comm | 0.017363 | 0.017363 | 0.017363 | 0.0 | 0.80 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.02 Other | | 0.04987 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013361 -19.166403 -19.166403 -2.759578 0.77328072 -0.16177801 -8.8902368 -19.166403 0 1013400 -19.16645 -19.16645 0.085493109 0.11263152 0.057829504 0.086018307 -19.16645 0 1013500 -19.166453 -19.166453 -0.068844018 -0.15989597 -0.044914864 -0.0017212216 -19.166453 0 1013600 -19.166453 -19.166453 -0.029574676 -0.039418144 0.0120302 -0.061336084 -19.166453 0 1013700 -19.166453 -19.166453 -0.027773182 -0.074706439 -0.0011788176 -0.007434289 -19.166453 0 1013800 -19.166453 -19.166453 -0.0038939252 -0.0070899075 -0.0053636978 0.00077182977 -19.166453 0 1013900 -19.166453 -19.166453 0.0035523062 0.0039033213 -0.0006035636 0.0073571608 -19.166453 0 1014000 -19.166453 -19.166453 0.00011910259 0.0001771037 0.0001110428 6.9161285e-05 -19.166453 0 1014016 -19.166453 -19.166453 -0.00037098001 -0.00053249087 -3.9732817e-05 -0.00054071634 -19.166453 0 Loop time of 4.14694 on 1 procs for 655 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1664027509 -19.1664533507 -19.1664533507 Force two-norm initial, final = 0.0382362 3.21463e-06 Force max component initial, final = 0.0375491 2.28378e-06 Final line search alpha, max atom move = 1 2.28378e-06 Iterations, force evaluations = 655 1309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0021 | 4.0021 | 4.0021 | 0.0 | 96.51 Neigh | 0.016408 | 0.016408 | 0.016408 | 0.0 | 0.40 Comm | 0.032513 | 0.032513 | 0.032513 | 0.0 | 0.78 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.00 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.02 Other | | 0.09496 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014016 -19.169801 -19.169801 -4.3382014 1.2266082 0.024159091 -14.265372 -19.169801 0 1014100 -19.169933 -19.169933 0.0026545562 0.0089293715 0.045002379 -0.045968082 -19.169933 0 1014200 -19.169933 -19.169933 -0.016351262 -0.0055219204 -0.0071701401 -0.036361725 -19.169933 0 1014300 -19.169933 -19.169933 0.016533189 0.045888654 -0.031137205 0.034848118 -19.169933 0 1014400 -19.169933 -19.169933 -0.0045519826 -0.0049088922 -0.003693396 -0.0050536595 -19.169933 0 1014500 -19.169933 -19.169933 0.00027442233 0.00035481427 0.00034540684 0.00012304587 -19.169933 0 1014600 -19.169933 -19.169933 2.3046098e-05 5.1318168e-07 1.8887372e-05 4.9737742e-05 -19.169933 0 1014700 -19.169933 -19.169933 -4.9670383e-06 -3.0685142e-06 -7.3044375e-06 -4.5281631e-06 -19.169933 0 1014722 -19.169933 -19.169933 5.6073695e-10 7.2737258e-10 -4.4925087e-09 5.447347e-09 -19.169933 0 Loop time of 4.37444 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.169801073 -19.1699334576 -19.1699334576 Force two-norm initial, final = 0.0613336 2.62544e-09 Force max component initial, final = 0.0602449 5.50017e-10 Final line search alpha, max atom move = 0.5 2.75009e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2202 | 4.2202 | 4.2202 | 0.0 | 96.47 Neigh | 0.018929 | 0.018929 | 0.018929 | 0.0 | 0.43 Comm | 0.034779 | 0.034779 | 0.034779 | 0.0 | 0.80 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.00 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.02 Other | | 0.09957 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014722 -19.174563 -19.174563 -6.2432019 1.4517984 -0.33235244 -19.849052 -19.174563 0 1014800 -19.174814 -19.174814 -0.4060717 -0.38295003 -0.55605265 -0.27921242 -19.174814 0 1014900 -19.174819 -19.174819 0.064270603 0.10933737 0.16594804 -0.0824736 -19.174819 0 1015000 -19.17482 -19.17482 0.062222645 0.060479525 0.073781802 0.052406608 -19.17482 0 1015100 -19.17482 -19.17482 0.0019408812 -0.010271598 0.017023579 -0.00092933692 -19.17482 0 1015200 -19.17482 -19.17482 0.0026202653 -0.0066861938 0.0020947295 0.01245226 -19.17482 0 1015300 -19.17482 -19.17482 0.0006927157 0.0026965399 -0.00032828151 -0.00029011125 -19.17482 0 1015400 -19.17482 -19.17482 0.0014863607 0.004015328 -0.0020622589 0.0025060129 -19.17482 0 1015500 -19.17482 -19.17482 -0.00052579715 0.00023052416 -0.0014625391 -0.00034537654 -19.17482 0 1015600 -19.17482 -19.17482 5.1031489e-06 4.1253127e-05 -5.3140349e-05 2.7196668e-05 -19.17482 0 1015672 -19.17482 -19.17482 -0.00024482877 -0.00014842423 -0.00012088693 -0.00046517516 -19.17482 0 Loop time of 5.91643 on 1 procs for 950 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1745628829 -19.174820102 -19.174820102 Force two-norm initial, final = 0.0852336 2.1261e-06 Force max component initial, final = 0.0838105 1.96413e-06 Final line search alpha, max atom move = 1 1.96413e-06 Iterations, force evaluations = 950 1899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6997 | 5.6997 | 5.6997 | 0.0 | 96.34 Neigh | 0.033119 | 0.033119 | 0.033119 | 0.0 | 0.56 Comm | 0.047343 | 0.047343 | 0.047343 | 0.0 | 0.80 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.0010777 | 0.0010777 | 0.0010777 | 0.0 | 0.02 Other | | 0.1349 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015672 -19.180765 -19.180765 -7.7530071 1.8499542 -0.072599458 -25.036376 -19.180765 0 1015700 -19.181139 -19.181139 -0.78938967 3.2821669 -0.4687435 -5.1815924 -19.181139 0 1015800 -19.181184 -19.181184 0.046002768 0.45616853 -0.39756005 0.079399827 -19.181184 0 1015900 -19.181184 -19.181184 -0.02495084 0.0028774632 -0.045552876 -0.032177108 -19.181184 0 1016000 -19.181184 -19.181184 0.013658529 0.069423858 0.025506196 -0.053954467 -19.181184 0 1016100 -19.181184 -19.181184 -0.0012776063 -0.0019970872 -0.0016728312 -0.00016290052 -19.181184 0 1016200 -19.181184 -19.181184 -6.27506e-05 1.5813893e-05 0.00049874154 -0.00070280723 -19.181184 0 1016283 -19.181184 -19.181184 -0.00013428675 -0.00011570035 -0.00011446829 -0.00017269159 -19.181184 0 Loop time of 3.83289 on 1 procs for 611 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1807646054 -19.1811844426 -19.1811844426 Force two-norm initial, final = 0.107501 1.05795e-06 Force max component initial, final = 0.105686 7.28979e-07 Final line search alpha, max atom move = 1 7.28979e-07 Iterations, force evaluations = 611 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6715 | 3.6715 | 3.6715 | 0.0 | 95.79 Neigh | 0.041903 | 0.041903 | 0.041903 | 0.0 | 1.09 Comm | 0.031809 | 0.031809 | 0.031809 | 0.0 | 0.83 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.02 Other | | 0.08685 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016283 -19.188487 -19.188487 -9.5016767 1.8586707 -0.060852216 -30.302848 -19.188487 0 1016300 -19.188993 -19.188993 -0.30718787 -0.26419007 -1.6603576 1.0029841 -19.188993 0 1016400 -19.189096 -19.189096 -1.0144222 -0.47173463 -1.6151095 -0.95642251 -19.189096 0 1016500 -19.189114 -19.189114 -0.18629473 -0.080836611 -0.35752739 -0.1205202 -19.189114 0 1016600 -19.189115 -19.189115 -0.033807836 -0.039052034 -0.042398971 -0.019972503 -19.189115 0 1016700 -19.189115 -19.189115 0.012032705 -0.0009086124 0.025880671 0.011126057 -19.189115 0 1016800 -19.189115 -19.189115 0.017472654 0.015427652 0.019539942 0.017450367 -19.189115 0 1016900 -19.189115 -19.189115 0.0048852354 0.0098411709 -0.00041506575 0.0052296011 -19.189115 0 1017000 -19.189115 -19.189115 -0.00088323339 -0.00092295519 -0.00098354187 -0.00074320311 -19.189115 0 1017092 -19.189115 -19.189115 0.00022203553 0.00020727648 0.00063149763 -0.00017266751 -19.189115 0 Loop time of 5.05529 on 1 procs for 809 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1884871724 -19.1891147608 -19.1891147608 Force two-norm initial, final = 0.129989 3.08912e-06 Force max component initial, final = 0.127876 2.66394e-06 Final line search alpha, max atom move = 1 2.66394e-06 Iterations, force evaluations = 809 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.832 | 4.832 | 4.832 | 0.0 | 95.58 Neigh | 0.06335 | 0.06335 | 0.06335 | 0.0 | 1.25 Comm | 0.0431 | 0.0431 | 0.0431 | 0.0 | 0.85 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.01 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.02 Other | | 0.1156 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017092 -19.197821 -19.197821 -11.185812 1.8229023 -0.019737915 -35.360601 -19.197821 0 1017100 -19.1984 -19.1984 2.1971259 -3.4513496 0.75120621 9.2915212 -19.1984 0 1017200 -19.198693 -19.198693 -0.1809314 -0.30714808 -0.67681226 0.44116614 -19.198693 0 1017300 -19.198696 -19.198696 0.026473951 0.060712677 -0.17566124 0.19437041 -19.198696 0 1017400 -19.198696 -19.198696 0.00032756438 0.00098150478 0.0013601136 -0.0013589252 -19.198696 0 1017500 -19.198696 -19.198696 0.0010913154 4.3341169e-05 0.0015261987 0.0017044064 -19.198696 0 1017508 -19.198696 -19.198696 -0.00012364728 -5.2927018e-06 -0.00048608483 0.0001204357 -19.198696 0 Loop time of 2.67136 on 1 procs for 416 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1978207063 -19.1986963558 -19.1986963558 Force two-norm initial, final = 0.151591 2.17058e-06 Force max component initial, final = 0.14916 2.0496e-06 Final line search alpha, max atom move = 1 2.0496e-06 Iterations, force evaluations = 416 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.541 | 2.541 | 2.541 | 0.0 | 95.12 Neigh | 0.045487 | 0.045487 | 0.045487 | 0.0 | 1.70 Comm | 0.023708 | 0.023708 | 0.023708 | 0.0 | 0.89 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.02 Other | | 0.06055 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017508 -19.208832 -19.208832 -12.963257 1.353321 0.031012252 -40.274104 -19.208832 0 1017600 -19.209951 -19.209951 0.97048747 1.5172862 0.93909132 0.45508485 -19.209951 0 1017700 -19.209994 -19.209994 0.033317198 0.030273401 0.024410827 0.045267365 -19.209994 0 1017800 -19.209994 -19.209994 0.046655927 -0.037920188 0.033697834 0.14419013 -19.209994 0 1017900 -19.209994 -19.209994 -0.051857153 -0.085821235 -0.047376384 -0.022373841 -19.209994 0 1018000 -19.209994 -19.209994 -0.046845489 -0.0085336826 -0.045580781 -0.086422005 -19.209994 0 1018100 -19.209994 -19.209994 -0.0016453408 -0.0044075406 -0.01094748 0.010418998 -19.209994 0 1018200 -19.209994 -19.209994 0.0020157459 -0.0044735447 0.0027491321 0.0077716504 -19.209994 0 1018300 -19.209994 -19.209994 0.00019122445 0.00034916006 0.00020172943 2.2783851e-05 -19.209994 0 1018400 -19.209994 -19.209994 -8.551552e-06 -7.6770587e-06 -1.5140416e-05 -2.8371813e-06 -19.209994 0 1018496 -19.209994 -19.209994 -4.6822172e-08 3.3141443e-08 4.2251878e-08 -2.1585984e-07 -19.209994 0 Loop time of 6.26554 on 1 procs for 988 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2088320521 -19.2099940531 -19.2099940531 Force two-norm initial, final = 0.172501 9.93804e-10 Force max component initial, final = 0.169809 9.10145e-10 Final line search alpha, max atom move = 1 9.10145e-10 Iterations, force evaluations = 988 1973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0147 | 6.0147 | 6.0147 | 0.0 | 96.00 Neigh | 0.053406 | 0.053406 | 0.053406 | 0.0 | 0.85 Comm | 0.052035 | 0.052035 | 0.052035 | 0.0 | 0.83 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.02 Other | | 0.1441 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018496 -19.221547 -19.221547 -14.738637 0.60414754 0.25653764 -45.076597 -19.221547 0 1018500 -19.221995 -19.221995 3.7522546 26.428962 33.95232 -49.124518 -19.221995 0 1018600 -19.223013 -19.223013 -0.31225518 -0.85735121 1.0057428 -1.0851571 -19.223013 0 1018700 -19.223018 -19.223018 0.017719191 -0.38978264 -0.10526729 0.5482075 -19.223018 0 1018800 -19.22302 -19.22302 0.21290092 0.52317743 0.058028647 0.057496696 -19.22302 0 1018900 -19.223021 -19.223021 -0.014424132 -0.013477153 -0.013602099 -0.016193145 -19.223021 0 1019000 -19.223021 -19.223021 -0.0031519618 0.0016400572 0.0041665653 -0.015262508 -19.223021 0 1019100 -19.223021 -19.223021 -0.001133185 -0.0013379649 -0.0016966912 -0.0003648988 -19.223021 0 1019200 -19.223021 -19.223021 -3.292534e-06 0.00034146879 7.7934923e-05 -0.00042928132 -19.223021 0 1019300 -19.223021 -19.223021 -2.2425479e-05 -2.0245193e-05 1.3250173e-05 -6.0281418e-05 -19.223021 0 1019400 -19.223021 -19.223021 -8.051111e-07 -1.5995298e-06 5.9321336e-09 -8.2173564e-07 -19.223021 0 1019476 -19.223021 -19.223021 -8.7066109e-07 -5.9025123e-07 -5.6170259e-07 -1.4600294e-06 -19.223021 0 Loop time of 6.12454 on 1 procs for 980 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2215474669 -19.2230210198 -19.2230210198 Force two-norm initial, final = 0.192915 7.04869e-09 Force max component initial, final = 0.189958 6.15289e-09 Final line search alpha, max atom move = 1 6.15289e-09 Iterations, force evaluations = 980 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8698 | 5.8698 | 5.8698 | 0.0 | 95.84 Neigh | 0.061339 | 0.061339 | 0.061339 | 0.0 | 1.00 Comm | 0.05157 | 0.05157 | 0.05157 | 0.0 | 0.84 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0010707 | 0.0010707 | 0.0010707 | 0.0 | 0.02 Other | | 0.1405 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 67 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019476 -19.23589 -19.23589 -16.100752 -0.52273589 0.58684248 -48.366364 -19.23589 0 1019500 -19.237429 -19.237429 -1.7776542 -1.1489239 -6.2747411 2.0907024 -19.237429 0 1019600 -19.23764 -19.23764 -0.85742645 3.3156408 -3.1196578 -2.7682623 -19.23764 0 1019700 -19.237648 -19.237648 -0.0029740716 -0.060545727 0.010259561 0.041363952 -19.237648 0 1019800 -19.237648 -19.237648 -0.025531159 -0.076682203 -0.035152523 0.03524125 -19.237648 0 1019900 -19.237648 -19.237648 0.0049545975 -0.0045974685 0.035962492 -0.016501231 -19.237648 0 1020000 -19.237648 -19.237648 -0.023487846 -0.035428549 -0.0097904333 -0.025244554 -19.237648 0 1020100 -19.237648 -19.237648 -0.00087772907 -0.017283084 -0.0033939327 0.018043829 -19.237648 0 1020200 -19.237648 -19.237648 0.00069971785 -0.0078558397 0.0051394484 0.0048155448 -19.237648 0 1020300 -19.237648 -19.237648 0.0027162638 0.0071649591 0.0007000556 0.00028377686 -19.237648 0 1020400 -19.237648 -19.237648 0.0036576178 -0.0014475027 0.0065298661 0.0058904899 -19.237648 0 1020500 -19.237648 -19.237648 0.00034738436 0.0020964479 6.4133637e-05 -0.0011184285 -19.237648 0 1020600 -19.237648 -19.237648 -0.0010136335 -0.0010844305 -0.0012227831 -0.00073368689 -19.237648 0 1020700 -19.237648 -19.237648 -0.0030396238 -0.0016500754 -0.0021178694 -0.0053509268 -19.237648 0 1020800 -19.237648 -19.237648 -0.00031193787 -0.0004432326 -0.00050374546 1.1164436e-05 -19.237648 0 1020900 -19.237648 -19.237648 0.0002764646 0.00029341315 0.0003176588 0.00021832186 -19.237648 0 1020984 -19.237648 -19.237648 3.0143539e-06 1.6051912e-06 1.3031402e-05 -5.5935319e-06 -19.237648 0 Loop time of 9.54157 on 1 procs for 1508 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2358897986 -19.2376480989 -19.2376480989 Force two-norm initial, final = 0.207021 1.06862e-07 Force max component initial, final = 0.203703 5.48533e-08 Final line search alpha, max atom move = 0.5 2.74266e-08 Iterations, force evaluations = 1508 3012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1718 | 9.1718 | 9.1718 | 0.0 | 96.12 Neigh | 0.074631 | 0.074631 | 0.074631 | 0.0 | 0.78 Comm | 0.077164 | 0.077164 | 0.077164 | 0.0 | 0.81 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.0016463 | 0.0016463 | 0.0016463 | 0.0 | 0.02 Other | | 0.216 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 79 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020984 -19.251529 -19.251529 -17.120335 -2.084432 1.2481718 -50.524745 -19.251529 0 1021000 -19.25312 -19.25312 -6.3498848 -1.1130073 2.1994047 -20.136052 -19.25312 0 1021100 -19.253491 -19.253491 -0.039078691 0.15170351 -0.18258019 -0.086359391 -19.253491 0 1021200 -19.253494 -19.253494 0.047335148 -0.038745659 0.10173149 0.079019617 -19.253494 0 1021300 -19.253495 -19.253495 0.02383926 -0.021201227 0.055229629 0.037489378 -19.253495 0 1021400 -19.253495 -19.253495 -0.0028133377 0.023459255 -0.0082905389 -0.023608729 -19.253495 0 1021500 -19.253495 -19.253495 -0.00052196656 -0.0035554543 -0.00019215414 0.0021817088 -19.253495 0 1021600 -19.253495 -19.253495 -0.00020667577 -7.1855243e-05 -0.00050813521 -4.0036851e-05 -19.253495 0 1021690 -19.253495 -19.253495 -2.127044e-08 -3.2656744e-08 -1.8078704e-08 -1.3075873e-08 -19.253495 0 Loop time of 4.42232 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2515290771 -19.2534948312 -19.2534948312 Force two-norm initial, final = 0.216456 1.11595e-08 Force max component initial, final = 0.212661 2.78138e-09 Final line search alpha, max atom move = 0.5 1.39069e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2159 | 4.2159 | 4.2159 | 0.0 | 95.33 Neigh | 0.067717 | 0.067717 | 0.067717 | 0.0 | 1.53 Comm | 0.038131 | 0.038131 | 0.038131 | 0.0 | 0.86 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.02 Other | | 0.09965 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 70 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021690 -19.267786 -19.267786 -17.463066 -4.0590315 2.3163681 -50.646535 -19.267786 0 1021700 -19.269147 -19.269147 8.6025314 19.14022 24.893702 -18.226327 -19.269147 0 1021800 -19.269774 -19.269774 2.9194286 3.2449099 4.097255 1.416121 -19.269774 0 1021900 -19.269788 -19.269788 0.069058925 -0.14891865 0.40264018 -0.046544758 -19.269788 0 1022000 -19.269788 -19.269788 -0.020043021 -0.08479449 -0.018419514 0.043084941 -19.269788 0 1022100 -19.269788 -19.269788 -8.4653195e-05 0.0068660671 -0.0012359279 -0.0058840988 -19.269788 0 1022200 -19.269788 -19.269788 -0.00403998 -0.0081490239 0.0036871519 -0.007658068 -19.269788 0 1022300 -19.269788 -19.269788 -0.0011794974 -0.0017796029 -0.0086896157 0.0069307265 -19.269788 0 1022400 -19.269788 -19.269788 0.00024674655 -0.013354124 0.0107833 0.0033110637 -19.269788 0 1022500 -19.269788 -19.269788 0.00021941157 -0.00013735997 0.0016422026 -0.00084660795 -19.269788 0 1022600 -19.269788 -19.269788 -0.0004582255 -0.0010224115 -6.703637e-05 -0.00028522867 -19.269788 0 1022700 -19.269788 -19.269788 0.00037687145 0.00055605484 -6.62782e-05 0.0006408377 -19.269788 0 1022800 -19.269788 -19.269788 0.00014606328 -0.00059136526 -0.00029882595 0.0013283811 -19.269788 0 1022900 -19.269788 -19.269788 -1.8956629e-05 5.7320522e-06 -3.522573e-05 -2.737621e-05 -19.269788 0 1023000 -19.269788 -19.269788 2.1480941e-05 4.2953851e-05 -4.4821896e-06 2.5971161e-05 -19.269788 0 1023100 -19.269788 -19.269788 -2.2587211e-06 -2.252057e-06 -2.2522334e-06 -2.2718729e-06 -19.269788 0 1023102 -19.269788 -19.269788 1.6470072e-08 2.0674648e-08 1.91648e-08 9.5707682e-09 -19.269788 0 Loop time of 8.8077 on 1 procs for 1412 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2677857064 -19.2697879089 -19.2697879089 Force two-norm initial, final = 0.217573 1.4076e-09 Force max component initial, final = 0.213038 3.39278e-10 Final line search alpha, max atom move = 0.5 1.69639e-10 Iterations, force evaluations = 1412 2818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4708 | 8.4708 | 8.4708 | 0.0 | 96.18 Neigh | 0.06515 | 0.06515 | 0.06515 | 0.0 | 0.74 Comm | 0.070783 | 0.070783 | 0.070783 | 0.0 | 0.80 Output | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.00 Modify | 0.0015092 | 0.0015092 | 0.0015092 | 0.0 | 0.02 Other | | 0.1991 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43754 ave 43754 max 43754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43754 Ave neighs/atom = 377.19 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023102 -19.283474 -19.283474 -16.374803 -6.5565128 4.0062082 -46.574105 -19.283474 0 1023200 -19.285168 -19.285168 -0.14030305 -4.1622555 2.1602382 1.5811081 -19.285168 0 1023300 -19.28521 -19.28521 0.010276518 0.02011324 0.027078388 -0.016362074 -19.28521 0 1023400 -19.28521 -19.28521 0.00039218703 -0.00063386265 0.0011705131 0.00063991067 -19.28521 0 1023500 -19.28521 -19.28521 -0.0032341332 0.01498108 -0.0057085416 -0.018974938 -19.28521 0 1023600 -19.28521 -19.28521 0.00049723247 8.0334377e-05 -0.0011224273 0.0025337903 -19.28521 0 1023697 -19.28521 -19.28521 -0.0019310568 -0.0010617452 -0.0024769061 -0.0022545192 -19.28521 0 Loop time of 3.74873 on 1 procs for 595 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.28347376 -19.2852099634 -19.2852099634 Force two-norm initial, final = 0.201907 1.4785e-05 Force max component initial, final = 0.195786 1.0406e-05 Final line search alpha, max atom move = 1 1.0406e-05 Iterations, force evaluations = 595 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5634 | 3.5634 | 3.5634 | 0.0 | 95.06 Neigh | 0.0683 | 0.0683 | 0.0683 | 0.0 | 1.82 Comm | 0.032586 | 0.032586 | 0.032586 | 0.0 | 0.87 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.02 Other | | 0.08369 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 74 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023697 -19.296814 -19.296814 -13.891568 -9.3510327 6.1092839 -38.432954 -19.296814 0 1023700 -19.296884 -19.296884 4.6748509 5.9879667 -9.5801259 17.616712 -19.296884 0 1023800 -19.297992 -19.297992 -0.16676729 -1.1142316 -0.083006572 0.69693634 -19.297992 0 1023900 -19.297995 -19.297995 0.013247496 0.080398069 -0.087220842 0.046565259 -19.297995 0 1024000 -19.297995 -19.297995 0.018584199 0.050347155 0.021030759 -0.015625317 -19.297995 0 1024100 -19.297995 -19.297995 0.050423659 0.041515239 0.016912587 0.09284315 -19.297995 0 1024200 -19.297995 -19.297995 -0.0055668408 -0.012573978 -0.0072714915 0.003144947 -19.297995 0 1024300 -19.297995 -19.297995 -0.0013491901 -0.00041840891 -0.00065851068 -0.0029706507 -19.297995 0 1024400 -19.297995 -19.297995 -0.00059769383 -0.00040362996 -2.959258e-06 -0.0013864923 -19.297995 0 1024422 -19.297995 -19.297995 -0.0011429398 -0.0015578388 -0.0015797552 -0.00029122548 -19.297995 0 Loop time of 4.58398 on 1 procs for 725 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2968137859 -19.2979949995 -19.2979949995 Force two-norm initial, final = 0.17102 9.77898e-06 Force max component initial, final = 0.161473 6.63342e-06 Final line search alpha, max atom move = 1 6.63342e-06 Iterations, force evaluations = 725 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3761 | 4.3761 | 4.3761 | 0.0 | 95.46 Neigh | 0.063456 | 0.063456 | 0.063456 | 0.0 | 1.38 Comm | 0.039335 | 0.039335 | 0.039335 | 0.0 | 0.86 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.02 Other | | 0.1041 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 69 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024422 -19.305876 -19.305876 -9.7475712 -12.202602 8.783327 -25.823438 -19.305876 0 1024500 -19.306385 -19.306385 -1.2786979 -2.6902848 -0.43831739 -0.70749156 -19.306385 0 1024600 -19.306391 -19.306391 0.095890131 0.063512654 0.33296004 -0.1088023 -19.306391 0 1024700 -19.306392 -19.306392 0.07757419 -0.0017174033 0.16837432 0.066065652 -19.306392 0 1024800 -19.306393 -19.306393 0.1044207 0.080524973 0.090580663 0.14215647 -19.306393 0 1024900 -19.306393 -19.306393 -0.00045772175 0.0028764717 0.00070216681 -0.0049518038 -19.306393 0 1025000 -19.306393 -19.306393 -0.0078615059 -0.008346013 -0.0060130857 -0.009225419 -19.306393 0 1025091 -19.306393 -19.306393 9.5835401e-05 0.00022861227 0.00015378826 -9.4894328e-05 -19.306393 0 Loop time of 4.21312 on 1 procs for 669 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3058759265 -19.3063928282 -19.3063928282 Force two-norm initial, final = 0.127221 1.232e-06 Force max component initial, final = 0.108447 9.59938e-07 Final line search alpha, max atom move = 1 9.59938e-07 Iterations, force evaluations = 669 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0304 | 4.0304 | 4.0304 | 0.0 | 95.66 Neigh | 0.049968 | 0.049968 | 0.049968 | 0.0 | 1.19 Comm | 0.035887 | 0.035887 | 0.035887 | 0.0 | 0.85 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.02 Other | | 0.09587 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025091 -19.309432 -19.309432 -3.5591035 -12.617023 11.448146 -9.5084334 -19.309432 0 1025100 -19.309491 -19.309491 -1.1332569 -0.16338727 -1.8812115 -1.3551721 -19.309491 0 1025200 -19.309513 -19.309513 0.0013901535 -0.0080294023 0.0059463391 0.0062535237 -19.309513 0 1025300 -19.309513 -19.309513 0.0085541336 0.014541135 0.0043122673 0.0068089985 -19.309513 0 1025400 -19.309513 -19.309513 0.0022912796 0.0016117945 -0.0027504061 0.0080124504 -19.309513 0 1025500 -19.309513 -19.309513 -0.0017043699 -0.0020976778 -0.0018395957 -0.0011758362 -19.309513 0 1025600 -19.309513 -19.309513 0.00018013276 0.001165391 -0.00053177505 -9.3217671e-05 -19.309513 0 1025700 -19.309513 -19.309513 0.00046819362 0.00079063709 0.00012784518 0.0004860986 -19.309513 0 1025800 -19.309513 -19.309513 -2.7935801e-05 1.6234392e-05 -2.2303821e-05 -7.7737975e-05 -19.309513 0 1025895 -19.309513 -19.309513 -0.0001557972 -0.00013600808 -0.00048884448 0.00015746097 -19.309513 0 Loop time of 4.94777 on 1 procs for 804 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3094317088 -19.3095129823 -19.3095129823 Force two-norm initial, final = 0.0822939 2.23177e-06 Force max component initial, final = 0.052971 2.0516e-06 Final line search alpha, max atom move = 1 2.0516e-06 Iterations, force evaluations = 804 1605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7881 | 4.7881 | 4.7881 | 0.0 | 96.77 Neigh | 0.006911 | 0.006911 | 0.006911 | 0.0 | 0.14 Comm | 0.038636 | 0.038636 | 0.038636 | 0.0 | 0.78 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.00 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.02 Other | | 0.1131 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025895 -19.30781 -19.30781 1.9764349 -12.505996 13.085775 5.349526 -19.30781 0 1025900 -19.30783 -19.30783 -0.53270505 -3.3727978 6.4777775 -4.7030949 -19.30783 0 1026000 -19.307845 -19.307845 0.051834839 0.035616423 0.021722647 0.098165447 -19.307845 0 1026100 -19.307845 -19.307845 -0.037175658 -0.0069100777 -0.029436744 -0.075180152 -19.307845 0 1026200 -19.307845 -19.307845 0.064931887 0.042669407 0.049057422 0.10306883 -19.307845 0 1026300 -19.307845 -19.307845 0.00079998244 -0.00054690676 -0.00089338043 0.0038402345 -19.307845 0 1026400 -19.307845 -19.307845 0.00038144728 0.0021429942 0.0031945566 -0.004193209 -19.307845 0 1026500 -19.307845 -19.307845 -0.0011491096 -0.0018642823 -0.0019918396 0.00040879321 -19.307845 0 1026600 -19.307845 -19.307845 -1.4881492e-05 -1.2798077e-05 -1.8488996e-05 -1.3357402e-05 -19.307845 0 1026700 -19.307845 -19.307845 -5.8201146e-05 -0.00013378448 2.0677128e-05 -6.1496084e-05 -19.307845 0 1026800 -19.307845 -19.307845 -2.3784731e-05 -3.6670023e-05 -2.4051296e-05 -1.0632872e-05 -19.307845 0 1026900 -19.307845 -19.307845 1.5178913e-07 -9.5332195e-08 3.5635087e-07 1.9434871e-07 -19.307845 0 1026952 -19.307845 -19.307845 1.6735739e-09 2.3656401e-09 4.5508932e-09 -1.8958117e-09 -19.307845 0 Loop time of 6.49331 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.307810499 -19.3078453839 -19.3078453839 Force two-norm initial, final = 0.0793612 3.47109e-10 Force max component initial, final = 0.0549336 6.88074e-11 Final line search alpha, max atom move = 0.5 3.44037e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2853 | 6.2853 | 6.2853 | 0.0 | 96.80 Neigh | 0.0071061 | 0.0071061 | 0.0071061 | 0.0 | 0.11 Comm | 0.050683 | 0.050683 | 0.050683 | 0.0 | 0.78 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.0011799 | 0.0011799 | 0.0011799 | 0.0 | 0.02 Other | | 0.1488 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026952 -19.302721 -19.302721 6.117081 -11.207969 13.514184 16.045028 -19.302721 0 1027000 -19.302907 -19.302907 -0.11295323 -0.045260379 -0.15897992 -0.13461938 -19.302907 0 1027100 -19.302913 -19.302913 0.029537065 0.045923058 0.026410662 0.016277475 -19.302913 0 1027200 -19.302913 -19.302913 0.020193955 0.038940953 0.030459026 -0.0088181155 -19.302913 0 1027300 -19.302913 -19.302913 -0.0022934505 -0.00022674523 -0.0042481258 -0.0024054803 -19.302913 0 1027400 -19.302913 -19.302913 -0.00036772641 -0.00014012256 -2.8616148e-05 -0.00093444052 -19.302913 0 1027500 -19.302913 -19.302913 -0.00018145641 0.00035050717 0.00018822932 -0.0010831057 -19.302913 0 1027600 -19.302913 -19.302913 -0.00030461775 9.1195766e-05 -1.8191406e-05 -0.00098685761 -19.302913 0 1027658 -19.302913 -19.302913 -7.3841826e-08 -1.1868043e-07 -4.4347332e-08 -5.8497717e-08 -19.302913 0 Loop time of 4.37024 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3027213001 -19.3029131275 -19.3029131275 Force two-norm initial, final = 0.100739 1.99004e-08 Force max component initial, final = 0.06736 4.25142e-09 Final line search alpha, max atom move = 0.5 2.12571e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2181 | 4.2181 | 4.2181 | 0.0 | 96.52 Neigh | 0.016279 | 0.016279 | 0.016279 | 0.0 | 0.37 Comm | 0.035184 | 0.035184 | 0.035184 | 0.0 | 0.81 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.02 Other | | 0.09971 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027658 -19.296134 -19.296134 8.4399117 -9.1972798 12.738061 21.778954 -19.296134 0 1027700 -19.296443 -19.296443 -0.33884924 -3.0456106 3.4914061 -1.4623432 -19.296443 0 1027800 -19.296461 -19.296461 0.0067235087 -0.037945237 0.038735353 0.01938041 -19.296461 0 1027900 -19.296461 -19.296461 0.021994379 0.041059026 0.098144893 -0.073220783 -19.296461 0 1028000 -19.296461 -19.296461 0.0033212687 0.004452442 0.0028671471 0.002644217 -19.296461 0 1028100 -19.296461 -19.296461 -0.002825197 -0.0021766911 -0.0045774831 -0.0017214167 -19.296461 0 1028200 -19.296461 -19.296461 0.00091708864 0.00083853589 0.00086479958 0.0010479304 -19.296461 0 1028300 -19.296461 -19.296461 -0.00014750475 -0.00017811239 -1.8057035e-05 -0.00024634483 -19.296461 0 1028400 -19.296461 -19.296461 1.5182776e-05 -4.9176097e-05 1.3787057e-06 9.334572e-05 -19.296461 0 1028500 -19.296461 -19.296461 9.7980951e-06 9.042504e-06 -7.7011893e-06 2.8052971e-05 -19.296461 0 1028600 -19.296461 -19.296461 1.5355534e-06 6.8478307e-07 -3.1398255e-06 7.0617026e-06 -19.296461 0 1028696 -19.296461 -19.296461 1.361154e-06 3.7846327e-06 -4.9342706e-07 7.9225623e-07 -19.296461 0 Loop time of 6.56552 on 1 procs for 1038 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2961343542 -19.2964608963 -19.2964608963 Force two-norm initial, final = 0.114148 1.79601e-08 Force max component initial, final = 0.0914468 1.58979e-08 Final line search alpha, max atom move = 1 1.58979e-08 Iterations, force evaluations = 1038 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3291 | 6.3291 | 6.3291 | 0.0 | 96.40 Neigh | 0.03404 | 0.03404 | 0.03404 | 0.0 | 0.52 Comm | 0.052028 | 0.052028 | 0.052028 | 0.0 | 0.79 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0010986 | 0.0010986 | 0.0010986 | 0.0 | 0.02 Other | | 0.149 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028696 -19.289501 -19.289501 8.6642068 -7.5830722 10.909268 22.666425 -19.289501 0 1028700 -19.289537 -19.289537 -8.4899432 -14.710195 -12.501356 1.7417215 -19.289537 0 1028800 -19.289837 -19.289837 0.3917255 0.72021858 0.20727244 0.24768549 -19.289837 0 1028900 -19.289841 -19.289841 0.1096671 0.17480202 0.12467697 0.029522315 -19.289841 0 1029000 -19.289842 -19.289842 7.0958009e-05 0.025826711 0.057328917 -0.082942754 -19.289842 0 1029100 -19.289842 -19.289842 -0.03892536 0.03018031 -0.17424496 0.027288567 -19.289842 0 1029200 -19.289842 -19.289842 -0.01240729 -0.051507439 0.020854881 -0.0065693116 -19.289842 0 1029300 -19.289842 -19.289842 -0.0023873049 0.0033259111 -0.006018342 -0.0044694839 -19.289842 0 1029325 -19.289842 -19.289842 0.0007440632 0.0014509834 5.0206508e-05 0.00073099972 -19.289842 0 Loop time of 3.9729 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2895014453 -19.2898424604 -19.2898424604 Force two-norm initial, final = 0.111847 8.95418e-06 Force max component initial, final = 0.0951951 6.09619e-06 Final line search alpha, max atom move = 1 6.09619e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8223 | 3.8223 | 3.8223 | 0.0 | 96.21 Neigh | 0.028446 | 0.028446 | 0.028446 | 0.0 | 0.72 Comm | 0.031945 | 0.031945 | 0.031945 | 0.0 | 0.80 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.02 Other | | 0.08937 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43730 ave 43730 max 43730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43730 Ave neighs/atom = 376.983 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029325 -19.283667 -19.283667 7.4586422 -6.008441 8.5678454 19.816522 -19.283667 0 1029400 -19.283927 -19.283927 -0.46491287 -0.90098912 -0.26945378 -0.22429572 -19.283927 0 1029500 -19.28393 -19.28393 -0.16376061 -0.20407944 -0.083709045 -0.20349335 -19.28393 0 1029600 -19.283931 -19.283931 -0.17045921 -0.15930333 -0.086259563 -0.26581473 -19.283931 0 1029700 -19.283934 -19.283934 -0.059664666 -0.014606551 0.034075903 -0.19846335 -19.283934 0 1029800 -19.283935 -19.283935 0.00063949552 0.00021135663 0.00050787342 0.0011992565 -19.283935 0 1029861 -19.283935 -19.283935 0.00014717145 0.00017045951 -0.00034555758 0.0006166124 -19.283935 0 Loop time of 3.41659 on 1 procs for 536 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2836671251 -19.2839347168 -19.2839347168 Force two-norm initial, final = 0.095531 3.06692e-06 Force max component initial, final = 0.0832455 2.59017e-06 Final line search alpha, max atom move = 1 2.59017e-06 Iterations, force evaluations = 536 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2875 | 3.2875 | 3.2875 | 0.0 | 96.22 Neigh | 0.023547 | 0.023547 | 0.023547 | 0.0 | 0.69 Comm | 0.027374 | 0.027374 | 0.027374 | 0.0 | 0.80 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.02 Other | | 0.07748 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43874 ave 43874 max 43874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43874 Ave neighs/atom = 378.224 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029861 -19.279089 -19.279089 5.9720045 -4.2742379 6.4620437 15.728208 -19.279089 0 1029900 -19.279246 -19.279246 -0.08088876 -0.1129914 -0.10905351 -0.020621374 -19.279246 0 1030000 -19.279257 -19.279257 0.044845686 0.17677389 -0.084910803 0.042673969 -19.279257 0 1030100 -19.279257 -19.279257 0.019300498 0.091452841 -0.066659156 0.033107811 -19.279257 0 1030200 -19.279257 -19.279257 0.02947535 0.025252759 -0.084658429 0.14783172 -19.279257 0 1030300 -19.279257 -19.279257 0.010297341 0.01738734 -0.00013951112 0.013644195 -19.279257 0 1030400 -19.279257 -19.279257 0.0002540334 3.8550511e-05 0.00054022906 0.00018332062 -19.279257 0 1030500 -19.279257 -19.279257 1.8271197e-05 0.00030458526 4.8746677e-06 -0.00025464634 -19.279257 0 1030567 -19.279257 -19.279257 -3.2949977e-09 -4.6599751e-08 1.8344525e-08 1.8370233e-08 -19.279257 0 Loop time of 4.45616 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2790890983 -19.2792574476 -19.2792574476 Force two-norm initial, final = 0.0747696 1.29424e-08 Force max component initial, final = 0.0660849 2.67256e-09 Final line search alpha, max atom move = 0.5 1.33628e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2935 | 4.2935 | 4.2935 | 0.0 | 96.35 Neigh | 0.025007 | 0.025007 | 0.025007 | 0.0 | 0.56 Comm | 0.03568 | 0.03568 | 0.03568 | 0.0 | 0.80 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.02 Other | | 0.101 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44498 ave 44498 max 44498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44498 Ave neighs/atom = 383.603 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030567 -19.276039 -19.276039 4.0305353 -2.6103488 4.0861167 10.615838 -19.276039 0 1030600 -19.276111 -19.276111 0.096877085 0.15556049 0.040736233 0.094334528 -19.276111 0 1030700 -19.276115 -19.276115 -0.049795424 -0.061038751 -0.067724726 -0.020622794 -19.276115 0 1030800 -19.276115 -19.276115 -0.01557377 -0.0098694977 -0.00092625687 -0.035925557 -19.276115 0 1030900 -19.276115 -19.276115 0.00088903639 0.0091539749 0.0031702745 -0.0096571402 -19.276115 0 1031000 -19.276115 -19.276115 0.00025836308 0.00058394511 0.00039034009 -0.00019919597 -19.276115 0 1031025 -19.276115 -19.276115 0.00026755347 0.0012723738 0.0022124161 -0.0026821294 -19.276115 0 Loop time of 2.94277 on 1 procs for 458 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2760386472 -19.2761154225 -19.2761154225 Force two-norm initial, final = 0.0497874 1.56e-05 Force max component initial, final = 0.0446121 1.12712e-05 Final line search alpha, max atom move = 1 1.12712e-05 Iterations, force evaluations = 458 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8374 | 2.8374 | 2.8374 | 0.0 | 96.42 Neigh | 0.014916 | 0.014916 | 0.014916 | 0.0 | 0.51 Comm | 0.023394 | 0.023394 | 0.023394 | 0.0 | 0.79 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.02 Other | | 0.06649 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44522 ave 44522 max 44522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44522 Ave neighs/atom = 383.81 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031025 -19.274625 -19.274625 1.7826507 -1.3843647 1.8309243 4.9013925 -19.274625 0 1031100 -19.27464 -19.27464 0.24300384 0.038314125 0.37529684 0.31540055 -19.27464 0 1031200 -19.274641 -19.274641 0.04531092 0.043138723 0.093461488 -0.00066745243 -19.274641 0 1031300 -19.274641 -19.274641 0.059117712 0.04687201 0.12656815 0.0039129744 -19.274641 0 1031400 -19.274642 -19.274642 0.0058126976 0.013254371 0.012999858 -0.0088161363 -19.274642 0 1031500 -19.274642 -19.274642 0.00040850391 0.00066963387 0.00054949165 6.3862196e-06 -19.274642 0 1031600 -19.274642 -19.274642 3.5676171e-06 1.1271127e-05 -3.1166531e-06 2.5483779e-06 -19.274642 0 1031624 -19.274642 -19.274642 8.4490108e-06 -2.1195925e-05 1.859169e-05 2.7951267e-05 -19.274642 0 Loop time of 3.8197 on 1 procs for 599 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2746246042 -19.2746415639 -19.2746415639 Force two-norm initial, final = 0.0230984 1.76447e-07 Force max component initial, final = 0.0206 1.17475e-07 Final line search alpha, max atom move = 1 1.17475e-07 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6995 | 3.6995 | 3.6995 | 0.0 | 96.85 Neigh | 0.003267 | 0.003267 | 0.003267 | 0.0 | 0.09 Comm | 0.02901 | 0.02901 | 0.02901 | 0.0 | 0.76 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.02 Other | | 0.08705 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031624 -19.274885 -19.274885 -0.34503783 0.039092376 -0.30022723 -0.77397864 -19.274885 0 1031700 -19.274885 -19.274885 0.0052268369 0.0068130863 0.011665244 -0.0027978192 -19.274885 0 1031800 -19.274885 -19.274885 -0.00014131837 -0.00027612557 -0.00065063419 0.00050280465 -19.274885 0 1031900 -19.274885 -19.274885 0.00047886051 0.0020557715 0.00058234196 -0.0012015319 -19.274885 0 1031995 -19.274885 -19.274885 -4.7792202e-05 -5.1907883e-05 -6.1989177e-05 -2.9479547e-05 -19.274885 0 Loop time of 2.30887 on 1 procs for 371 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2748848288 -19.2748851994 -19.2748851994 Force two-norm initial, final = 0.00353867 3.68538e-07 Force max component initial, final = 0.00325312 2.60545e-07 Final line search alpha, max atom move = 1 2.60545e-07 Iterations, force evaluations = 371 741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2385 | 2.2385 | 2.2385 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017642 | 0.017642 | 0.017642 | 0.0 | 0.76 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.02 Other | | 0.05229 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44522 ave 44522 max 44522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44522 Ave neighs/atom = 383.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031995 -19.276809 -19.276809 -2.4121681 1.4826411 -2.3678673 -6.3512781 -19.276809 0 1032000 -19.276825 -19.276825 3.1988118 6.5147751 4.6299869 -1.5483264 -19.276825 0 1032100 -19.276837 -19.276837 0.035320725 0.027559443 0.20429537 -0.12589264 -19.276837 0 1032200 -19.276837 -19.276837 0.0081696148 0.02449758 0.0038489132 -0.0038376489 -19.276837 0 1032300 -19.276837 -19.276837 0.0031981255 -0.0016429961 0.007212252 0.0040251205 -19.276837 0 1032400 -19.276837 -19.276837 0.00028929673 0.0007354086 4.1501279e-05 9.098032e-05 -19.276837 0 1032500 -19.276837 -19.276837 0.00010194895 -0.00027113667 0.00025429873 0.0003226848 -19.276837 0 1032600 -19.276837 -19.276837 0.00014562931 0.00066270856 -0.00015303202 -7.2788623e-05 -19.276837 0 1032663 -19.276837 -19.276837 -4.0566352e-05 4.4214259e-05 -0.00021057093 4.4657613e-05 -19.276837 0 Loop time of 4.21223 on 1 procs for 668 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2768091838 -19.2768372434 -19.2768372434 Force two-norm initial, final = 0.0295919 9.28564e-07 Force max component initial, final = 0.0266949 8.84989e-07 Final line search alpha, max atom move = 1 8.84989e-07 Iterations, force evaluations = 668 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0751 | 4.0751 | 4.0751 | 0.0 | 96.74 Neigh | 0.0078251 | 0.0078251 | 0.0078251 | 0.0 | 0.19 Comm | 0.032722 | 0.032722 | 0.032722 | 0.0 | 0.78 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.02 Other | | 0.09574 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44482 ave 44482 max 44482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44482 Ave neighs/atom = 383.466 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032663 -19.280345 -19.280345 -4.1148795 3.3363794 -4.3601695 -11.320848 -19.280345 0 1032700 -19.280433 -19.280433 -0.069878504 -0.029684057 -0.015208909 -0.16474255 -19.280433 0 1032800 -19.280438 -19.280438 0.022155078 0.023569676 -0.028785605 0.071681163 -19.280438 0 1032900 -19.280438 -19.280438 -0.050970308 -0.041288123 -0.048068532 -0.06355427 -19.280438 0 1033000 -19.280438 -19.280438 0.082241326 0.085617507 0.097432205 0.063674266 -19.280438 0 1033100 -19.280438 -19.280438 0.0024117659 0.0026442798 -0.001680534 0.0062715519 -19.280438 0 1033200 -19.280438 -19.280438 -0.0001499176 -0.00018513657 -0.00067448825 0.00040987203 -19.280438 0 1033228 -19.280438 -19.280438 -3.0683649e-05 -0.00014158418 -3.5030542e-05 8.456377e-05 -19.280438 0 Loop time of 3.56477 on 1 procs for 565 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2803450248 -19.2804380688 -19.2804380688 Force two-norm initial, final = 0.0536619 8.40533e-07 Force max component initial, final = 0.0475789 5.94941e-07 Final line search alpha, max atom move = 1 5.94941e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.443 | 3.443 | 3.443 | 0.0 | 96.58 Neigh | 0.013223 | 0.013223 | 0.013223 | 0.0 | 0.37 Comm | 0.027654 | 0.027654 | 0.027654 | 0.0 | 0.78 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.00 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.02 Other | | 0.08018 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44561 ave 44561 max 44561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44561 Ave neighs/atom = 384.147 Neighbor list builds = 15 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033228 -19.285335 -19.285335 -5.9685853 4.3313252 -6.3794224 -15.857659 -19.285335 0 1033300 -19.285517 -19.285517 -0.66486535 -1.3877897 -0.56244331 -0.044363081 -19.285517 0 1033400 -19.28552 -19.28552 0.019493403 0.00244959 0.028216879 0.02781374 -19.28552 0 1033500 -19.28552 -19.28552 -0.003928506 0.0037364966 0.01625333 -0.031775345 -19.28552 0 1033600 -19.28552 -19.28552 4.2898603e-05 -0.002003337 0.0029276395 -0.00079560674 -19.28552 0 1033700 -19.28552 -19.28552 -0.00054287591 -0.0022089129 0.0019442198 -0.0013639346 -19.28552 0 1033800 -19.28552 -19.28552 -0.00060815791 -0.00033042626 -0.001302758 -0.00019128944 -19.28552 0 1033807 -19.28552 -19.28552 -0.0012146348 -0.0013816297 -0.0010985936 -0.001163681 -19.28552 0 Loop time of 3.66373 on 1 procs for 579 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2853350818 -19.285519801 -19.285519801 Force two-norm initial, final = 0.0751906 8.89869e-06 Force max component initial, final = 0.0666376 5.80448e-06 Final line search alpha, max atom move = 1 5.80448e-06 Iterations, force evaluations = 579 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5306 | 3.5306 | 3.5306 | 0.0 | 96.37 Neigh | 0.020849 | 0.020849 | 0.020849 | 0.0 | 0.57 Comm | 0.028865 | 0.028865 | 0.028865 | 0.0 | 0.79 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.02 Other | | 0.08269 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44209 ave 44209 max 44209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44209 Ave neighs/atom = 381.112 Neighbor list builds = 21 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033807 -19.291456 -19.291456 -7.1566373 5.8839036 -8.2952186 -19.058597 -19.291456 0 1033900 -19.291727 -19.291727 -0.020451062 0.055420586 -0.12910541 0.012331638 -19.291727 0 1034000 -19.29173 -19.29173 0.021247591 0.010192385 0.030273017 0.023277372 -19.29173 0 1034100 -19.29173 -19.29173 0.00071768885 -0.017543835 0.0020012167 0.017695685 -19.29173 0 1034200 -19.29173 -19.29173 0.0048068448 -0.0063067466 0.00365236 0.017074921 -19.29173 0 1034300 -19.29173 -19.29173 0.00029328345 -0.0018206325 -0.0026011947 0.0053016775 -19.29173 0 1034400 -19.29173 -19.29173 -0.0018701644 -0.0032860378 -0.0095088695 0.0071844141 -19.29173 0 1034500 -19.29173 -19.29173 -0.0020030687 -0.0044654081 -0.0039702823 0.0024264843 -19.29173 0 1034600 -19.29173 -19.29173 0.00022763971 0.0001676251 0.00013774681 0.00037754724 -19.29173 0 1034700 -19.29173 -19.29173 1.9365139e-06 -2.001563e-05 -1.5438744e-05 4.1263915e-05 -19.29173 0 1034783 -19.29173 -19.29173 7.7145103e-05 8.9366775e-05 7.633305e-05 6.5735486e-05 -19.29173 0 Loop time of 6.01641 on 1 procs for 976 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2914564263 -19.2917302525 -19.2917302525 Force two-norm initial, final = 0.0920745 5.69544e-07 Force max component initial, final = 0.0800743 3.75351e-07 Final line search alpha, max atom move = 1 3.75351e-07 Iterations, force evaluations = 976 1949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7985 | 5.7985 | 5.7985 | 0.0 | 96.38 Neigh | 0.032943 | 0.032943 | 0.032943 | 0.0 | 0.55 Comm | 0.047764 | 0.047764 | 0.047764 | 0.0 | 0.79 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.02 Other | | 0.1359 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43857 ave 43857 max 43857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43857 Ave neighs/atom = 378.078 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034783 -19.298143 -19.298143 -7.8218092 7.4287298 -10.103161 -20.790997 -19.298143 0 1034800 -19.298409 -19.298409 0.75456325 0.81366854 1.1011528 0.34886844 -19.298409 0 1034900 -19.298468 -19.298468 0.14313696 0.22180289 0.18383857 0.023769435 -19.298468 0 1035000 -19.298469 -19.298469 0.0079436601 0.0094960184 0.0052827083 0.0090522535 -19.298469 0 1035100 -19.298469 -19.298469 -0.00037885058 -0.00033928005 -0.00048196818 -0.00031530352 -19.298469 0 1035138 -19.298469 -19.298469 6.5227423e-07 -9.3128826e-07 1.3097395e-06 1.5783714e-06 -19.298469 0 Loop time of 2.24801 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2981429801 -19.2984685381 -19.2984685381 Force two-norm initial, final = 0.103355 7.38332e-07 Force max component initial, final = 0.0873342 1.52536e-07 Final line search alpha, max atom move = 0.5 7.62681e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1463 | 2.1463 | 2.1463 | 0.0 | 95.48 Neigh | 0.031077 | 0.031077 | 0.031077 | 0.0 | 1.38 Comm | 0.019221 | 0.019221 | 0.019221 | 0.0 | 0.86 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.00 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.02 Other | | 0.0509 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43657 ave 43657 max 43657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43657 Ave neighs/atom = 376.353 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035138 -19.304455 -19.304455 -7.1281535 9.1629427 -11.640334 -18.90707 -19.304455 0 1035200 -19.304727 -19.304727 0.04958456 0.10070653 0.13285475 -0.084807599 -19.304727 0 1035300 -19.304736 -19.304736 0.00091901851 -0.012157327 0.011527914 0.0033864693 -19.304736 0 1035400 -19.304736 -19.304736 0.0045892005 0.0075166993 -0.012837982 0.019088884 -19.304736 0 1035492 -19.304736 -19.304736 3.674117e-07 1.5451525e-05 -7.2368278e-06 -7.1124624e-06 -19.304736 0 Loop time of 2.2213 on 1 procs for 354 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3044551231 -19.3047364167 -19.3047364167 Force two-norm initial, final = 0.102068 1.09951e-07 Force max component initial, final = 0.079402 6.48629e-08 Final line search alpha, max atom move = 0.5 3.24314e-08 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1078 | 2.1078 | 2.1078 | 0.0 | 94.89 Neigh | 0.0428 | 0.0428 | 0.0428 | 0.0 | 1.93 Comm | 0.019969 | 0.019969 | 0.019969 | 0.0 | 0.90 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.02 Other | | 0.05027 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43649 ave 43649 max 43649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43649 Ave neighs/atom = 376.284 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035492 -19.308908 -19.308908 -4.9292795 10.921457 -12.609798 -13.099498 -19.308908 0 1035500 -19.309006 -19.309006 -0.48742141 -0.11819001 -0.37504163 -0.9690326 -19.309006 0 1035600 -19.309051 -19.309051 -0.018147217 -0.039283652 0.058101045 -0.073259044 -19.309051 0 1035700 -19.309051 -19.309051 -0.002586393 0.0027995709 -0.010889738 0.0003309881 -19.309051 0 1035800 -19.309051 -19.309051 -0.0053467508 -0.0074637132 -0.00089143922 -0.0076851 -19.309051 0 1035900 -19.309051 -19.309051 -0.00096027669 -0.0010206503 -0.0010327512 -0.00082742857 -19.309051 0 1036000 -19.309051 -19.309051 -0.00014132147 -0.00074275489 -0.00033571149 0.00065450197 -19.309051 0 1036100 -19.309051 -19.309051 1.3371884e-06 1.5370908e-06 1.3916089e-06 1.0828657e-06 -19.309051 0 1036200 -19.309051 -19.309051 3.1814811e-09 3.9991297e-09 7.2407958e-08 -6.6862645e-08 -19.309051 0 1036202 -19.309051 -19.309051 -6.9718434e-11 1.1091798e-10 -1.9409989e-09 1.6209257e-09 -19.309051 0 Loop time of 4.47272 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3089081456 -19.3090508072 -19.3090508072 Force two-norm initial, final = 0.0897177 6.89757e-11 Force max component initial, final = 0.0550013 1.65132e-11 Final line search alpha, max atom move = 0.5 8.25658e-12 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3181 | 4.3181 | 4.3181 | 0.0 | 96.54 Neigh | 0.016139 | 0.016139 | 0.016139 | 0.0 | 0.36 Comm | 0.035296 | 0.035296 | 0.035296 | 0.0 | 0.79 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.02 Other | | 0.1021 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43625 ave 43625 max 43625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43625 Ave neighs/atom = 376.078 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036202 -19.30966 -19.30966 -0.69591539 12.525339 -12.666124 -1.9469611 -19.30966 0 1036300 -19.309677 -19.309677 -0.045569665 -0.031885303 -0.16727166 0.062447969 -19.309677 0 1036400 -19.309677 -19.309677 -0.0046034903 -0.0043774338 -0.0081021878 -0.0013308494 -19.309677 0 1036500 -19.309677 -19.309677 -0.0043390239 -0.0015697735 -0.0049979705 -0.0064493277 -19.309677 0 1036600 -19.309677 -19.309677 -0.0070852156 -0.0091067737 -0.0035975169 -0.0085513563 -19.309677 0 1036682 -19.309677 -19.309677 -8.0295866e-05 -2.8151307e-05 -0.00010324204 -0.00010949425 -19.309677 0 Loop time of 2.99114 on 1 procs for 480 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3096600023 -19.3096769958 -19.3096769958 Force two-norm initial, final = 0.075246 7.3196e-07 Force max component initial, final = 0.0531743 4.59677e-07 Final line search alpha, max atom move = 1 4.59677e-07 Iterations, force evaluations = 480 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8966 | 2.8966 | 2.8966 | 0.0 | 96.84 Neigh | 0.0018871 | 0.0018871 | 0.0018871 | 0.0 | 0.06 Comm | 0.023392 | 0.023392 | 0.023392 | 0.0 | 0.78 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.00 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.02 Other | | 0.06863 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43614 ave 43614 max 43614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43614 Ave neighs/atom = 375.983 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036682 -19.305107 -19.305107 5.3620447 13.363048 -11.566704 14.28979 -19.305107 0 1036700 -19.305243 -19.305243 -0.64807933 -1.0760438 -0.023584439 -0.84460975 -19.305243 0 1036800 -19.305264 -19.305264 -0.0020384711 -0.056778908 -0.014907667 0.065571162 -19.305264 0 1036900 -19.305264 -19.305264 0.0068845001 0.010019903 0.0082553907 0.002378206 -19.305264 0 1037000 -19.305264 -19.305264 0.00025427647 0.0012537248 -0.00081268799 0.00032179259 -19.305264 0 1037100 -19.305264 -19.305264 -5.4614222e-05 4.2329346e-05 8.4950204e-05 -0.00029112222 -19.305264 0 1037200 -19.305264 -19.305264 0.00031992616 0.00056836849 -1.2792422e-05 0.00040420243 -19.305264 0 1037300 -19.305264 -19.305264 -9.8056467e-06 -9.2569412e-06 -1.1054927e-05 -9.1050715e-06 -19.305264 0 1037324 -19.305264 -19.305264 4.4103141e-06 3.9052835e-06 4.1499768e-06 5.175682e-06 -19.305264 0 Loop time of 4.06257 on 1 procs for 642 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3051070937 -19.3052638559 -19.3052638559 Force two-norm initial, final = 0.0961552 3.24661e-08 Force max component initial, final = 0.0599896 2.17269e-08 Final line search alpha, max atom move = 1 2.17269e-08 Iterations, force evaluations = 642 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9182 | 3.9182 | 3.9182 | 0.0 | 96.45 Neigh | 0.018171 | 0.018171 | 0.018171 | 0.0 | 0.45 Comm | 0.032361 | 0.032361 | 0.032361 | 0.0 | 0.80 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.00 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.02 Other | | 0.09294 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43646 ave 43646 max 43646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43646 Ave neighs/atom = 376.259 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037324 -19.294906 -19.294906 12.075375 12.817105 -9.4810171 32.890038 -19.294906 0 1037400 -19.295622 -19.295622 0.34592914 -1.7146928 0.78949237 1.9629879 -19.295622 0 1037500 -19.295633 -19.295633 0.0038156287 0.25871527 0.2758965 -0.52316489 -19.295633 0 1037600 -19.295634 -19.295634 0.025604774 -0.064642948 0.08928753 0.052169739 -19.295634 0 1037700 -19.295634 -19.295634 0.020338498 0.13101438 -0.061697223 -0.0083016616 -19.295634 0 1037800 -19.295634 -19.295634 -0.0479039 -0.07831354 -0.061298156 -0.0041000045 -19.295634 0 1037900 -19.295634 -19.295634 -0.0048304556 -0.0045298795 -0.0032098384 -0.006751649 -19.295634 0 1038000 -19.295634 -19.295634 -0.00083095096 0.0003287441 -0.00053730192 -0.0022842951 -19.295634 0 1038100 -19.295634 -19.295634 -0.00011159124 -6.4012215e-05 -3.5419969e-05 -0.00023534153 -19.295634 0 1038125 -19.295634 -19.295634 0.00010497264 0.00014081824 0.00013782696 3.62727e-05 -19.295634 0 Loop time of 5.22087 on 1 procs for 801 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2949061352 -19.2956341583 -19.2956341583 Force two-norm initial, final = 0.155874 1.34551e-06 Force max component initial, final = 0.138094 5.91372e-07 Final line search alpha, max atom move = 1 5.91372e-07 Iterations, force evaluations = 801 1601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0108 | 5.0108 | 5.0108 | 0.0 | 95.98 Neigh | 0.048679 | 0.048679 | 0.048679 | 0.0 | 0.93 Comm | 0.042411 | 0.042411 | 0.042411 | 0.0 | 0.81 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.02 Other | | 0.1179 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43590 ave 43590 max 43590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43590 Ave neighs/atom = 375.776 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038125 -19.280433 -19.280433 17.871475 10.795985 -6.9248165 49.743256 -19.280433 0 1038200 -19.281919 -19.281919 0.29300246 0.31369694 0.29321209 0.27209834 -19.281919 0 1038300 -19.28196 -19.28196 0.11365203 -0.18129675 0.012530708 0.50972213 -19.28196 0 1038400 -19.281962 -19.281962 0.021046407 -0.10878421 0.19261301 -0.020689582 -19.281962 0 1038500 -19.281967 -19.281967 0.34509391 0.24392812 0.48438274 0.30697088 -19.281967 0 1038600 -19.281967 -19.281967 -0.071491841 -0.10674349 -0.03122136 -0.076510678 -19.281967 0 1038700 -19.281967 -19.281967 0.015303653 -0.02875341 0.016344839 0.05831953 -19.281967 0 1038800 -19.281967 -19.281967 0.040448259 0.063270503 0.045233601 0.012840672 -19.281967 0 1038900 -19.281967 -19.281967 0.0066040183 0.00068221376 0.013542409 0.0055874318 -19.281967 0 1039000 -19.281967 -19.281967 -0.00063497534 0.0004569231 -0.001150172 -0.0012116771 -19.281967 0 1039100 -19.281967 -19.281967 -7.308088e-06 -9.6080094e-05 5.5806577e-05 1.8349253e-05 -19.281967 0 1039182 -19.281967 -19.281967 -5.6169508e-09 -8.3768254e-08 -3.7711797e-08 1.046292e-07 -19.281967 0 Loop time of 6.62938 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2804326542 -19.2819674811 -19.2819674811 Force two-norm initial, final = 0.219543 3.96729e-08 Force max component initial, final = 0.20892 8.87786e-09 Final line search alpha, max atom move = 0.5 4.43893e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3716 | 6.3716 | 6.3716 | 0.0 | 96.11 Neigh | 0.051933 | 0.051933 | 0.051933 | 0.0 | 0.78 Comm | 0.053755 | 0.053755 | 0.053755 | 0.0 | 0.81 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.00 Modify | 0.0011423 | 0.0011423 | 0.0011423 | 0.0 | 0.02 Other | | 0.1507 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43566 ave 43566 max 43566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43566 Ave neighs/atom = 375.569 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039182 -19.263954 -19.263954 21.226272 7.807004 -4.5483302 60.420144 -19.263954 0 1039200 -19.265793 -19.265793 -0.55805357 2.1921476 -2.9308236 -0.93548472 -19.265793 0 1039300 -19.266103 -19.266103 4.1942143 7.6750987 5.6535663 -0.74602195 -19.266103 0 1039400 -19.266111 -19.266111 0.031099904 0.044106888 0.029204088 0.019988737 -19.266111 0 1039500 -19.266111 -19.266111 -0.021470546 -0.0088369095 -0.018306146 -0.037268582 -19.266111 0 1039600 -19.266111 -19.266111 0.007126025 0.0084034249 0.010007749 0.002966901 -19.266111 0 1039700 -19.266111 -19.266111 -0.00025950343 0.0019329643 0.0021842432 -0.0048957178 -19.266111 0 1039800 -19.266111 -19.266111 -0.00018467466 -5.3103699e-05 -2.9064909e-05 -0.00047185536 -19.266111 0 1039888 -19.266111 -19.266111 2.3046795e-07 1.2158488e-06 -1.214255e-06 6.8981009e-07 -19.266111 0 Loop time of 4.51356 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2639543678 -19.2661106935 -19.2661106935 Force two-norm initial, final = 0.261304 5.42713e-07 Force max component initial, final = 0.253883 1.43513e-07 Final line search alpha, max atom move = 0.5 7.17565e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3185 | 4.3185 | 4.3185 | 0.0 | 95.68 Neigh | 0.055273 | 0.055273 | 0.055273 | 0.0 | 1.22 Comm | 0.037602 | 0.037602 | 0.037602 | 0.0 | 0.83 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.02 Other | | 0.1013 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43786 ave 43786 max 43786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43786 Ave neighs/atom = 377.466 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039888 -19.24737 -19.24737 22.498457 5.0398637 -2.6126998 65.068207 -19.24737 0 1039900 -19.249293 -19.249293 -15.019807 -14.843957 -16.059148 -14.156317 -19.249293 0 1040000 -19.249746 -19.249746 2.1069511 7.609444 -0.17324354 -1.1153472 -19.249746 0 1040100 -19.249757 -19.249757 -0.36422031 -0.82189378 -0.18578947 -0.08497767 -19.249757 0 1040200 -19.249763 -19.249763 -0.042170905 0.21434298 -0.34088785 3.2155093e-05 -19.249763 0 1040300 -19.24977 -19.24977 -0.22511619 -0.24178879 -0.24810152 -0.18545825 -19.24977 0 1040400 -19.24977 -19.24977 0.0063257641 0.081809594 -0.028661702 -0.0341706 -19.24977 0 1040500 -19.24977 -19.24977 -0.0072946281 0.08055772 -0.035149174 -0.067292431 -19.24977 0 1040600 -19.249771 -19.249771 0.0056173201 -3.9079281e-05 -0.005847781 0.02273882 -19.249771 0 1040700 -19.249771 -19.249771 0.0079605762 0.042759446 -0.0067180798 -0.012159637 -19.249771 0 1040800 -19.249771 -19.249771 0.0012972038 -0.00014940269 -0.00092933899 0.004970353 -19.249771 0 1040900 -19.249771 -19.249771 3.418587e-05 4.1710494e-05 0.00012722611 -6.6378994e-05 -19.249771 0 1040945 -19.249771 -19.249771 2.5623932e-08 4.0756695e-07 1.4300453e-07 -4.7369969e-07 -19.249771 0 Loop time of 6.61723 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2473697805 -19.2497706271 -19.2497706271 Force two-norm initial, final = 0.279417 1.16222e-07 Force max component initial, final = 0.273571 2.22762e-08 Final line search alpha, max atom move = 0.5 1.11381e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3456 | 6.3456 | 6.3456 | 0.0 | 95.90 Neigh | 0.066168 | 0.066168 | 0.066168 | 0.0 | 1.00 Comm | 0.054241 | 0.054241 | 0.054241 | 0.0 | 0.82 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.00 Modify | 0.0012267 | 0.0012267 | 0.0012267 | 0.0 | 0.02 Other | | 0.1497 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 71 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040945 -19.231834 -19.231834 21.365579 1.7366562 -1.5291129 63.889193 -19.231834 0 1041000 -19.234008 -19.234008 -0.97915868 -2.074026 0.0065243487 -0.86997438 -19.234008 0 1041100 -19.234116 -19.234116 0.28575178 0.28449068 0.31826001 0.25450464 -19.234116 0 1041200 -19.234116 -19.234116 0.090200504 0.14816833 0.13864509 -0.016211899 -19.234116 0 1041300 -19.234116 -19.234116 0.0079121108 0.014406027 -0.00019474562 0.0095250515 -19.234116 0 1041400 -19.234117 -19.234117 -0.0091696914 -0.031955392 -0.018359657 0.022805975 -19.234117 0 1041500 -19.234117 -19.234117 -0.013969912 0.0020432991 -0.027901293 -0.016051741 -19.234117 0 1041600 -19.234117 -19.234117 0.00012504516 -0.00032313211 -0.00046915293 0.0011674205 -19.234117 0 1041700 -19.234117 -19.234117 -0.0055657149 -0.01211672 -0.012222976 0.007642552 -19.234117 0 1041753 -19.234117 -19.234117 5.1624955e-05 -0.00032946322 -0.00015340444 0.00063774253 -19.234117 0 Loop time of 5.06484 on 1 procs for 808 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2318335767 -19.2341166751 -19.2341166751 Force two-norm initial, final = 0.273595 3.09904e-06 Force max component initial, final = 0.268784 2.68283e-06 Final line search alpha, max atom move = 1 2.68283e-06 Iterations, force evaluations = 808 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8413 | 4.8413 | 4.8413 | 0.0 | 95.59 Neigh | 0.063376 | 0.063376 | 0.063376 | 0.0 | 1.25 Comm | 0.043438 | 0.043438 | 0.043438 | 0.0 | 0.86 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.00 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.02 Other | | 0.1156 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 69 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041753 -19.217826 -19.217826 19.806317 0.086889309 -0.71468794 60.046749 -19.217826 0 1041800 -19.219673 -19.219673 -0.97732074 -0.91652562 -1.1999447 -0.81549186 -19.219673 0 1041900 -19.21981 -19.21981 -0.71570371 -0.10694263 -1.1342145 -0.90595401 -19.21981 0 1042000 -19.219813 -19.219813 0.0056161415 -0.022017518 0.049830155 -0.010964212 -19.219813 0 1042100 -19.219813 -19.219813 -0.0040530422 -0.01359466 -0.0018580242 0.0032935577 -19.219813 0 1042200 -19.219813 -19.219813 0.02198175 0.024413016 0.029684006 0.011848227 -19.219813 0 1042300 -19.219813 -19.219813 -0.00096586886 -0.000670601 -0.00064537902 -0.0015816266 -19.219813 0 1042400 -19.219813 -19.219813 -0.0012642716 -0.0027644413 -0.0026301772 0.0016018036 -19.219813 0 1042500 -19.219813 -19.219813 3.7928304e-05 0.00012326995 -0.00038848592 0.00037900089 -19.219813 0 1042600 -19.219813 -19.219813 0.00024744 0.00036223548 -1.5655647e-05 0.00039574018 -19.219813 0 1042700 -19.219813 -19.219813 -6.2738522e-05 -9.3771926e-05 -3.8894471e-05 -5.5549169e-05 -19.219813 0 1042721 -19.219813 -19.219813 6.1338129e-05 -0.00013363307 3.3195908e-05 0.00028445154 -19.219813 0 Loop time of 6.02771 on 1 procs for 968 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2178256469 -19.2198133949 -19.2198133949 Force two-norm initial, final = 0.256999 1.3339e-06 Force max component initial, final = 0.252778 1.19741e-06 Final line search alpha, max atom move = 1 1.19741e-06 Iterations, force evaluations = 968 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7739 | 5.7739 | 5.7739 | 0.0 | 95.79 Neigh | 0.063723 | 0.063723 | 0.063723 | 0.0 | 1.06 Comm | 0.05084 | 0.05084 | 0.05084 | 0.0 | 0.84 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.0011308 | 0.0011308 | 0.0011308 | 0.0 | 0.02 Other | | 0.1379 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 71 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042721 -19.205546 -19.205546 17.773214 -0.99626258 -0.26230187 54.578208 -19.205546 0 1042800 -19.207136 -19.207136 -0.38998402 0.076883103 0.18970016 -1.4365353 -19.207136 0 1042900 -19.207172 -19.207172 -0.090725349 -0.1474 -0.026544296 -0.098231752 -19.207172 0 1043000 -19.207172 -19.207172 -0.0059189372 0.017197996 -0.040180514 0.0052257065 -19.207172 0 1043100 -19.207172 -19.207172 -0.00015586397 0.00052792657 -0.00023681707 -0.0007587014 -19.207172 0 1043200 -19.207172 -19.207172 -0.00094381178 -0.0010944982 -0.00018055103 -0.0015563861 -19.207172 0 1043300 -19.207172 -19.207172 -0.00070493068 -0.0011354154 -7.7066279e-05 -0.00090231034 -19.207172 0 1043400 -19.207172 -19.207172 -9.7268621e-05 -0.00015292671 -9.0106398e-06 -0.00012986851 -19.207172 0 1043427 -19.207172 -19.207172 -2.4016186e-07 -2.5674495e-07 -1.9063783e-07 -2.731028e-07 -19.207172 0 Loop time of 4.5055 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2055459662 -19.2071723314 -19.2071723314 Force two-norm initial, final = 0.233596 6.87208e-08 Force max component initial, final = 0.229897 1.54038e-08 Final line search alpha, max atom move = 0.5 7.70188e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3159 | 4.3159 | 4.3159 | 0.0 | 95.79 Neigh | 0.048155 | 0.048155 | 0.048155 | 0.0 | 1.07 Comm | 0.037628 | 0.037628 | 0.037628 | 0.0 | 0.84 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.02 Other | | 0.1028 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 54 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043427 -19.208129 -19.208129 -1.1996908 -0.28223862 0.43969559 -3.7565292 -19.208129 0 1043500 -19.208138 -19.208138 -0.053967614 -0.096653101 -0.0086585397 -0.056591202 -19.208138 0 1043600 -19.208138 -19.208138 -0.0037693752 0.002876378 -0.0075234245 -0.0066610791 -19.208138 0 1043700 -19.208138 -19.208138 -0.0008635709 0.00093733697 -0.0027134886 -0.00081456111 -19.208138 0 1043788 -19.208138 -19.208138 6.9001045e-07 8.2323134e-07 9.3694435e-07 3.0985567e-07 -19.208138 0 Loop time of 2.27219 on 1 procs for 361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2081290702 -19.2081380815 -19.2081380815 Force two-norm initial, final = 0.01623 6.53073e-08 Force max component initial, final = 0.0158325 1.18453e-08 Final line search alpha, max atom move = 0.5 5.92265e-09 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1964 | 2.1964 | 2.1964 | 0.0 | 96.66 Neigh | 0.0054688 | 0.0054688 | 0.0054688 | 0.0 | 0.24 Comm | 0.017829 | 0.017829 | 0.017829 | 0.0 | 0.78 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.00 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.02 Other | | 0.05203 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043788 -19.195991 -19.195991 15.309363 -1.7704555 0.039657609 47.658885 -19.195991 0 1043800 -19.196984 -19.196984 -11.111398 -10.664803 -12.016869 -10.652523 -19.196984 0 1043900 -19.197229 -19.197229 0.48185575 1.1475856 0.15039761 0.14758408 -19.197229 0 1044000 -19.197234 -19.197234 0.023468295 0.054661954 0.17024951 -0.15450658 -19.197234 0 1044100 -19.197236 -19.197236 -0.026167802 0.18396301 -0.24096392 -0.021502495 -19.197236 0 1044200 -19.197238 -19.197238 -0.12063194 -0.11940365 -0.27181838 0.029326205 -19.197238 0 1044300 -19.197238 -19.197238 0.0094500911 -0.074576542 0.056766498 0.046160317 -19.197238 0 1044400 -19.197238 -19.197238 0.015913744 0.00056140888 0.053747386 -0.006567564 -19.197238 0 1044500 -19.197238 -19.197238 0.00059625972 -0.016726807 -0.0072052077 0.025720794 -19.197238 0 1044600 -19.197238 -19.197238 0.0065989841 0.0050885775 0.0070319721 0.0076764029 -19.197238 0 1044700 -19.197238 -19.197238 0.002989438 0.0053361163 0.0075680453 -0.0039358476 -19.197238 0 1044800 -19.197238 -19.197238 -0.00062767149 0.00027711055 -0.00023719684 -0.0019229282 -19.197238 0 1044900 -19.197238 -19.197238 -1.8433521e-05 -0.00067360401 0.0011522226 -0.0005339192 -19.197238 0 1045000 -19.197238 -19.197238 1.2001444e-05 7.3484747e-06 1.5973151e-05 1.2682706e-05 -19.197238 0 1045057 -19.197238 -19.197238 1.029148e-05 2.6326144e-06 1.4349904e-05 1.3891921e-05 -19.197238 0 Loop time of 7.83867 on 1 procs for 1269 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1959913749 -19.1972383024 -19.1972383024 Force two-norm initial, final = 0.204114 9.18441e-08 Force max component initial, final = 0.200858 6.0505e-08 Final line search alpha, max atom move = 1 6.0505e-08 Iterations, force evaluations = 1269 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5395 | 7.5395 | 7.5395 | 0.0 | 96.18 Neigh | 0.053366 | 0.053366 | 0.053366 | 0.0 | 0.68 Comm | 0.063937 | 0.063937 | 0.063937 | 0.0 | 0.82 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.0013924 | 0.0013924 | 0.0013924 | 0.0 | 0.02 Other | | 0.1802 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 57 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045057 -19.187123 -19.187123 12.781206 -2.2762154 0.081546188 40.538288 -19.187123 0 1045100 -19.187989 -19.187989 -0.35412998 -0.424675 -0.23880885 -0.39890609 -19.187989 0 1045200 -19.188034 -19.188034 0.044077467 -0.045461615 0.05002892 0.1276651 -19.188034 0 1045300 -19.188035 -19.188035 -0.0301362 -0.011507111 0.016117645 -0.095019135 -19.188035 0 1045400 -19.188036 -19.188036 -0.031602697 -0.064696696 -0.085944908 0.055833514 -19.188036 0 1045500 -19.188036 -19.188036 -0.0048766985 -0.023545451 -0.011312268 0.020227624 -19.188036 0 1045600 -19.188036 -19.188036 0.0035605306 0.0035298254 0.0021875659 0.0049642004 -19.188036 0 1045700 -19.188036 -19.188036 0.0011478317 0.0014308319 0.0022138807 -0.00020121765 -19.188036 0 1045800 -19.188036 -19.188036 -1.4088787e-05 5.8183963e-05 3.2235162e-05 -0.00013268549 -19.188036 0 1045900 -19.188036 -19.188036 -1.8599327e-05 -1.8222247e-05 -1.9954535e-05 -1.7621198e-05 -19.188036 0 1046000 -19.188036 -19.188036 -2.1692636e-07 -2.8424889e-06 -2.6813974e-06 4.8731072e-06 -19.188036 0 1046100 -19.188036 -19.188036 1.5931574e-06 1.2879476e-06 1.4954841e-06 1.9960405e-06 -19.188036 0 1046114 -19.188036 -19.188036 -2.0429317e-09 5.2932985e-09 -9.8746764e-09 -1.5474174e-09 -19.188036 0 Loop time of 6.65755 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1871230975 -19.1880362178 -19.1880362178 Force two-norm initial, final = 0.173805 1.44995e-09 Force max component initial, final = 0.170935 4.18138e-10 Final line search alpha, max atom move = 0.5 2.09069e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4246 | 6.4246 | 6.4246 | 0.0 | 96.50 Neigh | 0.026978 | 0.026978 | 0.026978 | 0.0 | 0.41 Comm | 0.05259 | 0.05259 | 0.05259 | 0.0 | 0.79 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.00 Modify | 0.0011485 | 0.0011485 | 0.0011485 | 0.0 | 0.02 Other | | 0.152 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046114 -19.179828 -19.179828 10.447433 -2.3948396 0.18015332 33.556986 -19.179828 0 1046200 -19.180454 -19.180454 0.083730904 0.12864453 -0.070248655 0.19279683 -19.180454 0 1046300 -19.180461 -19.180461 0.00015307756 0.018319606 -0.012896228 -0.0049641462 -19.180461 0 1046400 -19.180461 -19.180461 -0.019881379 -0.063848136 0.019006038 -0.014802038 -19.180461 0 1046500 -19.180461 -19.180461 -0.041573842 -0.017266829 -0.032734107 -0.07472059 -19.180461 0 1046600 -19.180461 -19.180461 -0.0010454528 -0.0028757083 -0.00041716599 0.00015651595 -19.180461 0 1046700 -19.180461 -19.180461 0.0033800304 0.00081789187 0.0045148635 0.0048073358 -19.180461 0 1046800 -19.180461 -19.180461 -1.2815951e-05 0.00073140704 -0.00085771086 8.7855958e-05 -19.180461 0 1046820 -19.180461 -19.180461 4.8716802e-07 3.5368755e-06 7.8653152e-06 -9.9406867e-06 -19.180461 0 Loop time of 4.46273 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1798276089 -19.1804608224 -19.1804608224 Force two-norm initial, final = 0.144032 8.33559e-07 Force max component initial, final = 0.141561 1.4938e-07 Final line search alpha, max atom move = 0.5 7.46902e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2925 | 4.2925 | 4.2925 | 0.0 | 96.19 Neigh | 0.032543 | 0.032543 | 0.032543 | 0.0 | 0.73 Comm | 0.03586 | 0.03586 | 0.03586 | 0.0 | 0.80 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.02 Other | | 0.1009 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046820 -19.174023 -19.174023 8.3000991 -2.1242485 0.22908258 26.795463 -19.174023 0 1046900 -19.174421 -19.174421 0.15838007 0.32533765 0.066219462 0.083583087 -19.174421 0 1047000 -19.174426 -19.174426 0.063561361 0.042749003 0.17678606 -0.028850977 -19.174426 0 1047100 -19.174428 -19.174428 -0.16529465 -0.12918908 -0.31387226 -0.052822622 -19.174428 0 1047200 -19.174431 -19.174431 0.011939201 -0.10775119 0.15591527 -0.012346481 -19.174431 0 1047300 -19.174432 -19.174432 0.029497139 0.096926747 -0.052674277 0.044238946 -19.174432 0 1047400 -19.174432 -19.174432 0.0042888981 0.012841619 0.024394665 -0.024369589 -19.174432 0 1047500 -19.174432 -19.174432 0.00019614165 0.0057413493 -0.0068349274 0.0016820031 -19.174432 0 1047600 -19.174432 -19.174432 7.8489545e-05 -0.0013657301 0.0023010328 -0.00069983403 -19.174432 0 1047700 -19.174432 -19.174432 -1.0378352e-05 -1.1895501e-05 -1.8446437e-05 -7.9311751e-07 -19.174432 0 1047703 -19.174432 -19.174432 -3.3677273e-06 -2.9746547e-06 -3.7359955e-06 -3.3925316e-06 -19.174432 0 Loop time of 5.64595 on 1 procs for 883 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1740232793 -19.1744323176 -19.1744323176 Force two-norm initial, final = 0.115092 2.68657e-08 Force max component initial, final = 0.11308 1.57706e-08 Final line search alpha, max atom move = 1 1.57706e-08 Iterations, force evaluations = 883 1765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4465 | 5.4465 | 5.4465 | 0.0 | 96.47 Neigh | 0.025191 | 0.025191 | 0.025191 | 0.0 | 0.45 Comm | 0.044331 | 0.044331 | 0.044331 | 0.0 | 0.79 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.02 Other | | 0.1287 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047703 -19.169631 -19.169631 6.271701 -1.6602797 0.16661442 20.308768 -19.169631 0 1047800 -19.169868 -19.169868 0.49536229 0.82525724 0.82938151 -0.16855187 -19.169868 0 1047900 -19.169869 -19.169869 0.0142183 0.02247683 0.022633052 -0.0024549816 -19.169869 0 1048000 -19.169869 -19.169869 0.082974017 0.12360456 0.12278944 0.002528052 -19.169869 0 1048100 -19.169869 -19.169869 0.013184009 0.0087364599 0.011581036 0.019234529 -19.169869 0 1048200 -19.169869 -19.169869 4.5665216e-05 3.0045294e-05 9.7619783e-05 9.3305716e-06 -19.169869 0 1048239 -19.169869 -19.169869 0.0008188077 0.00089400073 0.0013544871 0.00020793531 -19.169869 0 Loop time of 3.22333 on 1 procs for 536 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1696309758 -19.1698688759 -19.1698688759 Force two-norm initial, final = 0.087252 7.00327e-06 Force max component initial, final = 0.0857315 5.71906e-06 Final line search alpha, max atom move = 1 5.71906e-06 Iterations, force evaluations = 536 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1009 | 3.1009 | 3.1009 | 0.0 | 96.20 Neigh | 0.022621 | 0.022621 | 0.022621 | 0.0 | 0.70 Comm | 0.026174 | 0.026174 | 0.026174 | 0.0 | 0.81 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.00 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.02 Other | | 0.07297 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048239 -19.166588 -19.166588 4.1659646 -1.3805859 0.067479684 13.811 -19.166588 0 1048300 -19.1667 -19.1667 -0.25532379 -0.20808944 -0.36499288 -0.19288906 -19.1667 0 1048400 -19.166702 -19.166702 -0.22456401 -0.65890642 -0.0066505369 -0.0081350661 -19.166702 0 1048500 -19.166702 -19.166702 -0.045865589 -0.06104984 -0.13341645 0.056869527 -19.166702 0 1048600 -19.166702 -19.166702 -0.0012759663 -0.0089009526 0.0014937002 0.0035793536 -19.166702 0 1048700 -19.166702 -19.166702 0.004505004 0.0018090356 0.0026266502 0.0090793262 -19.166702 0 1048800 -19.166702 -19.166702 4.1607563e-05 0.0053536731 0.00074775081 -0.0059766013 -19.166702 0 1048900 -19.166702 -19.166702 -0.0022338144 -0.0015688735 -0.0041896696 -0.00094290022 -19.166702 0 1048957 -19.166702 -19.166702 7.4763922e-05 -0.00013628393 0.00024753224 0.00011304345 -19.166702 0 Loop time of 4.416 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1665884656 -19.1667023186 -19.1667023186 Force two-norm initial, final = 0.0594564 1.61501e-06 Force max component initial, final = 0.0583157 1.04534e-06 Final line search alpha, max atom move = 0.5 5.22668e-07 Iterations, force evaluations = 718 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2631 | 4.2631 | 4.2631 | 0.0 | 96.54 Neigh | 0.015104 | 0.015104 | 0.015104 | 0.0 | 0.34 Comm | 0.035331 | 0.035331 | 0.035331 | 0.0 | 0.80 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.02 Other | | 0.1015 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048957 -19.164854 -19.164854 2.2983612 -0.79921377 -0.0716644 7.7659618 -19.164854 0 1049000 -19.164889 -19.164889 0.83108357 0.52632578 1.7934648 0.17346013 -19.164889 0 1049100 -19.16489 -19.16489 0.043408978 0.076727653 0.072110852 -0.01861157 -19.16489 0 1049200 -19.164891 -19.164891 -0.0087307785 0.061099077 0.013300649 -0.10059206 -19.164891 0 1049300 -19.164891 -19.164891 -0.0067341145 0.099317196 -0.060582633 -0.058936907 -19.164891 0 1049400 -19.164891 -19.164891 0.0029200618 0.0059889335 0.0020253972 0.00074585487 -19.164891 0 1049500 -19.164891 -19.164891 5.9959956e-07 -1.1060247e-05 -1.2425879e-06 1.4101633e-05 -19.164891 0 1049599 -19.164891 -19.164891 -4.9147918e-07 -1.8551675e-07 -2.5049241e-06 1.2160033e-06 -19.164891 0 Loop time of 3.90785 on 1 procs for 642 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1648536504 -19.1648907648 -19.1648907648 Force two-norm initial, final = 0.0334547 1.22627e-08 Force max component initial, final = 0.0327964 1.05794e-08 Final line search alpha, max atom move = 1 1.05794e-08 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7793 | 3.7793 | 3.7793 | 0.0 | 96.71 Neigh | 0.0070112 | 0.0070112 | 0.0070112 | 0.0 | 0.18 Comm | 0.031093 | 0.031093 | 0.031093 | 0.0 | 0.80 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.00 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.02 Other | | 0.08966 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049599 -19.164407 -19.164407 0.7998307 0.12884272 0.031023928 2.2396255 -19.164407 0 1049600 -19.164407 -19.164407 -0.40912645 -0.51033864 -0.54534061 -0.17170009 -19.164407 0 1049700 -19.16441 -19.16441 0.0071084182 -0.033826751 0.024909155 0.03024285 -19.16441 0 1049800 -19.16441 -19.16441 0.012424437 -0.016172495 -0.0026229416 0.056068747 -19.16441 0 1049900 -19.16441 -19.16441 -0.0068939027 -0.0033189098 -0.015858847 -0.0015039508 -19.16441 0 1050000 -19.16441 -19.16441 -0.0046246655 -0.0043317617 -0.0051244517 -0.0044177831 -19.16441 0 1050034 -19.16441 -19.16441 0.0010968097 0.0015307231 -0.00041333616 0.002173042 -19.16441 0 Loop time of 2.651 on 1 procs for 435 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1644068065 -19.1644097245 -19.1644097245 Force two-norm initial, final = 0.00959996 1.14378e-05 Force max component initial, final = 0.00945904 9.17787e-06 Final line search alpha, max atom move = 1 9.17787e-06 Iterations, force evaluations = 435 869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5647 | 2.5647 | 2.5647 | 0.0 | 96.74 Neigh | 0.003489 | 0.003489 | 0.003489 | 0.0 | 0.13 Comm | 0.02107 | 0.02107 | 0.02107 | 0.0 | 0.79 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.02 Other | | 0.06118 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050034 -19.165225 -19.165225 -0.93447692 0.41507705 0.090182943 -3.3086907 -19.165225 0 1050100 -19.165232 -19.165232 0.014669018 -0.029442831 0.14216224 -0.068712352 -19.165232 0 1050200 -19.165232 -19.165232 0.00094734052 -0.0006972848 0.0054340719 -0.0018947655 -19.165232 0 1050300 -19.165232 -19.165232 0.0017931878 -0.00099919234 0.0016978192 0.0046809364 -19.165232 0 1050387 -19.165232 -19.165232 2.1400333e-05 8.0698032e-06 5.5329109e-06 5.0598285e-05 -19.165232 0 Loop time of 2.19936 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1652248862 -19.1652322363 -19.1652322363 Force two-norm initial, final = 0.0143093 5.08603e-07 Force max component initial, final = 0.0139747 2.13708e-07 Final line search alpha, max atom move = 0.5 1.06854e-07 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1267 | 2.1267 | 2.1267 | 0.0 | 96.69 Neigh | 0.004426 | 0.004426 | 0.004426 | 0.0 | 0.20 Comm | 0.01725 | 0.01725 | 0.01725 | 0.0 | 0.78 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.02 Other | | 0.05056 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050387 -19.167326 -19.167326 -2.7131679 0.76657616 0.054165772 -8.9602457 -19.167326 0 1050400 -19.167367 -19.167367 0.18299443 0.12066914 0.21013371 0.21818045 -19.167367 0 1050500 -19.167377 -19.167377 -0.0020313934 0.0079591343 0.0011599781 -0.015213293 -19.167377 0 1050600 -19.167377 -19.167377 -0.00017192691 -0.0014018686 -0.004190524 0.0050766118 -19.167377 0 1050700 -19.167377 -19.167377 0.0074265663 -0.00098830836 0.0074425117 0.015825496 -19.167377 0 1050800 -19.167377 -19.167377 -0.00022239107 -0.00045813065 -0.00031487414 0.00010583159 -19.167377 0 1050900 -19.167377 -19.167377 1.1006619e-05 5.5038147e-06 1.1442564e-06 2.6371787e-05 -19.167377 0 1051000 -19.167377 -19.167377 5.7590773e-08 6.333742e-07 -1.7378053e-07 -2.8682135e-07 -19.167377 0 1051100 -19.167377 -19.167377 -4.2018686e-09 -3.4656416e-09 -2.5091446e-09 -6.6308197e-09 -19.167377 0 1051135 -19.167377 -19.167377 -5.5894993e-09 -4.7598916e-09 -5.4575095e-09 -6.5510968e-09 -19.167377 0 Loop time of 4.68795 on 1 procs for 748 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1673258805 -19.1673771739 -19.1673771739 Force two-norm initial, final = 0.0385243 4.13522e-11 Force max component initial, final = 0.0378432 2.76682e-11 Final line search alpha, max atom move = 1 2.76682e-11 Iterations, force evaluations = 748 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.533 | 4.533 | 4.533 | 0.0 | 96.69 Neigh | 0.010432 | 0.010432 | 0.010432 | 0.0 | 0.22 Comm | 0.036203 | 0.036203 | 0.036203 | 0.0 | 0.77 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.02 Other | | 0.1073 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051135 -19.170746 -19.170746 -4.5121325 1.1507554 -0.28388781 -14.403265 -19.170746 0 1051200 -19.170877 -19.170877 0.31273854 0.39469669 0.40978722 0.1337317 -19.170877 0 1051300 -19.170881 -19.170881 0.0066855235 0.010332911 0.008832766 0.0008908939 -19.170881 0 1051400 -19.170881 -19.170881 0.0051831271 -0.006285011 -0.018535559 0.040369951 -19.170881 0 1051490 -19.170881 -19.170881 -2.8514219e-07 3.6955169e-06 -5.9523359e-06 1.4013925e-06 -19.170881 0 Loop time of 2.23869 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1707456874 -19.1708812618 -19.1708812618 Force two-norm initial, final = 0.0619027 5.30514e-07 Force max component initial, final = 0.0608247 1.26241e-07 Final line search alpha, max atom move = 0.5 6.31205e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1567 | 2.1567 | 2.1567 | 0.0 | 96.34 Neigh | 0.013327 | 0.013327 | 0.013327 | 0.0 | 0.60 Comm | 0.017832 | 0.017832 | 0.017832 | 0.0 | 0.80 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.02 Other | | 0.05037 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051490 -19.175542 -19.175542 -6.0515483 1.6527888 -0.1052377 -19.702196 -19.175542 0 1051500 -19.175721 -19.175721 -2.000914 -1.2763904 0.20930469 -4.9356563 -19.175721 0 1051600 -19.175793 -19.175793 0.18169437 -0.28058285 -0.0756565 0.90132247 -19.175793 0 1051700 -19.175796 -19.175796 0.16988733 0.32172893 0.24761773 -0.05968467 -19.175796 0 1051800 -19.175797 -19.175797 -0.24129242 -0.25083258 -0.1973529 -0.27569179 -19.175797 0 1051900 -19.175798 -19.175798 -0.048864928 0.11937373 -0.23524089 -0.030727633 -19.175798 0 1052000 -19.175798 -19.175798 0.0077656118 -0.0069085952 0.015203523 0.015001907 -19.175798 0 1052100 -19.175799 -19.175799 -0.00027925198 -0.0079725022 0.0018992295 0.0052355168 -19.175799 0 1052200 -19.175799 -19.175799 -0.00020950803 -0.0016956762 0.0015064811 -0.00043932895 -19.175799 0 1052300 -19.175799 -19.175799 -0.00028325643 -0.00060589933 0.00047581839 -0.00071968835 -19.175799 0 1052400 -19.175799 -19.175799 -0.00057467905 -0.00047361612 -0.0013374691 8.7048063e-05 -19.175799 0 1052500 -19.175799 -19.175799 -4.5870526e-05 0.00019492665 -0.00012930797 -0.00020323026 -19.175799 0 1052600 -19.175799 -19.175799 0.00028038173 0.00071507317 0.00062987721 -0.00050380518 -19.175799 0 1052700 -19.175799 -19.175799 0.00024320801 4.9614236e-05 6.1516552e-05 0.00061849323 -19.175799 0 1052797 -19.175799 -19.175799 2.3684321e-05 -2.788055e-05 -2.8792897e-05 0.00012772641 -19.175799 0 Loop time of 8.36818 on 1 procs for 1307 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1755415655 -19.1757985191 -19.1757985191 Force two-norm initial, final = 0.0846825 5.74231e-07 Force max component initial, final = 0.0831861 5.39281e-07 Final line search alpha, max atom move = 1 5.39281e-07 Iterations, force evaluations = 1307 2611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0796 | 8.0796 | 8.0796 | 0.0 | 96.55 Neigh | 0.029972 | 0.029972 | 0.029972 | 0.0 | 0.36 Comm | 0.06542 | 0.06542 | 0.06542 | 0.0 | 0.78 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.001466 | 0.001466 | 0.001466 | 0.0 | 0.02 Other | | 0.1914 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052797 -19.181777 -19.181777 -7.895169 1.8014669 -0.32207521 -25.164899 -19.181777 0 1052800 -19.181803 -19.181803 1.8093151 -4.2355019 -1.7329138 11.396361 -19.181803 0 1052900 -19.182185 -19.182185 -0.69148915 -0.046473975 -0.10828126 -1.9197122 -19.182185 0 1053000 -19.1822 -19.1822 -0.22388102 0.1031174 -0.80710656 0.032346091 -19.1822 0 1053100 -19.182201 -19.182201 -0.036635441 -0.071184986 -0.05327629 0.014554953 -19.182201 0 1053200 -19.182201 -19.182201 -0.0037125673 -0.0010154339 -0.0096167741 -0.00050549394 -19.182201 0 1053300 -19.182201 -19.182201 0.0021271352 0.008201002 0.013435639 -0.015255235 -19.182201 0 1053353 -19.182201 -19.182201 0.0001166991 -0.00025476964 -0.00059446611 0.0011993331 -19.182201 0 Loop time of 3.58915 on 1 procs for 556 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1817767596 -19.182200683 -19.182200683 Force two-norm initial, final = 0.108038 6.13036e-06 Force max component initial, final = 0.106224 5.06248e-06 Final line search alpha, max atom move = 1 5.06248e-06 Iterations, force evaluations = 556 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4333 | 3.4333 | 3.4333 | 0.0 | 95.66 Neigh | 0.044219 | 0.044219 | 0.044219 | 0.0 | 1.23 Comm | 0.030017 | 0.030017 | 0.030017 | 0.0 | 0.84 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.00 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.02 Other | | 0.08084 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053353 -19.189538 -19.189538 -9.4938577 1.8548987 -0.074324465 -30.262147 -19.189538 0 1053400 -19.190121 -19.190121 0.096982094 0.89206763 -2.9872177 2.3860964 -19.190121 0 1053500 -19.190165 -19.190165 0.051346445 0.044828546 -0.11228147 0.22149226 -19.190165 0 1053600 -19.190166 -19.190166 0.044161842 -0.067189441 0.15937011 0.040304862 -19.190166 0 1053700 -19.190167 -19.190167 0.15322436 0.1587605 0.18254479 0.1183678 -19.190167 0 1053800 -19.190168 -19.190168 0.0047059907 0.0027992116 0.0067437466 0.0045750138 -19.190168 0 1053878 -19.190168 -19.190168 0.00029594326 -0.00021311344 1.248819e-05 0.001088455 -19.190168 0 Loop time of 3.3061 on 1 procs for 525 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1895375401 -19.1901676755 -19.1901676755 Force two-norm initial, final = 0.129823 4.94488e-06 Force max component initial, final = 0.127698 4.59296e-06 Final line search alpha, max atom move = 1 4.59296e-06 Iterations, force evaluations = 525 1049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1524 | 3.1524 | 3.1524 | 0.0 | 95.35 Neigh | 0.0487 | 0.0487 | 0.0487 | 0.0 | 1.47 Comm | 0.028894 | 0.028894 | 0.028894 | 0.0 | 0.87 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.00 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.02 Other | | 0.07542 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053878 -19.198904 -19.198904 -11.059651 1.8898991 0.15773185 -35.226583 -19.198904 0 1053900 -19.199634 -19.199634 5.9346882 2.6269376 6.9010408 8.2760863 -19.199634 0 1054000 -19.199776 -19.199776 0.093744034 0.016638555 0.092710867 0.17188268 -19.199776 0 1054100 -19.199781 -19.199781 -0.11263102 -0.20548288 -0.17273986 0.040329678 -19.199781 0 1054200 -19.199781 -19.199781 -0.023567246 0.056546644 -0.050138028 -0.077110354 -19.199781 0 1054300 -19.199781 -19.199781 -0.0078990918 0.006418066 -0.0086929307 -0.021422411 -19.199781 0 1054400 -19.199781 -19.199781 0.019614126 0.024648609 0.015104883 0.019088885 -19.199781 0 1054500 -19.199781 -19.199781 -0.0010371181 -0.001417744 -0.0032170439 0.0015234336 -19.199781 0 1054600 -19.199781 -19.199781 0.00083275621 0.0004766092 0.00078582358 0.0012358358 -19.199781 0 1054700 -19.199781 -19.199781 -5.3237473e-05 9.7199029e-06 -1.3313449e-05 -0.00015611887 -19.199781 0 1054800 -19.199781 -19.199781 5.3113642e-08 -5.8512322e-08 8.6477342e-08 1.313759e-07 -19.199781 0 1054829 -19.199781 -19.199781 -3.5990498e-10 -1.5438059e-09 -2.0369065e-10 6.6778162e-10 -19.199781 0 Loop time of 5.94156 on 1 procs for 951 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1989042158 -19.1997809576 -19.1997809576 Force two-norm initial, final = 0.15105 1.36435e-11 Force max component initial, final = 0.148587 6.50849e-12 Final line search alpha, max atom move = 0.5 3.25425e-12 Iterations, force evaluations = 951 1899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6987 | 5.6987 | 5.6987 | 0.0 | 95.91 Neigh | 0.056423 | 0.056423 | 0.056423 | 0.0 | 0.95 Comm | 0.049644 | 0.049644 | 0.049644 | 0.0 | 0.84 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.02 Other | | 0.1356 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 61 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054829 -19.20994 -19.20994 -12.859543 1.3895675 0.12898656 -40.097183 -19.20994 0 1054900 -19.211067 -19.211067 -0.44107213 -3.3161999 1.0047715 0.98821193 -19.211067 0 1055000 -19.211101 -19.211101 0.22064306 0.36742424 0.50817009 -0.21366516 -19.211101 0 1055100 -19.211102 -19.211102 -0.0092635127 0.0088504237 -0.025696741 -0.010944221 -19.211102 0 1055200 -19.211102 -19.211102 -0.022481472 -0.033980094 -0.010462946 -0.023001377 -19.211102 0 1055300 -19.211102 -19.211102 -0.00014290529 0.00013186344 -0.00087470112 0.00031412183 -19.211102 0 1055400 -19.211102 -19.211102 6.2906799e-05 -0.00012977746 0.00015120321 0.00016729465 -19.211102 0 1055500 -19.211102 -19.211102 3.0075347e-05 6.3969376e-05 1.3016294e-05 1.3240371e-05 -19.211102 0 1055523 -19.211102 -19.211102 -1.9791185e-05 6.1983191e-05 -5.5147287e-05 -6.620946e-05 -19.211102 0 Loop time of 4.353 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2099399089 -19.2111018105 -19.2111018105 Force two-norm initial, final = 0.171767 4.50249e-07 Force max component initial, final = 0.169054 2.7915e-07 Final line search alpha, max atom move = 1 2.7915e-07 Iterations, force evaluations = 694 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1414 | 4.1414 | 4.1414 | 0.0 | 95.14 Neigh | 0.072871 | 0.072871 | 0.072871 | 0.0 | 1.67 Comm | 0.038411 | 0.038411 | 0.038411 | 0.0 | 0.88 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.02 Other | | 0.0994 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 82 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055523 -19.222658 -19.222658 -14.792065 0.52460199 0.12061171 -45.021409 -19.222658 0 1055600 -19.224094 -19.224094 1.4656717 4.0852118 -2.0526489 2.3644523 -19.224094 0 1055700 -19.224125 -19.224125 0.073889495 -0.21621774 0.86125172 -0.4233655 -19.224125 0 1055800 -19.224127 -19.224127 0.0090939451 0.0081723133 -0.010876947 0.029986469 -19.224127 0 1055900 -19.224127 -19.224127 -0.0012073616 0.0045456169 -0.011605592 0.0034378906 -19.224127 0 1056000 -19.224127 -19.224127 -0.00013911165 0.00054642238 -0.0003541982 -0.00060955913 -19.224127 0 1056100 -19.224127 -19.224127 1.9117992e-05 1.0000727e-05 -1.2893644e-05 6.0246895e-05 -19.224127 0 1056185 -19.224127 -19.224127 6.020796e-08 6.0965024e-08 1.3278576e-07 -1.3126906e-08 -19.224127 0 Loop time of 4.21527 on 1 procs for 662 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2226576935 -19.2241269882 -19.2241269882 Force two-norm initial, final = 0.192666 6.31147e-10 Force max component initial, final = 0.189716 5.59256e-10 Final line search alpha, max atom move = 1 5.59256e-10 Iterations, force evaluations = 662 1323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0129 | 4.0129 | 4.0129 | 0.0 | 95.20 Neigh | 0.06866 | 0.06866 | 0.06866 | 0.0 | 1.63 Comm | 0.036739 | 0.036739 | 0.036739 | 0.0 | 0.87 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.02 Other | | 0.09609 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 77 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056185 -19.236956 -19.236956 -15.951693 -0.37622673 0.57542397 -48.054276 -19.236956 0 1056200 -19.238364 -19.238364 1.6356589 -5.7832194 15.093693 -4.4034971 -19.238364 0 1056300 -19.23869 -19.23869 -0.13084431 0.28710302 -0.049691666 -0.62994427 -19.23869 0 1056400 -19.238694 -19.238694 -0.015907919 -0.041416154 0.018028541 -0.024336142 -19.238694 0 1056500 -19.238694 -19.238694 -0.049791804 -0.0031800407 -0.073175306 -0.073020067 -19.238694 0 1056600 -19.238694 -19.238694 -0.013341206 -0.027852277 -0.008634503 -0.0035368384 -19.238694 0 1056700 -19.238694 -19.238694 -0.0065728002 -0.010853908 -0.0046030428 -0.0042614501 -19.238694 0 1056800 -19.238694 -19.238694 -0.0098638505 -0.0082515093 -0.016014133 -0.0053259089 -19.238694 0 1056900 -19.238694 -19.238694 -4.8216038e-06 -6.5823539e-05 4.2373716e-05 8.9850115e-06 -19.238694 0 1057000 -19.238694 -19.238694 0.00034966728 0.0002593906 0.00039740461 0.00039220663 -19.238694 0 1057024 -19.238694 -19.238694 2.6583666e-05 0.0001158644 3.1474179e-05 -6.7587575e-05 -19.238694 0 Loop time of 5.28306 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2369560158 -19.2386940033 -19.2386940033 Force two-norm initial, final = 0.205683 5.80824e-07 Force max component initial, final = 0.202378 4.87606e-07 Final line search alpha, max atom move = 1 4.87606e-07 Iterations, force evaluations = 839 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0524 | 5.0524 | 5.0524 | 0.0 | 95.63 Neigh | 0.06518 | 0.06518 | 0.06518 | 0.0 | 1.23 Comm | 0.044176 | 0.044176 | 0.044176 | 0.0 | 0.84 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.02 Other | | 0.1202 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 67 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057024 -19.252453 -19.252453 -16.949368 -2.0328365 1.1720335 -49.987302 -19.252453 0 1057100 -19.254351 -19.254351 -0.40905911 -0.69480321 -0.43700424 -0.095369877 -19.254351 0 1057200 -19.254379 -19.254379 -0.12434331 -0.082830256 -0.070894829 -0.21930486 -19.254379 0 1057300 -19.25438 -19.25438 -0.020129416 0.017791907 0.068094615 -0.14627477 -19.25438 0 1057400 -19.254381 -19.254381 -0.011763507 -0.018331032 -0.0075636827 -0.0093958049 -19.254381 0 1057500 -19.254381 -19.254381 0.0043142487 0.0029881863 0.0048589554 0.0050956045 -19.254381 0 1057600 -19.254381 -19.254381 0.0022441891 -0.011907506 0.0098921836 0.0087478897 -19.254381 0 1057700 -19.254381 -19.254381 0.00015836889 -0.0016523252 -0.0012572883 0.0033847202 -19.254381 0 1057800 -19.254381 -19.254381 4.4440272e-05 0.00014763017 3.7155391e-05 -5.1464743e-05 -19.254381 0 1057900 -19.254381 -19.254381 -0.00012904331 -0.00012524184 -2.3305632e-05 -0.00023858246 -19.254381 0 1058000 -19.254381 -19.254381 1.6143089e-05 1.1787357e-05 2.4911704e-05 1.1730205e-05 -19.254381 0 1058081 -19.254381 -19.254381 -4.9165406e-10 1.8885487e-09 1.1858126e-09 -4.5493235e-09 -19.254381 0 Loop time of 6.59887 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2524527003 -19.2543809965 -19.2543809965 Force two-norm initial, final = 0.214142 9.7714e-10 Force max component initial, final = 0.21039 2.51443e-10 Final line search alpha, max atom move = 0.5 1.25721e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.309 | 6.309 | 6.309 | 0.0 | 95.61 Neigh | 0.084249 | 0.084249 | 0.084249 | 0.0 | 1.28 Comm | 0.055488 | 0.055488 | 0.055488 | 0.0 | 0.84 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.00 Modify | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.02 Other | | 0.1487 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 96 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058081 -19.268439 -19.268439 -17.008424 -3.9773942 2.3138699 -49.361748 -19.268439 0 1058100 -19.270069 -19.270069 0.5889319 -0.79696287 1.4343382 1.1294204 -19.270069 0 1058200 -19.270337 -19.270337 -1.8810569 -4.227951 0.23881207 -1.6540318 -19.270337 0 1058300 -19.270352 -19.270352 -0.029580157 -0.018171225 -0.050659394 -0.019909853 -19.270352 0 1058400 -19.270353 -19.270353 -0.034774963 -0.051807317 -0.10176951 0.049251939 -19.270353 0 1058500 -19.270353 -19.270353 9.7996615e-05 0.00020400096 0.00018156821 -9.1579322e-05 -19.270353 0 1058600 -19.270353 -19.270353 -0.00030817119 -0.00048872516 -0.00082039104 0.00038460263 -19.270353 0 1058700 -19.270353 -19.270353 0.00014311634 0.00032036318 3.6909312e-05 7.2076522e-05 -19.270353 0 1058800 -19.270353 -19.270353 -5.3142433e-05 -0.0002274487 -0.00012094019 0.00018896159 -19.270353 0 1058900 -19.270353 -19.270353 6.5065775e-07 8.6334968e-06 -1.605458e-07 -6.5209777e-06 -19.270353 0 1058984 -19.270353 -19.270353 -4.9844241e-07 3.9123934e-07 -4.8788939e-07 -1.3986772e-06 -19.270353 0 Loop time of 5.71246 on 1 procs for 903 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2684391142 -19.2703531436 -19.2703531436 Force two-norm initial, final = 0.212118 6.68443e-09 Force max component initial, final = 0.207626 5.8837e-09 Final line search alpha, max atom move = 1 5.8837e-09 Iterations, force evaluations = 903 1803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4548 | 5.4548 | 5.4548 | 0.0 | 95.49 Neigh | 0.079689 | 0.079689 | 0.079689 | 0.0 | 1.39 Comm | 0.048261 | 0.048261 | 0.048261 | 0.0 | 0.84 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.02 Other | | 0.1285 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 86 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058984 -19.283596 -19.283596 -15.911986 -6.4800369 3.8727062 -45.128629 -19.283596 0 1059000 -19.284935 -19.284935 5.660404 -11.624195 6.5475688 22.057838 -19.284935 0 1059100 -19.28521 -19.28521 -0.14837393 -0.068755783 -0.16081051 -0.21555551 -19.28521 0 1059200 -19.285215 -19.285215 0.021842475 -0.077981846 0.16729845 -0.023789177 -19.285215 0 1059300 -19.285215 -19.285215 0.083182836 0.16967719 0.040376378 0.039494936 -19.285215 0 1059400 -19.285216 -19.285216 -0.0068916057 -0.033198815 0.021564639 -0.0090406409 -19.285216 0 1059500 -19.285216 -19.285216 -0.00071828705 -0.043426269 -0.02109454 0.062365947 -19.285216 0 1059600 -19.285216 -19.285216 0.00043159324 0.00022107353 0.0008977187 0.00017598747 -19.285216 0 1059699 -19.285216 -19.285216 1.3056364e-05 1.454939e-05 1.2676661e-05 1.194304e-05 -19.285216 0 Loop time of 4.44376 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2835961437 -19.285215746 -19.285215746 Force two-norm initial, final = 0.1957 4.05904e-07 Force max component initial, final = 0.189707 1.06694e-07 Final line search alpha, max atom move = 0.5 5.33471e-08 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2643 | 4.2643 | 4.2643 | 0.0 | 95.96 Neigh | 0.041297 | 0.041297 | 0.041297 | 0.0 | 0.93 Comm | 0.036767 | 0.036767 | 0.036767 | 0.0 | 0.83 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.02 Other | | 0.1005 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059699 -19.296138 -19.296138 -13.049468 -9.0302833 6.0801491 -36.198269 -19.296138 0 1059700 -19.296179 -19.296179 5.257372 5.192761 11.039892 -0.46053687 -19.296179 0 1059800 -19.297166 -19.297166 -0.012313373 -1.0384556 0.88334662 0.11816888 -19.297166 0 1059900 -19.297171 -19.297171 -0.40954086 -0.52696641 -0.56406737 -0.13758878 -19.297171 0 1060000 -19.297171 -19.297171 0.050427455 0.048834702 0.078467016 0.023980646 -19.297171 0 1060100 -19.297172 -19.297172 -0.0024074164 0.0043503636 -0.010547261 -0.0010253522 -19.297172 0 1060200 -19.297172 -19.297172 -0.015742744 -0.028121794 -0.015146402 -0.0039600365 -19.297172 0 1060300 -19.297172 -19.297172 -0.034434547 -0.012773061 -0.060800532 -0.029730048 -19.297172 0 1060400 -19.297172 -19.297172 -0.0048422083 -0.0020592499 -0.0067900329 -0.0056773421 -19.297172 0 1060500 -19.297172 -19.297172 0.0080801145 0.0097921727 0.010026082 0.0044220886 -19.297172 0 1060527 -19.297172 -19.297172 -0.00079969237 -0.0020069283 -0.001207608 0.00081545926 -19.297172 0 Loop time of 5.22738 on 1 procs for 828 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2961378005 -19.2971719149 -19.2971719149 Force two-norm initial, final = 0.161498 1.12426e-05 Force max component initial, final = 0.152085 8.4287e-06 Final line search alpha, max atom move = 1 8.4287e-06 Iterations, force evaluations = 828 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0077 | 5.0077 | 5.0077 | 0.0 | 95.80 Neigh | 0.055506 | 0.055506 | 0.055506 | 0.0 | 1.06 Comm | 0.043807 | 0.043807 | 0.043807 | 0.0 | 0.84 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.02 Other | | 0.1192 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060527 -19.304147 -19.304147 -8.7079231 -11.749961 8.5639925 -22.937801 -19.304147 0 1060600 -19.304531 -19.304531 -0.36882099 0.70526585 -0.5055599 -1.3061689 -19.304531 0 1060700 -19.304541 -19.304541 -0.71277057 -0.75840808 -0.98969564 -0.390208 -19.304541 0 1060800 -19.304546 -19.304546 -0.0038155824 0.13840723 -0.071411065 -0.078442908 -19.304546 0 1060900 -19.304551 -19.304551 0.10911631 0.022540268 -0.027662652 0.33247132 -19.304551 0 1061000 -19.304551 -19.304551 -0.024878283 -0.1244108 0.069410851 -0.0196349 -19.304551 0 1061100 -19.304551 -19.304551 -0.018438353 -0.0079361695 0.060669465 -0.10804835 -19.304551 0 1061200 -19.304551 -19.304551 -0.0049165229 0.0082177365 -0.044005717 0.021038412 -19.304551 0 1061300 -19.304551 -19.304551 0.0084352814 -0.0041361608 0.015543812 0.013898193 -19.304551 0 1061400 -19.304551 -19.304551 4.3038606e-05 9.0375539e-05 5.2481688e-05 -1.3741408e-05 -19.304551 0 1061500 -19.304551 -19.304551 5.1623275e-06 -4.994299e-06 -1.6420121e-05 3.6901403e-05 -19.304551 0 1061584 -19.304551 -19.304551 -1.0200289e-11 -7.4082879e-09 4.2901342e-09 3.0875529e-09 -19.304551 0 Loop time of 6.70459 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3041472915 -19.3045514123 -19.3045514123 Force two-norm initial, final = 0.11555 1.80328e-09 Force max component initial, final = 0.0963321 4.07612e-10 Final line search alpha, max atom move = 0.5 2.03806e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4378 | 6.4378 | 6.4378 | 0.0 | 96.02 Neigh | 0.057189 | 0.057189 | 0.057189 | 0.0 | 0.85 Comm | 0.054965 | 0.054965 | 0.054965 | 0.0 | 0.82 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.001116 | 0.001116 | 0.001116 | 0.0 | 0.02 Other | | 0.1533 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061584 -19.306626 -19.306626 -2.4958131 -12.143416 11.098838 -6.442861 -19.306626 0 1061600 -19.306664 -19.306664 -0.14368256 0.034408701 -0.34604319 -0.11941321 -19.306664 0 1061700 -19.306667 -19.306667 -0.13903024 -0.044900181 -0.18654105 -0.1856495 -19.306667 0 1061800 -19.306668 -19.306668 -0.072954244 -0.12791585 -0.075351891 -0.015594994 -19.306668 0 1061900 -19.306668 -19.306668 -0.11380187 -0.20903988 -0.088808141 -0.043557582 -19.306668 0 1062000 -19.306669 -19.306669 -0.0044774865 -0.0083104917 -0.0273614 0.022239432 -19.306669 0 1062100 -19.306669 -19.306669 0.0028623482 0.0045378545 0.010132151 -0.0060829606 -19.306669 0 1062200 -19.306669 -19.306669 -0.0016289295 -0.0023488644 -0.0028810802 0.00034315596 -19.306669 0 1062300 -19.306669 -19.306669 -0.0015212217 -0.0016875888 -0.0013798789 -0.0014961975 -19.306669 0 1062400 -19.306669 -19.306669 0.00049736089 0.00016245649 0.00082672359 0.0005029026 -19.306669 0 1062500 -19.306669 -19.306669 -3.7619165e-05 0.00012242616 -0.00026884062 3.3556972e-05 -19.306669 0 1062600 -19.306669 -19.306669 5.9316254e-06 3.5234457e-05 2.3331904e-05 -4.0771484e-05 -19.306669 0 1062647 -19.306669 -19.306669 3.8778527e-08 4.937036e-08 7.2155738e-08 -5.1905154e-09 -19.306669 0 Loop time of 6.75644 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.306625978 -19.3066688571 -19.3066688571 Force two-norm initial, final = 0.0743741 3.61236e-08 Force max component initial, final = 0.0509857 8.07183e-09 Final line search alpha, max atom move = 0.5 4.03591e-09 Iterations, force evaluations = 1063 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5427 | 6.5427 | 6.5427 | 0.0 | 96.84 Neigh | 0.0081632 | 0.0081632 | 0.0081632 | 0.0 | 0.12 Comm | 0.051483 | 0.051483 | 0.051483 | 0.0 | 0.76 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.001178 | 0.001178 | 0.001178 | 0.0 | 0.02 Other | | 0.1526 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062647 -19.304137 -19.304137 2.9228671 -11.87925 12.58105 8.0668009 -19.304137 0 1062700 -19.304194 -19.304194 0.10081612 -0.14790201 0.1985787 0.25177165 -19.304194 0 1062800 -19.304195 -19.304195 -0.022781966 -0.007274313 0.15977915 -0.22085073 -19.304195 0 1062900 -19.304196 -19.304196 -0.016491598 -0.14761441 -0.0017566428 0.099896259 -19.304196 0 1063000 -19.304196 -19.304196 0.15974243 0.45878166 0.16540489 -0.14495926 -19.304196 0 1063100 -19.304197 -19.304197 0.0004883072 -0.013673384 0.001476076 0.013662229 -19.304197 0 1063200 -19.304197 -19.304197 0.00032100266 0.00030548104 0.00030139216 0.00035613479 -19.304197 0 1063300 -19.304197 -19.304197 -0.00010966273 0.0001300562 -0.00015845092 -0.00030059346 -19.304197 0 1063400 -19.304197 -19.304197 2.483405e-05 -1.8246064e-06 4.8843602e-05 2.7483154e-05 -19.304197 0 1063500 -19.304197 -19.304197 3.2656207e-05 6.4332584e-05 1.0899194e-05 2.2736842e-05 -19.304197 0 1063600 -19.304197 -19.304197 9.0456017e-08 1.6037127e-06 -1.1477981e-06 -1.8454658e-07 -19.304197 0 1063700 -19.304197 -19.304197 8.9534111e-08 4.4434977e-08 1.3756635e-07 8.6601008e-08 -19.304197 0 1063704 -19.304197 -19.304197 2.2884963e-10 5.7705772e-10 8.4837971e-10 -7.3888854e-10 -19.304197 0 Loop time of 6.56681 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3041369829 -19.3041965367 -19.3041965367 Force two-norm initial, final = 0.0804321 3.05992e-10 Force max component initial, final = 0.0528195 6.99857e-11 Final line search alpha, max atom move = 0.5 3.49928e-11 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.351 | 6.351 | 6.351 | 0.0 | 96.71 Neigh | 0.012898 | 0.012898 | 0.012898 | 0.0 | 0.20 Comm | 0.051335 | 0.051335 | 0.051335 | 0.0 | 0.78 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.00 Modify | 0.0011957 | 0.0011957 | 0.0011957 | 0.0 | 0.02 Other | | 0.15 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063704 -19.298508 -19.298508 7.1103395 -10.321912 13.12986 18.52307 -19.298508 0 1063800 -19.298748 -19.298748 3.7038793e-05 0.27653523 0.38297655 -0.65940065 -19.298748 0 1063900 -19.298748 -19.298748 -0.036918346 -0.043988691 -0.093111228 0.026344881 -19.298748 0 1064000 -19.298748 -19.298748 -0.013361472 -0.063508193 0.013033992 0.010389786 -19.298748 0 1064100 -19.298748 -19.298748 0.041175059 0.07853001 0.027444922 0.017550246 -19.298748 0 1064200 -19.298748 -19.298748 0.00093804101 -0.0082175161 0.005248916 0.0057827231 -19.298748 0 1064300 -19.298748 -19.298748 0.00057629579 0.0057857087 -0.0055824686 0.0015256472 -19.298748 0 1064400 -19.298748 -19.298748 0.00021463507 0.0013113905 0.00061813443 -0.0012856197 -19.298748 0 1064500 -19.298748 -19.298748 -0.0035801483 -0.0076450666 -0.0066986377 0.0036032595 -19.298748 0 1064600 -19.298748 -19.298748 -6.8609628e-05 -0.00020059932 -0.00023725379 0.00023202423 -19.298748 0 1064700 -19.298748 -19.298748 7.4287649e-05 -6.8113589e-05 -1.9459143e-05 0.00031043568 -19.298748 0 1064730 -19.298748 -19.298748 -6.3653579e-05 -0.00011965984 -0.00010913258 3.7831682e-05 -19.298748 0 Loop time of 6.36678 on 1 procs for 1026 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2985081071 -19.29874788 -19.29874788 Force two-norm initial, final = 0.10579 7.09802e-07 Force max component initial, final = 0.0777724 5.02627e-07 Final line search alpha, max atom move = 1 5.02627e-07 Iterations, force evaluations = 1026 2049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1499 | 6.1499 | 6.1499 | 0.0 | 96.59 Neigh | 0.019156 | 0.019156 | 0.019156 | 0.0 | 0.30 Comm | 0.050376 | 0.050376 | 0.050376 | 0.0 | 0.79 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.00 Modify | 0.0011501 | 0.0011501 | 0.0011501 | 0.0 | 0.02 Other | | 0.146 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064730 -19.291648 -19.291648 8.703215 -8.8099206 11.769206 23.15036 -19.291648 0 1064800 -19.291997 -19.291997 0.33940042 0.40757118 0.27429714 0.33633293 -19.291997 0 1064900 -19.292004 -19.292004 0.076557197 0.083255782 0.091377849 0.055037959 -19.292004 0 1065000 -19.292005 -19.292005 0.12793784 0.13084701 0.15233479 0.10063172 -19.292005 0 1065100 -19.292006 -19.292006 -0.042342842 -0.20344675 -0.21254987 0.28896809 -19.292006 0 1065200 -19.292006 -19.292006 0.030052569 0.063029709 0.0078382471 0.01928975 -19.292006 0 1065300 -19.292006 -19.292006 -0.0040046864 -0.0070647418 0.00071990834 -0.0056692258 -19.292006 0 1065400 -19.292006 -19.292006 0.0003550066 0.0011228727 -0.0060148577 0.0059570048 -19.292006 0 1065500 -19.292006 -19.292006 0.0018119806 0.0002327919 0.0015244566 0.0036786932 -19.292006 0 1065600 -19.292006 -19.292006 0.00019719028 -8.7743541e-05 0.00048831119 0.00019100319 -19.292006 0 1065700 -19.292006 -19.292006 0.00066828552 0.0016780954 0.00056970009 -0.00024293893 -19.292006 0 1065800 -19.292006 -19.292006 -1.6729559e-06 -9.8563581e-06 1.0378434e-05 -5.540944e-06 -19.292006 0 1065805 -19.292006 -19.292006 -7.5697487e-07 -1.4933411e-05 -3.2485256e-06 1.5911012e-05 -19.292006 0 Loop time of 6.79081 on 1 procs for 1075 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2916478373 -19.2920060649 -19.2920060649 Force two-norm initial, final = 0.11668 4.27765e-07 Force max component initial, final = 0.0972192 1.03904e-07 Final line search alpha, max atom move = 0.5 5.19521e-08 Iterations, force evaluations = 1075 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.556 | 6.556 | 6.556 | 0.0 | 96.54 Neigh | 0.026386 | 0.026386 | 0.026386 | 0.0 | 0.39 Comm | 0.05313 | 0.05313 | 0.05313 | 0.0 | 0.78 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.00 Modify | 0.0011725 | 0.0011725 | 0.0011725 | 0.0 | 0.02 Other | | 0.1539 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065805 -19.284888 -19.284888 8.6595167 -7.3330642 10.052616 23.258998 -19.284888 0 1065900 -19.285243 -19.285243 -0.15062403 -0.26344173 -0.23172229 0.043291923 -19.285243 0 1066000 -19.285246 -19.285246 -0.010992721 0.0042514269 0.06571162 -0.10294121 -19.285246 0 1066100 -19.285247 -19.285247 0.01060153 -0.014177292 0.018239804 0.027742078 -19.285247 0 1066200 -19.285247 -19.285247 -0.0035785722 -0.0026766356 -0.0031455064 -0.0049135746 -19.285247 0 1066300 -19.285247 -19.285247 0.00062456607 -0.0011255968 7.625491e-05 0.0029230401 -19.285247 0 1066400 -19.285247 -19.285247 0.00042415793 0.00035291923 0.00088730869 3.2245854e-05 -19.285247 0 1066500 -19.285247 -19.285247 -0.00011725083 -5.9516631e-05 6.2136572e-05 -0.00035437244 -19.285247 0 1066511 -19.285247 -19.285247 -6.2771479e-08 5.3533113e-07 -2.5939757e-07 -4.64248e-07 -19.285247 0 Loop time of 4.41322 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2848884814 -19.285246614 -19.285246614 Force two-norm initial, final = 0.112387 1.87764e-07 Force max component initial, final = 0.0976983 3.94899e-08 Final line search alpha, max atom move = 0.5 1.97449e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2441 | 4.2441 | 4.2441 | 0.0 | 96.17 Neigh | 0.032895 | 0.032895 | 0.032895 | 0.0 | 0.75 Comm | 0.035521 | 0.035521 | 0.035521 | 0.0 | 0.80 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.02 Other | | 0.09977 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43682 ave 43682 max 43682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43682 Ave neighs/atom = 376.569 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066511 -19.279021 -19.279021 7.5922165 -5.6255228 8.1118873 20.290285 -19.279021 0 1066600 -19.279295 -19.279295 0.042773939 -0.3795544 0.17618081 0.33169541 -19.279295 0 1066700 -19.279296 -19.279296 0.069632817 0.11899108 -0.051919672 0.14182705 -19.279296 0 1066800 -19.279297 -19.279297 0.0027599894 -0.22166 0.050116966 0.17982301 -19.279297 0 1066900 -19.279297 -19.279297 0.028301581 0.018789855 0.08033731 -0.014222422 -19.279297 0 1067000 -19.279297 -19.279297 0.0012080054 0.0024109942 -0.00042134264 0.0016343647 -19.279297 0 1067093 -19.279297 -19.279297 0.00040750114 0.00022846196 0.00043220404 0.00056183743 -19.279297 0 Loop time of 3.66491 on 1 procs for 582 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2790209689 -19.2792971808 -19.2792971808 Force two-norm initial, final = 0.0962312 3.16514e-06 Force max component initial, final = 0.0852488 2.36045e-06 Final line search alpha, max atom move = 1 2.36045e-06 Iterations, force evaluations = 582 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5259 | 3.5259 | 3.5259 | 0.0 | 96.21 Neigh | 0.025016 | 0.025016 | 0.025016 | 0.0 | 0.68 Comm | 0.029691 | 0.029691 | 0.029691 | 0.0 | 0.81 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.02 Other | | 0.08354 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43906 ave 43906 max 43906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43906 Ave neighs/atom = 378.5 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067093 -19.274454 -19.274454 5.9690019 -3.9309121 5.9063737 15.931544 -19.274454 0 1067100 -19.274571 -19.274571 1.3972904 -0.11425034 2.2266523 2.0794694 -19.274571 0 1067200 -19.274624 -19.274624 0.01888228 0.059385439 0.07237042 -0.075109019 -19.274624 0 1067300 -19.274625 -19.274625 0.011603879 -0.00049439967 0.016864142 0.018441894 -19.274625 0 1067400 -19.274625 -19.274625 0.002018133 0.0044223596 0.00037182851 0.0012602109 -19.274625 0 1067416 -19.274625 -19.274625 0.00011648926 7.7627096e-05 -0.00033878903 0.00061062972 -19.274625 0 Loop time of 2.00145 on 1 procs for 323 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2744541959 -19.274624569 -19.274624569 Force two-norm initial, final = 0.0744132 4.00161e-06 Force max component initial, final = 0.06695 2.56602e-06 Final line search alpha, max atom move = 1 2.56602e-06 Iterations, force evaluations = 323 645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9194 | 1.9194 | 1.9194 | 0.0 | 95.90 Neigh | 0.019581 | 0.019581 | 0.019581 | 0.0 | 0.98 Comm | 0.016701 | 0.016701 | 0.016701 | 0.0 | 0.83 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.02 Other | | 0.0453 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44074 ave 44074 max 44074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44074 Ave neighs/atom = 379.948 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067416 -19.271421 -19.271421 4.119585 -2.5727794 4.0835738 10.847961 -19.271421 0 1067500 -19.271498 -19.271498 -0.028450899 -0.2072178 0.19029437 -0.068429273 -19.271498 0 1067600 -19.271499 -19.271499 0.0092968775 -0.022346423 0.054703612 -0.0044665558 -19.271499 0 1067700 -19.271499 -19.271499 0.021428597 0.0034326129 0.04769213 0.013161046 -19.271499 0 1067800 -19.271499 -19.271499 -0.00091207279 0.012521209 -0.0073546448 -0.0079027824 -19.271499 0 1067900 -19.271499 -19.271499 -0.0090529389 -0.0044379197 -0.0078871137 -0.014833783 -19.271499 0 1068000 -19.271499 -19.271499 -0.00012577393 -0.00098512222 -0.00011644825 0.00072424868 -19.271499 0 1068100 -19.271499 -19.271499 -0.00085602902 -0.0011716566 -0.00036982739 -0.001026603 -19.271499 0 1068127 -19.271499 -19.271499 -2.3778389e-07 -1.8303462e-05 7.17027e-06 1.0419841e-05 -19.271499 0 Loop time of 4.56572 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.271421381 -19.2714991578 -19.2714991578 Force two-norm initial, final = 0.0506383 6.19609e-07 Force max component initial, final = 0.0455948 1.14519e-07 Final line search alpha, max atom move = 0.5 5.72596e-08 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4169 | 4.4169 | 4.4169 | 0.0 | 96.74 Neigh | 0.0085304 | 0.0085304 | 0.0085304 | 0.0 | 0.19 Comm | 0.035281 | 0.035281 | 0.035281 | 0.0 | 0.77 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.00 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.02 Other | | 0.104 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44514 ave 44514 max 44514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44514 Ave neighs/atom = 383.741 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068127 -19.270034 -19.270034 1.7517396 -1.3181948 1.6832483 4.8901654 -19.270034 0 1068200 -19.270051 -19.270051 0.18627645 0.24287667 0.18072079 0.1352319 -19.270051 0 1068300 -19.270051 -19.270051 -0.0016609889 0.010077089 0.018681947 -0.033742003 -19.270051 0 1068400 -19.270051 -19.270051 -0.012387192 -0.0097860183 -0.013061007 -0.014314551 -19.270051 0 1068500 -19.270051 -19.270051 -0.0019305616 -0.0016325997 -0.0020004336 -0.0021586516 -19.270051 0 1068600 -19.270051 -19.270051 -0.00034593986 0.00028165233 -0.00127334 -4.6131952e-05 -19.270051 0 1068700 -19.270051 -19.270051 -0.00052147968 0.001120896 -0.0012846004 -0.0014007347 -19.270051 0 1068800 -19.270051 -19.270051 -0.00039160152 0.00042573995 -0.00033696066 -0.0012635839 -19.270051 0 1068833 -19.270051 -19.270051 -2.60979e-06 -1.3842124e-06 -4.0987399e-06 -2.3464178e-06 -19.270051 0 Loop time of 4.43585 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2700342859 -19.2700509621 -19.2700509621 Force two-norm initial, final = 0.0227855 6.61776e-07 Force max component initial, final = 0.0205562 1.42539e-07 Final line search alpha, max atom move = 0.5 7.12697e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2919 | 4.2919 | 4.2919 | 0.0 | 96.75 Neigh | 0.0067549 | 0.0067549 | 0.0067549 | 0.0 | 0.15 Comm | 0.034502 | 0.034502 | 0.034502 | 0.0 | 0.78 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.02 Other | | 0.1017 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44554 ave 44554 max 44554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44554 Ave neighs/atom = 384.086 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068833 -19.27031 -19.27031 -0.36692751 0.049942366 -0.30688973 -0.84383516 -19.27031 0 1068900 -19.27031 -19.27031 0.069571824 0.082921586 0.071367639 0.054426245 -19.27031 0 1069000 -19.27031 -19.27031 -0.0035982912 -0.0032481702 -0.0045938943 -0.0029528091 -19.27031 0 1069100 -19.27031 -19.27031 8.2473129e-05 0.00014541789 8.1899813e-05 2.0101682e-05 -19.27031 0 1069188 -19.27031 -19.27031 -4.3303592e-08 -9.9214621e-08 4.8255386e-08 -7.895154e-08 -19.27031 0 Loop time of 2.32419 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2703098745 -19.2703103169 -19.2703103169 Force two-norm initial, final = 0.00383104 4.05194e-08 Force max component initial, final = 0.00354732 8.59131e-09 Final line search alpha, max atom move = 0.5 4.29565e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2533 | 2.2533 | 2.2533 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017623 | 0.017623 | 0.017623 | 0.0 | 0.76 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.02 Other | | 0.05283 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44522 ave 44522 max 44522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44522 Ave neighs/atom = 383.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069188 -19.272249 -19.272249 -2.4292465 1.4888638 -2.2527081 -6.5238952 -19.272249 0 1069200 -19.272272 -19.272272 -0.41809133 -1.138093 0.87473947 -0.99092044 -19.272272 0 1069300 -19.272277 -19.272277 0.014581709 0.016971142 0.017582794 0.0091911913 -19.272277 0 1069400 -19.272278 -19.272278 -0.026192439 -0.034126766 -0.020824938 -0.023625613 -19.272278 0 1069500 -19.272278 -19.272278 0.0097717237 0.012178589 0.008045156 0.0090914262 -19.272278 0 1069566 -19.272278 -19.272278 -7.7670667e-05 -2.503233e-05 -0.000123916 -8.4063668e-05 -19.272278 0 Loop time of 2.3456 on 1 procs for 378 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2722486464 -19.2722775344 -19.2722775344 Force two-norm initial, final = 0.0301144 1.17594e-06 Force max component initial, final = 0.0274249 5.2088e-07 Final line search alpha, max atom move = 0.5 2.6044e-07 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2649 | 2.2649 | 2.2649 | 0.0 | 96.56 Neigh | 0.0084009 | 0.0084009 | 0.0084009 | 0.0 | 0.36 Comm | 0.018636 | 0.018636 | 0.018636 | 0.0 | 0.79 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.02 Other | | 0.05311 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44506 ave 44506 max 44506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44506 Ave neighs/atom = 383.672 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069566 -19.275799 -19.275799 -4.1695123 3.1124549 -4.0998126 -11.521179 -19.275799 0 1069600 -19.275887 -19.275887 0.06532001 0.077485503 0.051500701 0.066973826 -19.275887 0 1069700 -19.275894 -19.275894 0.092713326 0.12076817 0.037866685 0.11950512 -19.275894 0 1069800 -19.275894 -19.275894 -0.045525076 -0.054200775 -0.046183323 -0.036191131 -19.275894 0 1069900 -19.275894 -19.275894 0.022311034 0.034010997 0.01472152 0.018200585 -19.275894 0 1070000 -19.275894 -19.275894 0.0075567098 0.0058404758 0.010538401 0.0062912529 -19.275894 0 1070100 -19.275894 -19.275894 -6.4317973e-05 -0.00012252004 3.1614502e-06 -7.3595326e-05 -19.275894 0 1070200 -19.275894 -19.275894 3.5827646e-06 5.4663484e-07 7.6793169e-06 2.5223419e-06 -19.275894 0 1070272 -19.275894 -19.275894 -2.4013368e-09 1.2115231e-07 1.5320145e-07 -2.8155777e-07 -19.275894 0 Loop time of 4.42854 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2757985804 -19.27589397 -19.27589397 Force two-norm initial, final = 0.0538429 4.51602e-09 Force max component initial, final = 0.0484287 1.18354e-09 Final line search alpha, max atom move = 0.5 5.9177e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2693 | 4.2693 | 4.2693 | 0.0 | 96.40 Neigh | 0.023154 | 0.023154 | 0.023154 | 0.0 | 0.52 Comm | 0.035103 | 0.035103 | 0.035103 | 0.0 | 0.79 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.02 Other | | 0.1001 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44098 ave 44098 max 44098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44098 Ave neighs/atom = 380.155 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070272 -19.280813 -19.280813 -6.0752741 4.0578202 -6.0270159 -16.256627 -19.280813 0 1070300 -19.280985 -19.280985 0.56199553 1.4863062 -0.80645845 1.0061389 -19.280985 0 1070400 -19.281001 -19.281001 0.38342196 0.27571145 0.27795555 0.59659887 -19.281001 0 1070500 -19.281004 -19.281004 -0.082047389 0.035046073 -0.1157393 -0.16544894 -19.281004 0 1070600 -19.281004 -19.281004 0.016937771 0.048908325 0.056451395 -0.054546408 -19.281004 0 1070700 -19.281004 -19.281004 0.023222166 0.018101475 0.041361084 0.010203937 -19.281004 0 1070800 -19.281004 -19.281004 -0.020728618 -0.014489042 -0.024139807 -0.023557005 -19.281004 0 1070900 -19.281004 -19.281004 0.0062250865 0.010192338 -0.0050904688 0.01357339 -19.281004 0 1070982 -19.281004 -19.281004 -0.00057279864 -0.0022449129 0.0014707403 -0.00094422333 -19.281004 0 Loop time of 4.49899 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2808131366 -19.2810038777 -19.2810038777 Force two-norm initial, final = 0.0759533 1.38154e-05 Force max component initial, final = 0.0683251 9.43279e-06 Final line search alpha, max atom move = 1 9.43279e-06 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3401 | 4.3401 | 4.3401 | 0.0 | 96.47 Neigh | 0.021133 | 0.021133 | 0.021133 | 0.0 | 0.47 Comm | 0.035282 | 0.035282 | 0.035282 | 0.0 | 0.78 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.00 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.02 Other | | 0.1015 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44049 ave 44049 max 44049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44049 Ave neighs/atom = 379.733 Neighbor list builds = 23 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070982 -19.287009 -19.287009 -7.2392299 5.5989812 -7.7824468 -19.534224 -19.287009 0 1071000 -19.287255 -19.287255 1.2755958 2.3291291 0.23419089 1.2634675 -19.287255 0 1071100 -19.287293 -19.287293 0.059921071 0.073054841 0.032052713 0.074655659 -19.287293 0 1071200 -19.287293 -19.287293 0.068386208 0.082788913 0.029504256 0.092865455 -19.287293 0 1071300 -19.287293 -19.287293 0.039842953 0.051497844 0.036453769 0.031577245 -19.287293 0 1071400 -19.287294 -19.287294 0.0019018959 0.0019707869 0.0026150243 0.0011198765 -19.287294 0 1071500 -19.287294 -19.287294 -0.00033160009 -0.0007762334 -0.00095867139 0.00074010452 -19.287294 0 1071600 -19.287294 -19.287294 3.544375e-07 8.3078434e-07 7.7213526e-07 -5.3960711e-07 -19.287294 0 1071700 -19.287294 -19.287294 -2.0101574e-07 -1.4930766e-07 -1.8438126e-07 -2.693583e-07 -19.287294 0 1071800 -19.287294 -19.287294 3.0878871e-09 5.8699329e-08 3.1080028e-08 -8.0515696e-08 -19.287294 0 1071900 -19.287294 -19.287294 5.0115485e-08 2.6595189e-08 -1.4826586e-08 1.3857785e-07 -19.287294 0 1071959 -19.287294 -19.287294 -9.4267455e-10 -8.2571686e-09 -3.0156837e-09 8.4448286e-09 -19.287294 0 Loop time of 6.16361 on 1 procs for 977 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2870089206 -19.2872937461 -19.2872937461 Force two-norm initial, final = 0.0927943 6.05069e-11 Force max component initial, final = 0.0820853 3.54878e-11 Final line search alpha, max atom move = 1 3.54878e-11 Iterations, force evaluations = 977 1951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9468 | 5.9468 | 5.9468 | 0.0 | 96.48 Neigh | 0.02749 | 0.02749 | 0.02749 | 0.0 | 0.45 Comm | 0.048436 | 0.048436 | 0.048436 | 0.0 | 0.79 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.02 Other | | 0.1396 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43833 ave 43833 max 43833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43833 Ave neighs/atom = 377.871 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071959 -19.293857 -19.293857 -8.0006685 7.0355358 -9.4906113 -21.54693 -19.293857 0 1072000 -19.29418 -19.29418 0.087897663 0.031097716 -0.0056506885 0.23824596 -19.29418 0 1072100 -19.2942 -19.2942 -0.27385178 0.052382218 -0.64388687 -0.2300507 -19.2942 0 1072200 -19.294201 -19.294201 -0.034176465 0.065541277 -0.15352298 -0.014547698 -19.294201 0 1072300 -19.294201 -19.294201 -0.043671628 -0.11091585 -0.066196478 0.04609744 -19.294201 0 1072400 -19.294202 -19.294202 -0.012056135 -0.0028265489 -0.13404466 0.10070281 -19.294202 0 1072500 -19.294202 -19.294202 0.012713815 0.013430306 -0.00045045663 0.025161596 -19.294202 0 1072600 -19.294202 -19.294202 0.022285309 0.035460605 0.019343454 0.012051867 -19.294202 0 1072700 -19.294202 -19.294202 0.0010247976 -0.00035446286 0.00051991655 0.002908939 -19.294202 0 1072800 -19.294202 -19.294202 0.00013257801 8.3891917e-05 0.00016886459 0.00014497754 -19.294202 0 1072845 -19.294202 -19.294202 -1.1821687e-05 -9.8390017e-06 -1.8051168e-05 -7.5748923e-06 -19.294202 0 Loop time of 5.58407 on 1 procs for 886 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.293856902 -19.2942021652 -19.2942021652 Force two-norm initial, final = 0.104673 9.21855e-08 Force max component initial, final = 0.090523 7.58257e-08 Final line search alpha, max atom move = 1 7.58257e-08 Iterations, force evaluations = 886 1771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.376 | 5.376 | 5.376 | 0.0 | 96.27 Neigh | 0.034036 | 0.034036 | 0.034036 | 0.0 | 0.61 Comm | 0.045096 | 0.045096 | 0.045096 | 0.0 | 0.81 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.02 Other | | 0.1278 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43625 ave 43625 max 43625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43625 Ave neighs/atom = 376.078 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072845 -19.300478 -19.300478 -7.6164192 8.5593016 -10.965213 -20.443347 -19.300478 0 1072900 -19.300786 -19.300786 0.10936388 0.13167727 -0.20413615 0.40055051 -19.300786 0 1073000 -19.300794 -19.300794 -0.047939082 -0.035194819 -0.065562667 -0.043059761 -19.300794 0 1073100 -19.300795 -19.300795 -0.058814388 -0.014073907 -0.10998869 -0.052380565 -19.300795 0 1073200 -19.300795 -19.300795 -0.045266126 -0.049943327 -0.042127997 -0.043727053 -19.300795 0 1073300 -19.300795 -19.300795 -0.0012364671 -0.0015008331 -0.0006908586 -0.0015177096 -19.300795 0 1073400 -19.300795 -19.300795 -3.9663803e-05 -3.4163981e-05 9.4902548e-05 -0.00017972998 -19.300795 0 1073498 -19.300795 -19.300795 5.4461843e-06 -7.3664634e-06 1.4337474e-05 9.3675423e-06 -19.300795 0 Loop time of 4.24682 on 1 procs for 653 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3004782367 -19.3007948475 -19.3007948475 Force two-norm initial, final = 0.10516 1.17133e-07 Force max component initial, final = 0.0858661 6.02154e-08 Final line search alpha, max atom move = 0.5 3.01077e-08 Iterations, force evaluations = 653 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0856 | 4.0856 | 4.0856 | 0.0 | 96.20 Neigh | 0.028989 | 0.028989 | 0.028989 | 0.0 | 0.68 Comm | 0.034258 | 0.034258 | 0.034258 | 0.0 | 0.81 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.02 Other | | 0.09704 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43617 ave 43617 max 43617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43617 Ave neighs/atom = 376.009 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073498 -19.305469 -19.305469 -5.5083719 10.274851 -11.919601 -14.880366 -19.305469 0 1073500 -19.305487 -19.305487 -1.5913085 -1.5502149 -2.2287141 -0.99499663 -19.305487 0 1073600 -19.305645 -19.305645 -0.052775821 -0.1053174 0.13530135 -0.18831142 -19.305645 0 1073700 -19.305646 -19.305646 0.019654745 0.157003 -0.095537767 -0.0025009938 -19.305646 0 1073800 -19.305647 -19.305647 0.19571138 0.15296421 0.1222078 0.31196214 -19.305647 0 1073900 -19.305648 -19.305648 0.0021354343 0.014920104 0.011584622 -0.020098423 -19.305648 0 1074000 -19.305648 -19.305648 -0.00055199233 0.0016602933 0.0044978507 -0.007814121 -19.305648 0 1074100 -19.305648 -19.305648 0.0006374553 0.0018617247 0.0046622649 -0.0046116238 -19.305648 0 1074200 -19.305648 -19.305648 -0.0012687884 -0.0003150304 0.0011616411 -0.0046529761 -19.305648 0 1074300 -19.305648 -19.305648 -0.00066678105 -0.0022106255 0.0058220604 -0.0056117781 -19.305648 0 1074400 -19.305648 -19.305648 0.0015775912 0.0019845383 0.0015392374 0.0012089977 -19.305648 0 1074500 -19.305648 -19.305648 6.4521704e-05 -0.00018087242 -5.3087653e-05 0.00042752518 -19.305648 0 1074555 -19.305648 -19.305648 -1.1936504e-07 2.7672762e-07 -2.6406907e-07 -3.7075367e-07 -19.305648 0 Loop time of 6.64886 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3054693609 -19.305648157 -19.305648157 Force two-norm initial, final = 0.0917756 2.38165e-07 Force max component initial, final = 0.0624866 4.33007e-08 Final line search alpha, max atom move = 0.5 2.16503e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4265 | 6.4265 | 6.4265 | 0.0 | 96.66 Neigh | 0.017292 | 0.017292 | 0.017292 | 0.0 | 0.26 Comm | 0.052111 | 0.052111 | 0.052111 | 0.0 | 0.78 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 0.02 Other | | 0.1516 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43617 ave 43617 max 43617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43617 Ave neighs/atom = 376.009 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074555 -19.307012 -19.307012 -1.5564878 11.786084 -12.041751 -4.413797 -19.307012 0 1074600 -19.307039 -19.307039 0.031275601 0.008200684 0.046534073 0.039092045 -19.307039 0 1074700 -19.30704 -19.30704 0.033185655 0.025479437 -0.0035504146 0.077627942 -19.30704 0 1074800 -19.30704 -19.30704 0.0052351557 0.0087182578 0.0023844064 0.004602803 -19.30704 0 1074900 -19.30704 -19.30704 0.013350393 0.023671186 -0.0063253678 0.022705359 -19.30704 0 1075000 -19.30704 -19.30704 0.00037432592 0.00017666158 0.0012126312 -0.00026631505 -19.30704 0 1075049 -19.30704 -19.30704 -0.00010876963 -0.00037343833 9.1654382e-05 -4.4524941e-05 -19.30704 0 Loop time of 3.08039 on 1 procs for 494 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3070124989 -19.307039881 -19.307039881 Force two-norm initial, final = 0.0732245 1.73727e-06 Force max component initial, final = 0.0505585 1.56744e-06 Final line search alpha, max atom move = 1 1.56744e-06 Iterations, force evaluations = 494 987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9788 | 2.9788 | 2.9788 | 0.0 | 96.70 Neigh | 0.0064268 | 0.0064268 | 0.0064268 | 0.0 | 0.21 Comm | 0.024115 | 0.024115 | 0.024115 | 0.0 | 0.78 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.02 Other | | 0.07029 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43646 ave 43646 max 43646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43646 Ave neighs/atom = 376.259 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075049 -19.303428 -19.303428 4.3135239 12.622446 -10.968978 11.287103 -19.303428 0 1075100 -19.303527 -19.303527 -0.14470681 -0.58141221 0.030064678 0.11722711 -19.303527 0 1075200 -19.303529 -19.303529 0.050043887 0.077862193 0.0041328606 0.068136608 -19.303529 0 1075300 -19.303529 -19.303529 0.033207243 0.11431712 -0.0018465126 -0.012848881 -19.303529 0 1075400 -19.303529 -19.303529 0.034019155 0.050339047 0.0087515831 0.042966834 -19.303529 0 1075500 -19.30353 -19.30353 0.0010611312 0.00098704099 0.0006552773 0.0015410752 -19.30353 0 1075600 -19.30353 -19.30353 0.0012876044 0.0010971171 0.00011593193 0.0026497642 -19.30353 0 1075700 -19.30353 -19.30353 1.9000685e-05 1.2632925e-05 -6.6684484e-06 5.1037579e-05 -19.30353 0 1075755 -19.30353 -19.30353 -1.3150787e-08 -2.6978386e-08 3.5150219e-09 -1.5988997e-08 -19.30353 0 Loop time of 4.52347 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3034280709 -19.3035295561 -19.3035295561 Force two-norm initial, final = 0.0852231 1.96368e-08 Force max component initial, final = 0.0529944 4.03488e-09 Final line search alpha, max atom move = 0.5 2.01744e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3711 | 4.3711 | 4.3711 | 0.0 | 96.63 Neigh | 0.012008 | 0.012008 | 0.012008 | 0.0 | 0.27 Comm | 0.035434 | 0.035434 | 0.035434 | 0.0 | 0.78 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.02 Other | | 0.104 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43654 ave 43654 max 43654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43654 Ave neighs/atom = 376.328 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075755 -19.294165 -19.294165 10.90912 12.116769 -9.1700905 29.780681 -19.294165 0 1075800 -19.294738 -19.294738 1.5144843 -0.18082052 1.0325543 3.6917191 -19.294738 0 1075900 -19.294767 -19.294767 0.012001656 0.013322363 0.0043610017 0.018321603 -19.294767 0 1076000 -19.294768 -19.294768 -0.0055728737 -0.012758459 -0.0092805471 0.0053203849 -19.294768 0 1076065 -19.294768 -19.294768 5.8935443e-05 8.486014e-05 -2.5174199e-06 9.446361e-05 -19.294768 0 Loop time of 2.01779 on 1 procs for 310 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2941649619 -19.2947675608 -19.2947675608 Force two-norm initial, final = 0.142537 6.28376e-07 Force max component initial, final = 0.125046 3.96608e-07 Final line search alpha, max atom move = 1 3.96608e-07 Iterations, force evaluations = 310 619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9071 | 1.9071 | 1.9071 | 0.0 | 94.51 Neigh | 0.04682 | 0.04682 | 0.04682 | 0.0 | 2.32 Comm | 0.018289 | 0.018289 | 0.018289 | 0.0 | 0.91 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.02 Other | | 0.04521 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43622 ave 43622 max 43622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43622 Ave neighs/atom = 376.052 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076065 -19.280412 -19.280412 16.788324 10.364789 -6.6912252 46.691409 -19.280412 0 1076100 -19.281661 -19.281661 0.027455851 -1.8485383 5.2061604 -3.2752545 -19.281661 0 1076200 -19.281778 -19.281778 -0.068268051 0.63608589 -0.29765985 -0.5432302 -19.281778 0 1076300 -19.281786 -19.281786 -0.10117328 -0.1231078 0.3327405 -0.51315253 -19.281786 0 1076400 -19.281787 -19.281787 0.14866884 0.06348429 0.06670063 0.31582159 -19.281787 0 1076500 -19.281788 -19.281788 -0.15352344 -0.012742982 -0.26621481 -0.18161253 -19.281788 0 1076600 -19.281788 -19.281788 -0.003424641 0.0089817843 -0.011035386 -0.0082203213 -19.281788 0 1076700 -19.281788 -19.281788 -0.0025567132 -0.016093904 0.0072840032 0.0011397615 -19.281788 0 1076800 -19.281788 -19.281788 0.0015859889 -0.0034192474 0.0024558809 0.0057213333 -19.281788 0 1076900 -19.281788 -19.281788 -0.00065047629 -0.001047428 0.0013277338 -0.0022317347 -19.281788 0 1077000 -19.281788 -19.281788 0.0011345787 -0.00023437026 0.00089584439 0.002742262 -19.281788 0 1077100 -19.281788 -19.281788 -0.00027627241 -0.0002657154 -0.00015559993 -0.00040750189 -19.281788 0 1077125 -19.281788 -19.281788 3.4894386e-08 3.2671016e-06 4.1629386e-06 -7.3253571e-06 -19.281788 0 Loop time of 6.85227 on 1 procs for 1060 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.280412319 -19.2817884277 -19.2817884277 Force two-norm initial, final = 0.206433 1.02208e-07 Force max component initial, final = 0.196109 3.07638e-08 Final line search alpha, max atom move = 0.5 1.53819e-08 Iterations, force evaluations = 1060 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5782 | 6.5782 | 6.5782 | 0.0 | 96.00 Neigh | 0.062053 | 0.062053 | 0.062053 | 0.0 | 0.91 Comm | 0.055999 | 0.055999 | 0.055999 | 0.0 | 0.82 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.00 Modify | 0.0012584 | 0.0012584 | 0.0012584 | 0.0 | 0.02 Other | | 0.1546 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43566 ave 43566 max 43566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43566 Ave neighs/atom = 375.569 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077125 -19.26437 -19.26437 20.60516 7.5710285 -4.3814834 58.625936 -19.26437 0 1077200 -19.266343 -19.266343 1.4265114 -2.0804698 4.4801075 1.8798965 -19.266343 0 1077300 -19.266398 -19.266398 0.030364687 0.34947049 -0.18571536 -0.072661073 -19.266398 0 1077400 -19.266399 -19.266399 0.077290275 0.12140376 0.11754323 -0.0070761644 -19.266399 0 1077500 -19.266399 -19.266399 0.15847337 0.046538518 0.23419623 0.19468537 -19.266399 0 1077600 -19.2664 -19.2664 0.024590219 0.027569279 -0.015848363 0.062049742 -19.2664 0 1077700 -19.2664 -19.2664 0.00045467317 0.0045729234 -0.01275765 0.0095487463 -19.2664 0 1077800 -19.2664 -19.2664 -0.00085489218 -0.006419363 0.00093653218 0.0029181543 -19.2664 0 1077900 -19.2664 -19.2664 -7.4446212e-05 -0.00034517927 -0.00020415628 0.00032599691 -19.2664 0 1078000 -19.2664 -19.2664 9.872227e-06 1.3044957e-05 2.8629848e-05 -1.2058124e-05 -19.2664 0 1078100 -19.2664 -19.2664 -2.0453488e-06 -3.0418966e-06 -4.200279e-06 1.1061291e-06 -19.2664 0 1078144 -19.2664 -19.2664 9.9294863e-07 9.7703046e-07 1.5083901e-06 4.9342537e-07 -19.2664 0 Loop time of 6.44955 on 1 procs for 1019 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2643704691 -19.2663997218 -19.2663997218 Force two-norm initial, final = 0.253508 7.92546e-09 Force max component initial, final = 0.246346 6.342e-09 Final line search alpha, max atom move = 1 6.342e-09 Iterations, force evaluations = 1019 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1953 | 6.1953 | 6.1953 | 0.0 | 96.06 Neigh | 0.05532 | 0.05532 | 0.05532 | 0.0 | 0.86 Comm | 0.052336 | 0.052336 | 0.052336 | 0.0 | 0.81 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 0.02 Other | | 0.1452 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43546 ave 43546 max 43546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43546 Ave neighs/atom = 375.397 Neighbor list builds = 58 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078144 -19.24803 -19.24803 21.78723 4.5466159 -2.6169435 63.432019 -19.24803 0 1078200 -19.250261 -19.250261 0.17023947 0.1907483 0.09727314 0.22269698 -19.250261 0 1078300 -19.250334 -19.250334 -0.51884911 -0.30663617 -0.69641367 -0.55349748 -19.250334 0 1078400 -19.250335 -19.250335 0.035732841 0.070725283 -0.011843548 0.048316789 -19.250335 0 1078500 -19.250335 -19.250335 0.00021104638 -0.17886856 -0.077832939 0.25733464 -19.250335 0 1078600 -19.250335 -19.250335 0.0055930178 0.020498595 -0.01064706 0.0069275178 -19.250335 0 1078700 -19.250335 -19.250335 -0.00059421708 -9.8314792e-05 -0.0010362376 -0.00064809886 -19.250335 0 1078800 -19.250335 -19.250335 8.5073459e-05 -0.00016836806 0.00022925133 0.00019433711 -19.250335 0 1078900 -19.250335 -19.250335 0.00052225169 2.3868911e-05 0.0001704908 0.0013723953 -19.250335 0 1079000 -19.250335 -19.250335 6.5161484e-05 0.0001240601 9.8729585e-05 -2.730523e-05 -19.250335 0 1079100 -19.250335 -19.250335 -4.5515179e-05 -2.8918812e-05 -1.5371133e-05 -9.2255592e-05 -19.250335 0 1079200 -19.250335 -19.250335 3.1495982e-10 -7.1655835e-08 8.6085242e-08 -1.3484528e-08 -19.250335 0 1079201 -19.250335 -19.250335 3.1495982e-10 -7.1655835e-08 8.6085242e-08 -1.3484528e-08 -19.250335 0 Loop time of 6.62175 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2480298977 -19.2503351569 -19.2503351569 Force two-norm initial, final = 0.272332 1.75266e-08 Force max component initial, final = 0.26669 3.54359e-09 Final line search alpha, max atom move = 0.5 1.77179e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3582 | 6.3582 | 6.3582 | 0.0 | 96.02 Neigh | 0.058208 | 0.058208 | 0.058208 | 0.0 | 0.88 Comm | 0.054003 | 0.054003 | 0.054003 | 0.0 | 0.82 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.0011337 | 0.0011337 | 0.0011337 | 0.0 | 0.02 Other | | 0.1499 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079201 -19.232598 -19.232598 21.183799 1.624907 -1.3617388 63.28823 -19.232598 0 1079300 -19.234808 -19.234808 -4.5578589 -4.3968268 -8.198409 -1.0783407 -19.234808 0 1079400 -19.234835 -19.234835 -0.094975077 -0.082540586 -0.069427118 -0.13295753 -19.234835 0 1079500 -19.234835 -19.234835 0.086898909 0.17390831 0.10145967 -0.014671254 -19.234835 0 1079600 -19.234835 -19.234835 0.022522761 0.030329013 0.010330948 0.026908322 -19.234835 0 1079700 -19.234835 -19.234835 0.01844943 0.023237888 0.017812367 0.014298035 -19.234835 0 1079800 -19.234835 -19.234835 0.0040263723 0.0023912564 0.015070833 -0.0053829723 -19.234835 0 1079900 -19.234836 -19.234836 0.012704731 0.014708322 0.012697765 0.010708105 -19.234836 0 1080000 -19.234836 -19.234836 -0.00052595957 0.0057725551 0.010482236 -0.01783267 -19.234836 0 1080100 -19.234836 -19.234836 0.0013265059 0.001589768 -0.0010387169 0.0034284667 -19.234836 0 1080200 -19.234836 -19.234836 0.0010571168 0.00035161553 0.0023314121 0.00048832276 -19.234836 0 1080300 -19.234836 -19.234836 -6.2840184e-05 -0.00014048932 -8.466734e-05 3.6636106e-05 -19.234836 0 1080400 -19.234836 -19.234836 -0.00013026522 -3.5174627e-05 -0.00024333963 -0.00011228141 -19.234836 0 1080500 -19.234836 -19.234836 -6.08923e-07 -5.3302668e-06 6.1640604e-06 -2.6605626e-06 -19.234836 0 1080600 -19.234836 -19.234836 1.5730746e-07 3.4553182e-07 -1.2033289e-07 2.4672343e-07 -19.234836 0 1080604 -19.234836 -19.234836 3.2984181e-08 4.3768572e-08 2.1114941e-08 3.406903e-08 -19.234836 0 Loop time of 8.83968 on 1 procs for 1403 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2325982015 -19.2348355417 -19.2348355417 Force two-norm initial, final = 0.270973 2.92399e-10 Force max component initial, final = 0.26625 1.84269e-10 Final line search alpha, max atom move = 1 1.84269e-10 Iterations, force evaluations = 1403 2804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4948 | 8.4948 | 8.4948 | 0.0 | 96.10 Neigh | 0.067054 | 0.067054 | 0.067054 | 0.0 | 0.76 Comm | 0.07248 | 0.07248 | 0.07248 | 0.0 | 0.82 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0015314 | 0.0015314 | 0.0015314 | 0.0 | 0.02 Other | | 0.2035 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080604 -19.218652 -19.218652 19.659019 0.0046348345 -0.59724451 59.569665 -19.218652 0 1080700 -19.220585 -19.220585 0.055490449 0.11285329 -0.035819632 0.08943769 -19.220585 0 1080800 -19.220612 -19.220612 -0.0013754653 0.024409172 -0.073922003 0.045386435 -19.220612 0 1080900 -19.220612 -19.220612 -0.026040648 -0.098745527 0.0033145744 0.017309009 -19.220612 0 1081000 -19.220613 -19.220613 0.011078949 -0.010406719 0.024595727 0.019047839 -19.220613 0 1081100 -19.220613 -19.220613 0.0070687946 0.012005739 -0.00027309616 0.009473741 -19.220613 0 1081200 -19.220613 -19.220613 0.0030726522 0.0003931034 0.0044366709 0.0043881823 -19.220613 0 1081300 -19.220613 -19.220613 0.00024630499 0.00058238897 -0.00023533031 0.00039185629 -19.220613 0 1081400 -19.220613 -19.220613 -1.2734821e-06 -1.7354835e-05 6.3614755e-06 7.1729131e-06 -19.220613 0 1081500 -19.220613 -19.220613 -1.4661493e-06 -1.1503334e-06 -2.8773401e-06 -3.7077459e-07 -19.220613 0 1081568 -19.220613 -19.220613 -9.7529141e-08 -2.9629064e-07 -3.7575542e-07 3.7945863e-07 -19.220613 0 Loop time of 6.09655 on 1 procs for 964 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2186517062 -19.2206126292 -19.2206126292 Force two-norm initial, final = 0.254952 2.6383e-09 Force max component initial, final = 0.250763 1.59729e-09 Final line search alpha, max atom move = 1 1.59729e-09 Iterations, force evaluations = 964 1925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.839 | 5.839 | 5.839 | 0.0 | 95.77 Neigh | 0.066136 | 0.066136 | 0.066136 | 0.0 | 1.08 Comm | 0.051036 | 0.051036 | 0.051036 | 0.0 | 0.84 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.02 Other | | 0.1392 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 77 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081568 -19.206392 -19.206392 17.620697 -1.0869414 -0.16149502 54.110527 -19.206392 0 1081600 -19.207854 -19.207854 1.4321652 -1.0423178 4.5402336 0.79857968 -19.207854 0 1081700 -19.207998 -19.207998 -0.12712608 0.39460655 -0.098585832 -0.67739895 -19.207998 0 1081800 -19.208002 -19.208002 0.038850671 -0.070257814 0.22104245 -0.034232622 -19.208002 0 1081900 -19.208003 -19.208003 0.083378388 -0.024716767 0.023637146 0.25121478 -19.208003 0 1082000 -19.208004 -19.208004 0.093674915 0.1241746 0.13908643 0.017763711 -19.208004 0 1082100 -19.208004 -19.208004 -0.0070553387 -0.017484574 -0.0077666811 0.0040852395 -19.208004 0 1082200 -19.208004 -19.208004 0.00029130123 0.0005810726 0.0082835693 -0.0079907382 -19.208004 0 1082300 -19.208004 -19.208004 -0.0023672547 0.0019056788 -0.0014237168 -0.0075837263 -19.208004 0 1082400 -19.208004 -19.208004 -0.00063676795 0.00018786998 -0.00025726485 -0.001840909 -19.208004 0 1082500 -19.208004 -19.208004 -1.7430104e-05 -2.1157177e-05 1.611315e-05 -4.7246284e-05 -19.208004 0 1082600 -19.208004 -19.208004 -3.569504e-06 1.3279259e-06 -1.1746144e-06 -1.0861823e-05 -19.208004 0 1082625 -19.208004 -19.208004 1.4995214e-09 2.7950319e-09 -1.0949881e-09 2.7985205e-09 -19.208004 0 Loop time of 6.61919 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2063917321 -19.2080040873 -19.2080040873 Force two-norm initial, final = 0.231624 2.00558e-09 Force max component initial, final = 0.22792 5.032e-10 Final line search alpha, max atom move = 0.5 2.516e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.345 | 6.345 | 6.345 | 0.0 | 95.86 Neigh | 0.065683 | 0.065683 | 0.065683 | 0.0 | 0.99 Comm | 0.055155 | 0.055155 | 0.055155 | 0.0 | 0.83 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.0011714 | 0.0011714 | 0.0011714 | 0.0 | 0.02 Other | | 0.1519 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082625 -19.209432 -19.209432 -1.7913687 -0.41892989 0.6454235 -5.6005997 -19.209432 0 1082700 -19.209451 -19.209451 0.059605523 0.15933825 0.21588751 -0.19640919 -19.209451 0 1082800 -19.209452 -19.209452 -0.068766264 0.01436176 0.11236013 -0.33302069 -19.209452 0 1082900 -19.209452 -19.209452 0.019545989 -0.0067007336 0.15178982 -0.086451116 -19.209452 0 1083000 -19.209453 -19.209453 -0.0079705875 -0.0072266161 -0.0099351118 -0.0067500345 -19.209453 0 1083100 -19.209453 -19.209453 -0.00082179284 -0.0045593842 0.00070031091 0.0013936948 -19.209453 0 1083200 -19.209453 -19.209453 -0.00049340165 -0.0016150015 0.0008027753 -0.0006679787 -19.209453 0 1083300 -19.209453 -19.209453 -7.8557625e-05 -3.1932783e-05 -0.00011306974 -9.0670348e-05 -19.209453 0 1083370 -19.209453 -19.209453 3.0233788e-05 7.5634722e-05 -7.0393225e-06 2.2105964e-05 -19.209453 0 Loop time of 4.58782 on 1 procs for 745 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2094323628 -19.2094525269 -19.2094525269 Force two-norm initial, final = 0.0241917 3.44184e-07 Force max component initial, final = 0.0236038 3.18744e-07 Final line search alpha, max atom move = 1 3.18744e-07 Iterations, force evaluations = 745 1489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4398 | 4.4398 | 4.4398 | 0.0 | 96.77 Neigh | 0.005451 | 0.005451 | 0.005451 | 0.0 | 0.12 Comm | 0.035725 | 0.035725 | 0.035725 | 0.0 | 0.78 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.02 Other | | 0.1058 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083370 -19.197326 -19.197326 15.220751 -1.8666837 0.094616784 47.434319 -19.197326 0 1083400 -19.198433 -19.198433 -0.43586412 0.056065414 -1.3507214 -0.01293635 -19.198433 0 1083500 -19.198563 -19.198563 0.0065272877 0.019149185 0.017289601 -0.016856923 -19.198563 0 1083600 -19.198564 -19.198564 -0.0083854711 0.10202621 -0.048774602 -0.078408026 -19.198564 0 1083700 -19.198564 -19.198564 -0.00065913701 -0.0004569714 0.0011058226 -0.0026262622 -19.198564 0 1083800 -19.198564 -19.198564 -0.0087361318 -0.0051352637 -0.014214097 -0.0068590351 -19.198564 0 1083900 -19.198564 -19.198564 0.00099471485 0.00011377511 0.0021230442 0.00074732523 -19.198564 0 1083998 -19.198564 -19.198564 2.436734e-05 2.4273274e-06 5.5843038e-05 1.4831655e-05 -19.198564 0 Loop time of 3.88828 on 1 procs for 628 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1973263968 -19.1985640879 -19.1985640879 Force two-norm initial, final = 0.203166 2.58719e-07 Force max component initial, final = 0.199899 2.35442e-07 Final line search alpha, max atom move = 1 2.35442e-07 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7189 | 3.7189 | 3.7189 | 0.0 | 95.64 Neigh | 0.046867 | 0.046867 | 0.046867 | 0.0 | 1.21 Comm | 0.033166 | 0.033166 | 0.033166 | 0.0 | 0.85 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.00 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.02 Other | | 0.08857 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083998 -19.188448 -19.188448 12.797399 -2.2921878 0.2595511 40.424835 -19.188448 0 1084000 -19.188502 -19.188502 -0.59804206 1.1291132 1.2403113 -4.1635507 -19.188502 0 1084100 -19.189348 -19.189348 0.6490482 0.76844214 -0.14174615 1.3204486 -19.189348 0 1084200 -19.189357 -19.189357 0.11270645 0.012390134 0.25811206 0.06761716 -19.189357 0 1084300 -19.189357 -19.189357 -0.05470644 -0.05540407 -0.040598755 -0.068116495 -19.189357 0 1084400 -19.189357 -19.189357 0.003281546 0.0048215513 0.0033198 0.0017032867 -19.189357 0 1084500 -19.189357 -19.189357 -0.0092231571 -0.011971965 -0.0055936916 -0.010103815 -19.189357 0 1084600 -19.189357 -19.189357 -0.0022049164 -0.0018916527 -0.0021112534 -0.0026118429 -19.189357 0 1084700 -19.189357 -19.189357 -0.00019039746 -0.0001301356 -0.00013123214 -0.00030982464 -19.189357 0 1084800 -19.189357 -19.189357 1.3286069e-05 -5.0511059e-05 5.1862907e-07 8.9850637e-05 -19.189357 0 1084900 -19.189357 -19.189357 -7.0402808e-05 -7.9208394e-05 -0.00010009136 -3.1908665e-05 -19.189357 0 1084911 -19.189357 -19.189357 9.1228473e-06 -2.3784335e-06 1.29981e-05 1.6748876e-05 -19.189357 0 Loop time of 5.65531 on 1 procs for 913 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1884476322 -19.1893571368 -19.1893571368 Force two-norm initial, final = 0.173324 9.13959e-08 Force max component initial, final = 0.170446 7.06193e-08 Final line search alpha, max atom move = 1 7.06193e-08 Iterations, force evaluations = 913 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4283 | 5.4283 | 5.4283 | 0.0 | 95.99 Neigh | 0.051144 | 0.051144 | 0.051144 | 0.0 | 0.90 Comm | 0.046352 | 0.046352 | 0.046352 | 0.0 | 0.82 Output | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.01 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.02 Other | | 0.1281 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084911 -19.181141 -19.181141 10.439022 -2.4327284 0.26665143 33.483142 -19.181141 0 1085000 -19.181761 -19.181761 0.40878601 0.63142783 0.02281436 0.57211585 -19.181761 0 1085100 -19.181772 -19.181772 -0.05795507 -0.23001295 0.0034046344 0.05274311 -19.181772 0 1085200 -19.181772 -19.181772 -0.044523335 -0.0058360164 -0.042792601 -0.084941387 -19.181772 0 1085300 -19.181772 -19.181772 -0.022339274 -0.027573446 -0.019482754 -0.019961623 -19.181772 0 1085400 -19.181772 -19.181772 0.0021223065 0.0010527013 0.001522264 0.0037919542 -19.181772 0 1085500 -19.181772 -19.181772 -9.584305e-06 6.0777459e-06 3.5154279e-07 -3.5182204e-05 -19.181772 0 1085529 -19.181772 -19.181772 7.3804412e-05 0.00019956973 5.1459251e-05 -2.9615749e-05 -19.181772 0 Loop time of 3.85939 on 1 procs for 618 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1811407204 -19.1817720478 -19.1817720478 Force two-norm initial, final = 0.143727 8.93371e-07 Force max component initial, final = 0.14124 8.42183e-07 Final line search alpha, max atom move = 1 8.42183e-07 Iterations, force evaluations = 618 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7063 | 3.7063 | 3.7063 | 0.0 | 96.03 Neigh | 0.033254 | 0.033254 | 0.033254 | 0.0 | 0.86 Comm | 0.031667 | 0.031667 | 0.031667 | 0.0 | 0.82 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.02 Other | | 0.08733 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085529 -19.175327 -19.175327 8.2958763 -2.0252822 0.16917376 26.743737 -19.175327 0 1085600 -19.175727 -19.175727 0.30379846 0.38331962 0.52980373 -0.0017279826 -19.175727 0 1085700 -19.175735 -19.175735 0.0060108817 -0.017700743 0.063145985 -0.027412597 -19.175735 0 1085800 -19.175735 -19.175735 0.0067511517 0.0021424212 0.0066342544 0.011476779 -19.175735 0 1085900 -19.175735 -19.175735 0.0001122227 0.00016435622 4.9465793e-05 0.00012284608 -19.175735 0 1085926 -19.175735 -19.175735 0.00037038446 -7.9911182e-05 0.0012473904 -5.632584e-05 -19.175735 0 Loop time of 2.48086 on 1 procs for 397 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1753269606 -19.1757348976 -19.1757348976 Force two-norm initial, final = 0.114836 5.29446e-06 Force max component initial, final = 0.112854 5.26522e-06 Final line search alpha, max atom move = 1 5.26522e-06 Iterations, force evaluations = 397 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3795 | 2.3795 | 2.3795 | 0.0 | 95.91 Neigh | 0.024034 | 0.024034 | 0.024034 | 0.0 | 0.97 Comm | 0.020495 | 0.020495 | 0.020495 | 0.0 | 0.83 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.02 Other | | 0.05632 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085926 -19.17093 -19.17093 6.0805183 -1.9734056 0.1730676 20.041893 -19.17093 0 1086000 -19.171144 -19.171144 -0.19688507 -0.36724369 -0.27721551 0.053803972 -19.171144 0 1086100 -19.171154 -19.171154 -0.12685977 -0.36954082 -0.27379661 0.26275812 -19.171154 0 1086200 -19.171161 -19.171161 0.13003027 0.19194936 0.12392556 0.074215895 -19.171161 0 1086300 -19.171165 -19.171165 -0.25464145 -0.4022544 -0.24121197 -0.12045797 -19.171165 0 1086400 -19.171166 -19.171166 -0.05232042 -0.068551235 0.00010073732 -0.088510761 -19.171166 0 1086500 -19.171166 -19.171166 0.002425594 -0.0006651597 0.0050041479 0.0029377937 -19.171166 0 1086600 -19.171166 -19.171166 -0.0066635587 -0.0060048165 -0.0052856512 -0.0087002083 -19.171166 0 1086700 -19.171166 -19.171166 0.00038926163 0.00083053204 0.00055042939 -0.00021317654 -19.171166 0 1086800 -19.171166 -19.171166 -0.00051227101 -0.00093092363 -0.00042579664 -0.00018009276 -19.171166 0 1086900 -19.171166 -19.171166 6.4852307e-05 4.8811383e-05 9.9006771e-05 4.6738768e-05 -19.171166 0 1086997 -19.171166 -19.171166 -7.1514371e-07 -1.2799608e-06 -1.7815153e-07 -6.8731883e-07 -19.171166 0 Loop time of 6.64691 on 1 procs for 1071 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1709300094 -19.1711656521 -19.1711656521 Force two-norm initial, final = 0.0862515 9.0013e-08 Force max component initial, final = 0.0845992 1.65194e-08 Final line search alpha, max atom move = 0.5 8.2597e-09 Iterations, force evaluations = 1071 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4311 | 6.4311 | 6.4311 | 0.0 | 96.75 Neigh | 0.01119 | 0.01119 | 0.01119 | 0.0 | 0.17 Comm | 0.051341 | 0.051341 | 0.051341 | 0.0 | 0.77 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.01 Modify | 0.001189 | 0.001189 | 0.001189 | 0.0 | 0.02 Other | | 0.1517 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086997 -19.167888 -19.167888 4.2310606 -1.3726821 0.20129857 13.864565 -19.167888 0 1087000 -19.167896 -19.167896 2.5295152 1.4001282 0.85034791 5.3380696 -19.167896 0 1087100 -19.168002 -19.168002 -0.012246189 -0.014758891 0.0071672685 -0.029146946 -19.168002 0 1087200 -19.168002 -19.168002 -0.0024457918 -0.031012997 0.039780272 -0.016104651 -19.168002 0 1087300 -19.168002 -19.168002 -0.00018471639 -0.00028818262 -0.0013490266 0.00108306 -19.168002 0 1087400 -19.168002 -19.168002 0.00090253004 0.0027360773 -0.0007509083 0.00072242115 -19.168002 0 1087500 -19.168002 -19.168002 -0.0047135658 -0.0064432939 -0.0026871523 -0.0050102511 -19.168002 0 1087600 -19.168002 -19.168002 -4.8223284e-05 -0.0015805606 0.0013314063 0.00010448438 -19.168002 0 1087689 -19.168002 -19.168002 0.00024399889 0.00041987459 0.00046285872 -0.00015073665 -19.168002 0 Loop time of 4.30515 on 1 procs for 692 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1678878918 -19.1680024606 -19.1680024606 Force two-norm initial, final = 0.0596743 2.74937e-06 Force max component initial, final = 0.0585378 1.95453e-06 Final line search alpha, max atom move = 1 1.95453e-06 Iterations, force evaluations = 692 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1618 | 4.1618 | 4.1618 | 0.0 | 96.67 Neigh | 0.008239 | 0.008239 | 0.008239 | 0.0 | 0.19 Comm | 0.033816 | 0.033816 | 0.033816 | 0.0 | 0.79 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.02 Other | | 0.1004 | | | 2.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087689 -19.166158 -19.166158 2.3236311 -0.77220441 0.025036801 7.7180608 -19.166158 0 1087700 -19.166188 -19.166188 -0.013435065 -0.14633663 -0.62379454 0.72982597 -19.166188 0 1087800 -19.166195 -19.166195 0.0023302926 0.0047097927 0.0054127976 -0.0031317124 -19.166195 0 1087900 -19.166195 -19.166195 -0.00026596743 -0.006308654 -0.013105894 0.018616646 -19.166195 0 1088000 -19.166195 -19.166195 -0.00071867984 -0.00011530681 -0.0013656739 -0.00067505885 -19.166195 0 1088100 -19.166195 -19.166195 -0.00016470891 -0.0002222383 5.1239456e-05 -0.0003231279 -19.166195 0 1088200 -19.166195 -19.166195 5.5593839e-08 3.1882467e-07 3.6958954e-07 -5.2163269e-07 -19.166195 0 1088300 -19.166195 -19.166195 3.1766854e-07 4.8090139e-07 1.9783908e-07 2.7426516e-07 -19.166195 0 1088389 -19.166195 -19.166195 -8.9456627e-11 -2.7410118e-10 -8.0874045e-11 8.6605341e-11 -19.166195 0 Loop time of 4.33517 on 1 procs for 700 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1661584632 -19.1661952425 -19.1661952425 Force two-norm initial, final = 0.0332374 1.3549e-12 Force max component initial, final = 0.032592 1.1576e-12 Final line search alpha, max atom move = 1 1.1576e-12 Iterations, force evaluations = 700 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1928 | 4.1928 | 4.1928 | 0.0 | 96.72 Neigh | 0.0069122 | 0.0069122 | 0.0069122 | 0.0 | 0.16 Comm | 0.033957 | 0.033957 | 0.033957 | 0.0 | 0.78 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.02 Other | | 0.1005 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088389 -19.165723 -19.165723 0.74474715 0.068423801 0.046505917 2.1193117 -19.165723 0 1088400 -19.165726 -19.165726 -0.027449491 -0.054019733 -0.034486471 0.0061577314 -19.165726 0 1088500 -19.165726 -19.165726 0.00097180227 -0.015044374 0.0087568956 0.0092028856 -19.165726 0 1088600 -19.165726 -19.165726 0.0010978055 0.0013768666 -0.0013755595 0.0032921094 -19.165726 0 1088700 -19.165726 -19.165726 0.00045308839 -0.00024305242 0.00044169889 0.0011606187 -19.165726 0 1088744 -19.165726 -19.165726 -2.5786474e-06 -1.8506755e-07 -4.2897964e-06 -3.2610783e-06 -19.165726 0 Loop time of 2.25955 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1657234185 -19.1657261183 -19.1657261183 Force two-norm initial, final = 0.00908152 6.99439e-07 Force max component initial, final = 0.00895031 1.35472e-07 Final line search alpha, max atom move = 0.5 6.77359e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1853 | 2.1853 | 2.1853 | 0.0 | 96.71 Neigh | 0.0038729 | 0.0038729 | 0.0038729 | 0.0 | 0.17 Comm | 0.017601 | 0.017601 | 0.017601 | 0.0 | 0.78 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.02 Other | | 0.05229 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088744 -19.166568 -19.166568 -1.0367696 0.3854082 -0.045614291 -3.4501029 -19.166568 0 1088800 -19.166575 -19.166575 0.17210601 0.065247556 0.20307881 0.24799166 -19.166575 0 1088900 -19.166575 -19.166575 -0.01914172 -0.01272171 -0.018096136 -0.026607315 -19.166575 0 1089000 -19.166575 -19.166575 -0.0019718732 -0.011010421 0.0025242943 0.0025705069 -19.166575 0 1089100 -19.166575 -19.166575 0.015354189 0.029567328 -0.03035365 0.046848891 -19.166575 0 1089200 -19.166575 -19.166575 0.0030314634 0.0034767846 0.0036717091 0.0019458965 -19.166575 0 1089300 -19.166575 -19.166575 0.0013901677 0.0013951174 0.0023020097 0.00047337593 -19.166575 0 1089314 -19.166575 -19.166575 -0.00098749707 -0.00089765277 -0.00043578292 -0.0016290555 -19.166575 0 Loop time of 3.43349 on 1 procs for 570 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1665675727 -19.1665753731 -19.1665753731 Force two-norm initial, final = 0.0148845 8.33027e-06 Force max component initial, final = 0.0145709 6.88004e-06 Final line search alpha, max atom move = 1 6.88004e-06 Iterations, force evaluations = 570 1139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3231 | 3.3231 | 3.3231 | 0.0 | 96.78 Neigh | 0.003607 | 0.003607 | 0.003607 | 0.0 | 0.11 Comm | 0.026926 | 0.026926 | 0.026926 | 0.0 | 0.78 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.02 Other | | 0.07907 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089314 -19.168699 -19.168699 -2.8193689 0.80457696 -0.10806582 -9.1546178 -19.168699 0 1089400 -19.168751 -19.168751 -0.20843523 -0.13790167 -0.61379732 0.1263933 -19.168751 0 1089500 -19.168752 -19.168752 -0.0026368688 -0.0011655005 -0.009071531 0.0023264252 -19.168752 0 1089600 -19.168752 -19.168752 -0.0022013238 -0.0053728821 -0.0027434924 0.0015124029 -19.168752 0 1089700 -19.168752 -19.168752 9.2133043e-05 0.00017801706 0.0001284085 -3.0026437e-05 -19.168752 0 1089800 -19.168752 -19.168752 4.8298286e-05 9.5498851e-05 1.8099126e-05 3.1296881e-05 -19.168752 0 1089900 -19.168752 -19.168752 7.856362e-07 3.0173757e-06 -7.1515603e-07 5.468899e-08 -19.168752 0 1090000 -19.168752 -19.168752 2.1563146e-07 4.4361414e-07 1.5208518e-07 5.1195067e-08 -19.168752 0 1090020 -19.168752 -19.168752 6.5629174e-10 9.7689382e-10 1.4289731e-09 -4.3699171e-10 -19.168752 0 Loop time of 4.38477 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1686989594 -19.168751711 -19.168751711 Force two-norm initial, final = 0.0393572 4.0575e-10 Force max component initial, final = 0.0386614 8.10627e-11 Final line search alpha, max atom move = 0.5 4.05313e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2423 | 4.2423 | 4.2423 | 0.0 | 96.75 Neigh | 0.0078137 | 0.0078137 | 0.0078137 | 0.0 | 0.18 Comm | 0.03382 | 0.03382 | 0.03382 | 0.0 | 0.77 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.02 Other | | 0.09988 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090020 -19.172151 -19.172151 -4.5454429 1.1254164 -0.16340228 -14.598343 -19.172151 0 1090100 -19.172282 -19.172282 -0.55804557 -0.24885883 -0.46239855 -0.96287931 -19.172282 0 1090200 -19.172287 -19.172287 0.12821739 0.17164162 -0.033362798 0.24637334 -19.172287 0 1090300 -19.172288 -19.172288 0.037668714 0.14599197 0.0071492197 -0.040135046 -19.172288 0 1090400 -19.172288 -19.172288 -0.0039745467 -0.0077684593 -0.00064873454 -0.0035064463 -19.172288 0 1090500 -19.172288 -19.172288 -0.0014998049 0.0017497573 -0.00073199273 -0.0055171792 -19.172288 0 1090600 -19.172288 -19.172288 -0.0018974196 0.0048732264 -0.009292572 -0.0012729133 -19.172288 0 1090700 -19.172288 -19.172288 -0.00072382572 -0.0016364273 -0.0027872587 0.0022522089 -19.172288 0 1090800 -19.172288 -19.172288 0.000594474 -0.00080079197 0.0023031513 0.00028106272 -19.172288 0 1090900 -19.172288 -19.172288 4.8624453e-07 -0.00024810928 0.00028509384 -3.5525827e-05 -19.172288 0 1091000 -19.172288 -19.172288 -7.663812e-06 -1.4947742e-05 7.1309787e-07 -8.7567916e-06 -19.172288 0 1091100 -19.172288 -19.172288 1.0974531e-06 9.3944274e-07 3.5272975e-06 -1.1743811e-06 -19.172288 0 1091200 -19.172288 -19.172288 2.071438e-08 5.1833172e-08 1.0890604e-08 -5.8063495e-10 -19.172288 0 1091300 -19.172288 -19.172288 3.8697127e-10 1.0900011e-10 2.9239498e-10 7.5951871e-10 -19.172288 0 1091315 -19.172288 -19.172288 -1.5752469e-10 -1.0830889e-10 -4.9471804e-11 -3.1479338e-10 -19.172288 0 Loop time of 7.95323 on 1 procs for 1295 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1721511301 -19.1722880756 -19.1722880756 Force two-norm initial, final = 0.062705 1.47394e-12 Force max component initial, final = 0.0616439 1.32926e-12 Final line search alpha, max atom move = 1 1.32926e-12 Iterations, force evaluations = 1295 2587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6769 | 7.6769 | 7.6769 | 0.0 | 96.53 Neigh | 0.030947 | 0.030947 | 0.030947 | 0.0 | 0.39 Comm | 0.062782 | 0.062782 | 0.062782 | 0.0 | 0.79 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0014291 | 0.0014291 | 0.0014291 | 0.0 | 0.02 Other | | 0.1809 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091315 -19.176985 -19.176985 -6.0878903 1.7173336 -0.19392291 -19.787082 -19.176985 0 1091400 -19.177242 -19.177242 -0.029519133 -0.0043741162 -0.040749728 -0.043433554 -19.177242 0 1091500 -19.177245 -19.177245 0.035294179 0.023080933 -0.01591847 0.098720074 -19.177245 0 1091600 -19.177245 -19.177245 0.0035747766 0.085058325 -0.045759926 -0.02857407 -19.177245 0 1091700 -19.177245 -19.177245 -0.015896858 -0.022439905 -0.021615999 -0.0036346705 -19.177245 0 1091800 -19.177245 -19.177245 0.0030454075 0.00077049814 0.008639225 -0.00027350068 -19.177245 0 1091900 -19.177245 -19.177245 -0.00046857294 -0.0062886113 0.0019402561 0.0029426364 -19.177245 0 1092000 -19.177245 -19.177245 -2.5101028e-05 2.4205253e-05 9.809243e-05 -0.00019760077 -19.177245 0 1092021 -19.177245 -19.177245 -5.8097281e-08 -7.7379505e-08 -6.0869423e-08 -3.6042916e-08 -19.177245 0 Loop time of 4.33735 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1769853639 -19.1772448963 -19.1772448963 Force two-norm initial, final = 0.0850686 1.72364e-08 Force max component initial, final = 0.0835386 3.07808e-09 Final line search alpha, max atom move = 0.5 1.53904e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1689 | 4.1689 | 4.1689 | 0.0 | 96.12 Neigh | 0.033476 | 0.033476 | 0.033476 | 0.0 | 0.77 Comm | 0.035235 | 0.035235 | 0.035235 | 0.0 | 0.81 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.02 Other | | 0.09876 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092021 -19.183264 -19.183264 -7.9324147 1.7470525 -0.29802447 -25.246272 -19.183264 0 1092100 -19.183685 -19.183685 -0.29629966 -0.72116995 -0.19344308 0.025714049 -19.183685 0 1092200 -19.183691 -19.183691 0.038270393 0.068202274 0.035809439 0.010799467 -19.183691 0 1092300 -19.183691 -19.183691 0.029524321 0.046743064 0.0032726156 0.038557283 -19.183691 0 1092400 -19.183691 -19.183691 -0.0039368688 -0.017240937 -0.0022375993 0.0076679294 -19.183691 0 1092500 -19.183691 -19.183691 0.0014716487 -0.0020700253 0.019672318 -0.013187347 -19.183691 0 1092600 -19.183691 -19.183691 0.00012404207 0.00018298001 0.00010329771 8.5848486e-05 -19.183691 0 1092700 -19.183691 -19.183691 4.7958337e-06 -1.151097e-06 4.8479394e-06 1.0690659e-05 -19.183691 0 1092727 -19.183691 -19.183691 2.0082284e-09 -4.1735532e-09 5.8349414e-09 4.3632969e-09 -19.183691 0 Loop time of 4.45103 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1832642851 -19.1836913161 -19.1836913161 Force two-norm initial, final = 0.108366 2.54818e-09 Force max component initial, final = 0.10656 5.07159e-10 Final line search alpha, max atom move = 0.5 2.53579e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2696 | 4.2696 | 4.2696 | 0.0 | 95.92 Neigh | 0.042594 | 0.042594 | 0.042594 | 0.0 | 0.96 Comm | 0.036758 | 0.036758 | 0.036758 | 0.0 | 0.83 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.02 Other | | 0.1012 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092727 -19.191067 -19.191067 -9.5996943 1.8848623 -0.25403004 -30.429915 -19.191067 0 1092800 -19.191687 -19.191687 -0.23645867 -0.068800129 -0.2539269 -0.38664898 -19.191687 0 1092900 -19.191702 -19.191702 -0.10228607 -0.12375185 -0.20428546 0.021179091 -19.191702 0 1093000 -19.191702 -19.191702 -0.0056407908 -0.0043856583 -0.01376759 0.0012308758 -19.191702 0 1093100 -19.191702 -19.191702 -0.026218522 0.0060487365 -0.065394619 -0.019309683 -19.191702 0 1093200 -19.191702 -19.191702 -2.3268987e-05 0.0021312013 -4.3716055e-05 -0.0021572922 -19.191702 0 1093300 -19.191702 -19.191702 0.0037108618 0.0037352495 0.003623065 0.003774271 -19.191702 0 1093392 -19.191702 -19.191702 6.1398927e-05 1.2701507e-05 0.00013309946 3.8395815e-05 -19.191702 0 Loop time of 4.19234 on 1 procs for 665 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1910672841 -19.1917020279 -19.1917020279 Force two-norm initial, final = 0.130538 6.54009e-07 Force max component initial, final = 0.128397 5.61405e-07 Final line search alpha, max atom move = 1 5.61405e-07 Iterations, force evaluations = 665 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0196 | 4.0196 | 4.0196 | 0.0 | 95.88 Neigh | 0.040727 | 0.040727 | 0.040727 | 0.0 | 0.97 Comm | 0.035048 | 0.035048 | 0.035048 | 0.0 | 0.84 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.00 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.02 Other | | 0.09601 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093392 -19.200472 -19.200472 -11.30341 1.7833346 -0.22665269 -35.466911 -19.200472 0 1093400 -19.201053 -19.201053 1.8121601 -0.26216887 0.5549095 5.1437396 -19.201053 0 1093500 -19.20133 -19.20133 -1.4515969 -1.6861301 -2.9704506 0.30179017 -19.20133 0 1093600 -19.201352 -19.201352 0.015302681 0.10868034 -0.048384574 -0.014387725 -19.201352 0 1093700 -19.201353 -19.201353 0.18050174 0.18631516 0.4284255 -0.07323544 -19.201353 0 1093800 -19.201354 -19.201354 0.0094611107 0.028523008 0.0081569536 -0.0082966296 -19.201354 0 1093900 -19.201354 -19.201354 -9.8772144e-05 -0.00067578549 -0.00037704602 0.00075651508 -19.201354 0 1094000 -19.201354 -19.201354 0.00031561377 0.00042580994 0.0014093951 -0.00088836367 -19.201354 0 1094028 -19.201354 -19.201354 -7.9530339e-06 -1.1037114e-05 1.0612493e-05 -2.343448e-05 -19.201354 0 Loop time of 4.07343 on 1 procs for 636 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2004723081 -19.201353954 -19.201353954 Force two-norm initial, final = 0.15203 3.49366e-07 Force max component initial, final = 0.14959 9.8841e-08 Final line search alpha, max atom move = 1 9.8841e-08 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.887 | 3.887 | 3.887 | 0.0 | 95.42 Neigh | 0.057593 | 0.057593 | 0.057593 | 0.0 | 1.41 Comm | 0.035023 | 0.035023 | 0.035023 | 0.0 | 0.86 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.00 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.02 Other | | 0.09291 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094028 -19.211534 -19.211534 -12.857145 1.5739161 -0.0001464183 -40.145205 -19.211534 0 1094100 -19.212659 -19.212659 0.54380483 0.69277916 0.86130077 0.077334577 -19.212659 0 1094200 -19.212691 -19.212691 0.029049113 0.018359203 0.02223575 0.046552385 -19.212691 0 1094300 -19.212692 -19.212692 0.019959974 -0.0088839757 0.032105371 0.036658528 -19.212692 0 1094400 -19.212692 -19.212692 0.032371365 0.023161826 0.036280594 0.037671674 -19.212692 0 1094500 -19.212692 -19.212692 0.0010774302 -0.0026194243 0.0098561113 -0.0040043964 -19.212692 0 1094600 -19.212692 -19.212692 2.1734716e-05 2.9241158e-05 -5.6627278e-05 9.2590269e-05 -19.212692 0 1094700 -19.212692 -19.212692 2.6295282e-06 4.5541184e-06 2.630425e-08 3.3081619e-06 -19.212692 0 1094734 -19.212692 -19.212692 -2.7493599e-09 -1.5086953e-08 1.9923388e-08 -1.3084515e-08 -19.212692 0 Loop time of 4.44309 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2115336219 -19.2126919007 -19.2126919007 Force two-norm initial, final = 0.171983 1.77592e-09 Force max component initial, final = 0.169244 3.69321e-10 Final line search alpha, max atom move = 0.5 1.84661e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2541 | 4.2541 | 4.2541 | 0.0 | 95.75 Neigh | 0.048879 | 0.048879 | 0.048879 | 0.0 | 1.10 Comm | 0.03729 | 0.03729 | 0.03729 | 0.0 | 0.84 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.02 Other | | 0.1019 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 53 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094734 -19.22424 -19.22424 -14.744632 0.5761811 0.0068691527 -44.816946 -19.22424 0 1094800 -19.225634 -19.225634 0.19068312 0.28260987 0.36601536 -0.076575878 -19.225634 0 1094900 -19.225695 -19.225695 -0.30630696 -0.085603792 -0.57819979 -0.2551173 -19.225695 0 1095000 -19.225697 -19.225697 0.14535797 0.017112816 0.20015616 0.21880494 -19.225697 0 1095100 -19.225697 -19.225697 -0.07695616 -0.041546766 -0.050630691 -0.13869102 -19.225697 0 1095200 -19.225697 -19.225697 0.036646556 0.038530983 0.017928839 0.053479845 -19.225697 0 1095300 -19.225697 -19.225697 0.0035900569 -0.00087298942 0.0011410205 0.01050214 -19.225697 0 1095400 -19.225697 -19.225697 -0.0031211175 -0.0019519331 -0.0038472312 -0.0035641883 -19.225697 0 1095500 -19.225697 -19.225697 -0.00021107238 -0.00076690928 0.00092123498 -0.00078754282 -19.225697 0 1095600 -19.225697 -19.225697 0.00035701605 0.00010559537 0.00052617868 0.00043927409 -19.225697 0 1095700 -19.225697 -19.225697 -4.5785303e-06 2.0322927e-06 -2.9954122e-05 1.4186239e-05 -19.225697 0 1095791 -19.225697 -19.225697 -1.6404798e-09 -1.0666464e-07 -1.8185716e-07 2.8360037e-07 -19.225697 0 Loop time of 6.62415 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2242400445 -19.2256974461 -19.2256974461 Force two-norm initial, final = 0.19179 4.35471e-09 Force max component initial, final = 0.188841 1.19502e-09 Final line search alpha, max atom move = 0.5 5.97508e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3371 | 6.3371 | 6.3371 | 0.0 | 95.67 Neigh | 0.075716 | 0.075716 | 0.075716 | 0.0 | 1.14 Comm | 0.057328 | 0.057328 | 0.057328 | 0.0 | 0.87 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.0011921 | 0.0011921 | 0.0011921 | 0.0 | 0.02 Other | | 0.1526 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 82 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095791 -19.238449 -19.238449 -15.819535 -0.30929068 0.45432268 -47.603638 -19.238449 0 1095800 -19.239595 -19.239595 4.3408559 9.4696478 10.817885 -7.2649646 -19.239595 0 1095900 -19.240145 -19.240145 2.4375202 1.3361106 2.9166287 3.0598211 -19.240145 0 1096000 -19.240157 -19.240157 -0.022627194 0.024422313 -0.095793928 0.0034900338 -19.240157 0 1096100 -19.240157 -19.240157 -0.017676226 -0.0040544444 -0.02925007 -0.019724162 -19.240157 0 1096200 -19.240157 -19.240157 0.004082635 0.0035139899 0.00452682 0.0042070952 -19.240157 0 1096300 -19.240157 -19.240157 0.0002136667 0.00010287995 0.00068222782 -0.00014410766 -19.240157 0 1096339 -19.240157 -19.240157 -7.7980313e-06 -1.1510626e-05 1.6247471e-05 -2.8130939e-05 -19.240157 0 Loop time of 3.46934 on 1 procs for 548 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2384489959 -19.2401569276 -19.2401569276 Force two-norm initial, final = 0.203745 2.09354e-07 Force max component initial, final = 0.200468 1.1847e-07 Final line search alpha, max atom move = 1 1.1847e-07 Iterations, force evaluations = 548 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3091 | 3.3091 | 3.3091 | 0.0 | 95.38 Neigh | 0.051378 | 0.051378 | 0.051378 | 0.0 | 1.48 Comm | 0.030107 | 0.030107 | 0.030107 | 0.0 | 0.87 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.00 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.02 Other | | 0.07799 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 57 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096339 -19.253724 -19.253724 -16.681078 -1.8588422 1.103282 -49.287674 -19.253724 0 1096400 -19.255533 -19.255533 0.21232625 -0.81598815 1.0057468 0.44722008 -19.255533 0 1096500 -19.255591 -19.255591 -0.31867001 -0.74093838 -0.29420162 0.079129956 -19.255591 0 1096600 -19.255592 -19.255592 0.00045500452 0.085908611 -0.052518443 -0.032025155 -19.255592 0 1096700 -19.255593 -19.255593 -0.032646402 -0.0099557374 -0.087779067 -0.00020440044 -19.255593 0 1096800 -19.255593 -19.255593 -0.045061337 -0.029594214 -0.099589866 -0.0059999308 -19.255593 0 1096900 -19.255593 -19.255593 -0.030619693 -0.044589822 0.0067201838 -0.05398944 -19.255593 0 1097000 -19.255593 -19.255593 -0.046705515 -0.080542327 -0.025450195 -0.034124024 -19.255593 0 1097100 -19.255593 -19.255593 -0.0057971126 -0.0012103934 -0.015959802 -0.0002211418 -19.255593 0 1097200 -19.255593 -19.255593 0.010086186 0.008197244 0.013065089 0.008996226 -19.255593 0 1097300 -19.255593 -19.255593 -0.0018372489 -0.0024025969 -0.00065111455 -0.0024580354 -19.255593 0 1097400 -19.255593 -19.255593 -0.00048990231 -0.00028903811 -0.00068433219 -0.00049633663 -19.255593 0 1097417 -19.255593 -19.255593 0.00012883721 0.0017296693 -0.00091948729 -0.00042367034 -19.255593 0 Loop time of 6.85552 on 1 procs for 1078 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2537240513 -19.2555931828 -19.2555931828 Force two-norm initial, final = 0.211097 8.51706e-06 Force max component initial, final = 0.207433 7.27415e-06 Final line search alpha, max atom move = 1 7.27415e-06 Iterations, force evaluations = 1078 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5813 | 6.5813 | 6.5813 | 0.0 | 96.00 Neigh | 0.061589 | 0.061589 | 0.061589 | 0.0 | 0.90 Comm | 0.055849 | 0.055849 | 0.055849 | 0.0 | 0.81 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.0012107 | 0.0012107 | 0.0012107 | 0.0 | 0.02 Other | | 0.1553 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 65 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097417 -19.269266 -19.269266 -16.517289 -3.842709 2.1951258 -47.904285 -19.269266 0 1097500 -19.271042 -19.271042 0.96789577 0.053181104 3.3076914 -0.45718522 -19.271042 0 1097600 -19.271058 -19.271058 0.032043587 0.091432476 0.25454399 -0.2498457 -19.271058 0 1097700 -19.27106 -19.27106 -0.080834283 -0.36919627 -0.1401253 0.26681872 -19.27106 0 1097800 -19.271064 -19.271064 -0.17662234 -0.30860502 -0.33164772 0.11038572 -19.271064 0 1097900 -19.271064 -19.271064 -0.0079611874 -0.036118012 -0.04058728 0.052821729 -19.271064 0 1098000 -19.271064 -19.271064 0.025963563 0.015615788 0.013864364 0.048410538 -19.271064 0 1098100 -19.271064 -19.271064 0.049541299 0.053232236 0.05359766 0.041794 -19.271064 0 1098200 -19.271064 -19.271064 -0.00024240543 -0.00028431356 -0.00028998479 -0.00015291793 -19.271064 0 1098216 -19.271064 -19.271064 1.5267692e-05 5.3149573e-05 6.8858576e-05 -7.6205073e-05 -19.271064 0 Loop time of 5.04349 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.269265549 -19.2710639548 -19.2710639548 Force two-norm initial, final = 0.20584 9.99659e-07 Force max component initial, final = 0.201486 3.20551e-07 Final line search alpha, max atom move = 1 3.20551e-07 Iterations, force evaluations = 799 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8385 | 4.8385 | 4.8385 | 0.0 | 95.94 Neigh | 0.048406 | 0.048406 | 0.048406 | 0.0 | 0.96 Comm | 0.041272 | 0.041272 | 0.041272 | 0.0 | 0.82 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.02 Other | | 0.1143 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098216 -19.283646 -19.283646 -15.220353 -6.3168511 3.7077849 -43.051994 -19.283646 0 1098300 -19.285065 -19.285065 0.28863918 0.2107922 0.33700403 0.31812131 -19.285065 0 1098400 -19.285098 -19.285098 -0.18928793 -0.2082117 -0.26276057 -0.096891517 -19.285098 0 1098500 -19.285098 -19.285098 -0.018720236 -0.056686368 -0.1358579 0.13638356 -19.285098 0 1098600 -19.285098 -19.285098 -0.0017163437 -0.00040812431 -0.0021012083 -0.0026396984 -19.285098 0 1098700 -19.285098 -19.285098 0.01650538 0.021728725 0.019994057 0.0077933587 -19.285098 0 1098800 -19.285098 -19.285098 0.00042594353 -0.0024278593 0.00031696415 0.0033887258 -19.285098 0 1098900 -19.285098 -19.285098 -0.0051364372 -0.0052835293 -0.0079260966 -0.0021996856 -19.285098 0 1099000 -19.285098 -19.285098 -0.00080140157 -0.0014746224 -2.7098993e-05 -0.00090248332 -19.285098 0 1099084 -19.285098 -19.285098 -1.8474193e-05 -2.044349e-05 -2.3014186e-05 -1.1964904e-05 -19.285098 0 Loop time of 5.41796 on 1 procs for 868 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2836455551 -19.2850980552 -19.2850980552 Force two-norm initial, final = 0.186748 2.04342e-07 Force max component initial, final = 0.180973 9.66883e-08 Final line search alpha, max atom move = 1 9.66883e-08 Iterations, force evaluations = 868 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1955 | 5.1955 | 5.1955 | 0.0 | 95.89 Neigh | 0.054544 | 0.054544 | 0.054544 | 0.0 | 1.01 Comm | 0.044681 | 0.044681 | 0.044681 | 0.0 | 0.82 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.02 Other | | 0.1221 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099084 -19.295017 -19.295017 -11.796652 -8.656256 5.9688791 -32.702578 -19.295017 0 1099100 -19.295704 -19.295704 -1.0380137 -1.1365854 -2.8991475 0.92169188 -19.295704 0 1099200 -19.295858 -19.295858 0.13519172 0.18919923 0.14604052 0.070335401 -19.295858 0 1099300 -19.29586 -19.29586 -0.0012663446 0.015957054 0.015143979 -0.034900068 -19.29586 0 1099400 -19.29586 -19.29586 -0.024335438 0.024425138 -0.0019116991 -0.095519755 -19.29586 0 1099500 -19.29586 -19.29586 -0.0055830647 -0.0015609228 -0.014255647 -0.00093262376 -19.29586 0 1099600 -19.29586 -19.29586 -0.0035717981 -0.00083524518 0.0020418213 -0.011921971 -19.29586 0 1099700 -19.29586 -19.29586 0.0084879898 0.014425401 0.0029843866 0.0080541818 -19.29586 0 1099800 -19.29586 -19.29586 -0.0045812832 -0.00030334782 -0.0088261546 -0.0046143471 -19.29586 0 1099900 -19.29586 -19.29586 -0.00019597978 5.8883477e-05 0.00044229368 -0.0010891165 -19.29586 0 1100000 -19.29586 -19.29586 -0.0001164094 -3.9652868e-05 -9.8644255e-05 -0.00021093107 -19.29586 0 1100100 -19.29586 -19.29586 -8.3104535e-07 -1.0951058e-06 -1.771793e-06 3.7376272e-07 -19.29586 0 1100200 -19.29586 -19.29586 1.4575074e-06 -1.6952537e-07 3.0398294e-06 1.5022181e-06 -19.29586 0 1100300 -19.29586 -19.29586 9.5066834e-08 -6.7753007e-08 2.5631711e-07 9.6636401e-08 -19.29586 0 1100400 -19.29586 -19.29586 5.1518846e-08 1.9117957e-12 9.7895733e-08 5.6658893e-08 -19.29586 0 1100490 -19.29586 -19.29586 -8.2812312e-10 -2.7500897e-09 9.8413072e-10 -7.1841041e-10 -19.29586 0 Loop time of 8.94125 on 1 procs for 1406 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2950166132 -19.2958601721 -19.2958601721 Force two-norm initial, final = 0.146762 1.97511e-11 Force max component initial, final = 0.137399 1.15505e-11 Final line search alpha, max atom move = 0.5 5.77526e-12 Iterations, force evaluations = 1406 2809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6227 | 8.6227 | 8.6227 | 0.0 | 96.44 Neigh | 0.041064 | 0.041064 | 0.041064 | 0.0 | 0.46 Comm | 0.071128 | 0.071128 | 0.071128 | 0.0 | 0.80 Output | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.00 Modify | 0.0015807 | 0.0015807 | 0.0015807 | 0.0 | 0.02 Other | | 0.2044 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 44 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100490 -19.30156 -19.30156 -7.1996265 -11.022353 8.4311465 -19.007673 -19.30156 0 1100500 -19.301739 -19.301739 0.72133727 -0.87923718 0.52403733 2.5192117 -19.301739 0 1100600 -19.301825 -19.301825 -0.035588849 0.018414677 0.10201759 -0.22719882 -19.301825 0 1100700 -19.301826 -19.301826 0.039256799 0.20377291 -0.024927351 -0.061075163 -19.301826 0 1100800 -19.301827 -19.301827 0.1046141 0.1694349 -0.0067677048 0.15117512 -19.301827 0 1100900 -19.30183 -19.30183 -0.00084776421 -0.00095935852 -0.00069626183 -0.00088767227 -19.30183 0 1101000 -19.30183 -19.30183 0.00065284531 0.00097122791 0.00096490726 2.2400754e-05 -19.30183 0 1101100 -19.30183 -19.30183 1.4729574e-05 -2.1066144e-05 -0.0001229173 0.00018817216 -19.30183 0 1101199 -19.30183 -19.30183 1.8795174e-07 -1.2038967e-05 1.0921187e-05 1.6816356e-06 -19.30183 0 Loop time of 4.48355 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3015597485 -19.3018295377 -19.3018295377 Force two-norm initial, final = 0.0999938 2.08813e-07 Force max component initial, final = 0.0798306 5.05599e-08 Final line search alpha, max atom move = 0.5 2.52799e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3151 | 4.3151 | 4.3151 | 0.0 | 96.24 Neigh | 0.028207 | 0.028207 | 0.028207 | 0.0 | 0.63 Comm | 0.036325 | 0.036325 | 0.036325 | 0.0 | 0.81 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.02 Other | | 0.103 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101199 -19.302582 -19.302582 -1.024421 -11.429753 10.677157 -2.3206674 -19.302582 0 1101200 -19.302593 -19.302593 1.4299164 1.4295396 1.0380662 1.8221435 -19.302593 0 1101300 -19.302596 -19.302596 -0.0042383358 0.0023856547 -0.0044421919 -0.01065847 -19.302596 0 1101400 -19.302596 -19.302596 -0.0026025257 -0.0041216769 -0.0013147393 -0.002371161 -19.302596 0 1101500 -19.302596 -19.302596 -0.00029031193 -0.00051872765 5.3826513e-06 -0.00035759079 -19.302596 0 1101600 -19.302596 -19.302596 -0.00037215865 -0.00092994227 -0.00040807365 0.00022153996 -19.302596 0 1101700 -19.302596 -19.302596 -1.1530071e-05 5.9733205e-06 -3.9191631e-05 -1.3719024e-06 -19.302596 0 1101800 -19.302596 -19.302596 -1.223611e-06 2.8057334e-06 -4.6908916e-06 -1.785675e-06 -19.302596 0 1101900 -19.302596 -19.302596 -3.5090545e-07 -1.6730623e-07 4.5257401e-07 -1.3379841e-06 -19.302596 0 1102000 -19.302596 -19.302596 -4.9269126e-08 -6.8268044e-08 -5.1488679e-08 -2.8050653e-08 -19.302596 0 1102049 -19.302596 -19.302596 -1.1645258e-11 1.3605339e-10 -3.5208248e-11 -1.3578091e-10 -19.302596 0 Loop time of 5.37518 on 1 procs for 850 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3025820097 -19.3025964568 -19.3025964568 Force two-norm initial, final = 0.0664216 2.06275e-12 Force max component initial, final = 0.0479939 5.71409e-13 Final line search alpha, max atom move = 1 5.71409e-13 Iterations, force evaluations = 850 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.208 | 5.208 | 5.208 | 0.0 | 96.89 Neigh | 0.0016031 | 0.0016031 | 0.0016031 | 0.0 | 0.03 Comm | 0.041361 | 0.041361 | 0.041361 | 0.0 | 0.77 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.02 Other | | 0.123 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102049 -19.298987 -19.298987 4.3901376 -10.799053 12.090789 11.878677 -19.298987 0 1102100 -19.299092 -19.299092 -0.041863409 -0.014746936 0.005525016 -0.11636831 -19.299092 0 1102200 -19.299095 -19.299095 0.012350853 0.017104935 -0.00074903467 0.020696659 -19.299095 0 1102300 -19.299095 -19.299095 -0.0086370197 -0.012399634 -0.0012345344 -0.01227689 -19.299095 0 1102400 -19.299095 -19.299095 0.0047258732 0.00566902 0.00090696197 0.0076016375 -19.299095 0 1102500 -19.299095 -19.299095 0.0042501252 0.0050381037 0.0041346849 0.0035775869 -19.299095 0 1102600 -19.299095 -19.299095 0.0015705975 0.0032693948 0.0048299762 -0.0033875785 -19.299095 0 1102700 -19.299095 -19.299095 -0.0002938004 7.7991684e-05 -4.9983619e-05 -0.00090940928 -19.299095 0 1102800 -19.299095 -19.299095 -2.8407604e-05 -4.9453758e-05 -3.6415184e-05 6.4613041e-07 -19.299095 0 1102811 -19.299095 -19.299095 -3.7886942e-06 -6.0391891e-06 -5.55028e-06 2.2338647e-07 -19.299095 0 Loop time of 4.84135 on 1 procs for 762 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.29898699 -19.2990953461 -19.2990953461 Force two-norm initial, final = 0.0849445 4.7389e-08 Force max component initial, final = 0.0507682 2.53674e-08 Final line search alpha, max atom move = 1 2.53674e-08 Iterations, force evaluations = 762 1521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6776 | 4.6776 | 4.6776 | 0.0 | 96.62 Neigh | 0.013796 | 0.013796 | 0.013796 | 0.0 | 0.28 Comm | 0.038082 | 0.038082 | 0.038082 | 0.0 | 0.79 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.02 Other | | 0.1108 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102811 -19.292684 -19.292684 7.613692 -9.7782002 11.832892 20.786384 -19.292684 0 1102900 -19.292976 -19.292976 0.23727387 0.029461617 -0.87576416 1.5581242 -19.292976 0 1103000 -19.292984 -19.292984 -0.17364433 -0.16466874 0.17791206 -0.5341763 -19.292984 0 1103100 -19.292984 -19.292984 0.02203819 -0.020022681 0.033622213 0.052515037 -19.292984 0 1103200 -19.292984 -19.292984 0.04531887 0.012383424 0.11039569 0.013177496 -19.292984 0 1103300 -19.292984 -19.292984 -0.0042466564 -0.014239898 -0.0059892723 0.0074892014 -19.292984 0 1103400 -19.292984 -19.292984 -0.00012950899 5.2574686e-05 -0.000265529 -0.00017557267 -19.292984 0 1103500 -19.292984 -19.292984 -3.8267508e-05 1.6311252e-05 -9.822368e-05 -3.2890096e-05 -19.292984 0 1103517 -19.292984 -19.292984 -2.2263234e-08 -1.3092679e-06 1.7823784e-06 -5.3990016e-07 -19.292984 0 Loop time of 4.46752 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2926844112 -19.2929841211 -19.2929841211 Force two-norm initial, final = 0.109846 1.05341e-07 Force max component initial, final = 0.0872906 2.64382e-08 Final line search alpha, max atom move = 0.5 1.32191e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3014 | 4.3014 | 4.3014 | 0.0 | 96.28 Neigh | 0.026824 | 0.026824 | 0.026824 | 0.0 | 0.60 Comm | 0.03603 | 0.03603 | 0.03603 | 0.0 | 0.81 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.02 Other | | 0.1023 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103517 -19.285477 -19.285477 9.1817844 -8.1377959 10.842381 24.840768 -19.285477 0 1103600 -19.285873 -19.285873 -0.22399365 -0.20218956 -0.39501008 -0.074781295 -19.285873 0 1103700 -19.285882 -19.285882 0.016722763 0.033205834 0.0046294555 0.012333001 -19.285882 0 1103800 -19.285882 -19.285882 -0.0092823955 -0.006062944 -0.038300801 0.016516559 -19.285882 0 1103900 -19.285882 -19.285882 0.00048486789 0.00059779714 0.00026155909 0.00059524744 -19.285882 0 1104000 -19.285882 -19.285882 -0.00012087141 -4.241332e-05 -0.00018359543 -0.00013660549 -19.285882 0 1104100 -19.285882 -19.285882 1.8430554e-06 1.8849105e-06 -6.54339e-07 4.2985947e-06 -19.285882 0 1104200 -19.285882 -19.285882 2.8878252e-06 6.7197159e-06 2.6927213e-06 -7.4896164e-07 -19.285882 0 1104221 -19.285882 -19.285882 5.4025901e-07 9.3074768e-07 8.7598368e-07 -1.8595432e-07 -19.285882 0 Loop time of 4.34457 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2854774696 -19.2858817246 -19.2858817246 Force two-norm initial, final = 0.120537 8.39462e-09 Force max component initial, final = 0.104338 3.91104e-09 Final line search alpha, max atom move = 0.5 1.95552e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1787 | 4.1787 | 4.1787 | 0.0 | 96.18 Neigh | 0.031485 | 0.031485 | 0.031485 | 0.0 | 0.72 Comm | 0.0351 | 0.0351 | 0.0351 | 0.0 | 0.81 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.02 Other | | 0.09835 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104221 -19.278581 -19.278581 8.8797523 -6.8082215 9.1961639 24.251315 -19.278581 0 1104300 -19.278955 -19.278955 -0.2087559 -0.20602653 -0.21068831 -0.20955285 -19.278955 0 1104400 -19.278962 -19.278962 0.13986794 0.15365204 0.30504595 -0.039094167 -19.278962 0 1104500 -19.278963 -19.278963 0.035238698 -0.0085920156 -0.0099055136 0.12421362 -19.278963 0 1104600 -19.278963 -19.278963 -0.0077488071 -0.0066148629 -0.0040519837 -0.012579575 -19.278963 0 1104700 -19.278963 -19.278963 -0.0041528254 -0.027359038 0.017509162 -0.0026086001 -19.278963 0 1104800 -19.278963 -19.278963 -0.00020047478 0.00050306249 0.00015189511 -0.0012563819 -19.278963 0 1104900 -19.278963 -19.278963 -2.1435155e-06 -9.7244485e-06 1.1704843e-05 -8.4109406e-06 -19.278963 0 1104937 -19.278963 -19.278963 5.1445766e-08 -2.1253941e-08 2.7127722e-07 -9.5685978e-08 -19.278963 0 Loop time of 4.47329 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2785808285 -19.2789629562 -19.2789629562 Force two-norm initial, final = 0.114334 3.00971e-08 Force max component initial, final = 0.101888 6.31713e-09 Final line search alpha, max atom move = 0.5 3.15857e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.294 | 4.294 | 4.294 | 0.0 | 95.99 Neigh | 0.041303 | 0.041303 | 0.041303 | 0.0 | 0.92 Comm | 0.036429 | 0.036429 | 0.036429 | 0.0 | 0.81 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.02 Other | | 0.1006 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43674 ave 43674 max 43674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43674 Ave neighs/atom = 376.5 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104937 -19.272676 -19.272676 7.7775358 -5.1490476 7.4933037 20.988351 -19.272676 0 1105000 -19.272957 -19.272957 -3.5453787 -0.87554348 -1.8377447 -7.9228479 -19.272957 0 1105100 -19.272964 -19.272964 0.019331219 0.023831139 -0.0066877273 0.040850245 -19.272964 0 1105200 -19.272964 -19.272964 -0.0062064882 0.015643911 -0.022157529 -0.012105847 -19.272964 0 1105300 -19.272964 -19.272964 0.0002076 -0.014331112 0.011262002 0.0036919098 -19.272964 0 1105400 -19.272964 -19.272964 -0.0021665158 -0.0087641995 -0.017055643 0.019320295 -19.272964 0 1105500 -19.272964 -19.272964 -0.0056410386 -0.0055588513 -0.0048675191 -0.0064967454 -19.272964 0 1105600 -19.272964 -19.272964 0.00035744786 0.00044241964 0.00034324753 0.00028667642 -19.272964 0 1105647 -19.272964 -19.272964 1.0070878e-08 -1.8242671e-05 2.1857538e-05 -3.5846547e-06 -19.272964 0 Loop time of 4.52501 on 1 procs for 710 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2726759744 -19.2729639315 -19.2729639315 Force two-norm initial, final = 0.0975875 1.29495e-07 Force max component initial, final = 0.0882008 9.18695e-08 Final line search alpha, max atom move = 0.5 4.59348e-08 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3585 | 4.3585 | 4.3585 | 0.0 | 96.32 Neigh | 0.027092 | 0.027092 | 0.027092 | 0.0 | 0.60 Comm | 0.036284 | 0.036284 | 0.036284 | 0.0 | 0.80 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.02 Other | | 0.1022 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43842 ave 43842 max 43842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43842 Ave neighs/atom = 377.948 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105647 -19.268132 -19.268132 5.885706 -3.6645238 5.3197412 16.001901 -19.268132 0 1105700 -19.268302 -19.268302 0.061431806 0.031692914 -0.010315776 0.16291828 -19.268302 0 1105800 -19.268305 -19.268305 0.046881933 0.074325313 0.099695681 -0.033375196 -19.268305 0 1105900 -19.268305 -19.268305 0.0056901245 0.026925234 -0.0053120696 -0.0045427908 -19.268305 0 1106000 -19.268305 -19.268305 0.0017563007 -0.014756247 0.026621204 -0.0065960552 -19.268305 0 1106100 -19.268305 -19.268305 -0.0029638637 -0.0024594125 -0.0021495644 -0.0042826142 -19.268305 0 1106200 -19.268305 -19.268305 -0.0013850911 -0.0013281281 -0.00046891331 -0.0023582319 -19.268305 0 1106300 -19.268305 -19.268305 -7.8622327e-05 0.001065929 -2.3339392e-05 -0.0012784566 -19.268305 0 1106353 -19.268305 -19.268305 -3.2078838e-08 4.7559682e-06 -6.5471045e-06 1.6948998e-06 -19.268305 0 Loop time of 4.50093 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2681315375 -19.268305437 -19.268305437 Force two-norm initial, final = 0.0736906 4.91041e-07 Force max component initial, final = 0.067261 1.13481e-07 Final line search alpha, max atom move = 0.5 5.67406e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3488 | 4.3488 | 4.3488 | 0.0 | 96.62 Neigh | 0.013139 | 0.013139 | 0.013139 | 0.0 | 0.29 Comm | 0.035343 | 0.035343 | 0.035343 | 0.0 | 0.79 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.02 Other | | 0.1027 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43994 ave 43994 max 43994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43994 Ave neighs/atom = 379.259 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106353 -19.265129 -19.265129 3.899651 -2.4640007 3.4256191 10.737335 -19.265129 0 1106400 -19.265204 -19.265204 -0.14311601 0.49993154 0.55302606 -1.4823056 -19.265204 0 1106500 -19.265206 -19.265206 0.03127867 -0.011871594 -0.03684533 0.14255293 -19.265206 0 1106600 -19.265206 -19.265206 0.085450117 0.12917425 0.08598357 0.041192529 -19.265206 0 1106700 -19.265206 -19.265206 0.0012836488 -0.0082950469 0.013308754 -0.0011627606 -19.265206 0 1106800 -19.265206 -19.265206 0.0036970483 0.0047276638 0.0028916124 0.0034718687 -19.265206 0 1106900 -19.265206 -19.265206 -2.7917118e-05 -0.00014951469 1.9224006e-05 4.6539333e-05 -19.265206 0 1107000 -19.265206 -19.265206 -3.2309549e-05 -1.2797043e-05 -3.5295343e-05 -4.8836262e-05 -19.265206 0 1107100 -19.265206 -19.265206 -4.6114135e-06 -2.2836366e-07 -3.3687709e-06 -1.0237106e-05 -19.265206 0 1107200 -19.265206 -19.265206 -1.5543989e-08 -4.5395402e-09 -7.7698336e-09 -3.4322592e-08 -19.265206 0 1107220 -19.265206 -19.265206 3.4256987e-08 8.4419479e-08 7.9022466e-08 -6.0670983e-08 -19.265206 0 Loop time of 5.51567 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2651291589 -19.2652060186 -19.2652060186 Force two-norm initial, final = 0.0492543 5.76179e-10 Force max component initial, final = 0.0451404 3.54957e-10 Final line search alpha, max atom move = 1 3.54957e-10 Iterations, force evaluations = 867 1731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3306 | 5.3306 | 5.3306 | 0.0 | 96.65 Neigh | 0.014844 | 0.014844 | 0.014844 | 0.0 | 0.27 Comm | 0.043137 | 0.043137 | 0.043137 | 0.0 | 0.78 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.02 Other | | 0.1259 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44474 ave 44474 max 44474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44474 Ave neighs/atom = 383.397 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107220 -19.263765 -19.263765 1.9075723 -1.1727304 1.8033189 5.0921285 -19.263765 0 1107300 -19.263782 -19.263782 0.048855093 0.082407026 -0.0058979329 0.070056187 -19.263782 0 1107400 -19.263782 -19.263782 0.053996837 0.040671772 0.10273999 0.018578746 -19.263782 0 1107500 -19.263782 -19.263782 0.025908756 0.046790578 -0.03067857 0.06161426 -19.263782 0 1107600 -19.263782 -19.263782 -0.0032281712 0.00052099166 -0.0053029843 -0.0049025209 -19.263782 0 1107700 -19.263782 -19.263782 0.00046899961 0.00072567579 -0.00014700882 0.00082833186 -19.263782 0 1107800 -19.263782 -19.263782 2.1752833e-05 2.3936821e-05 4.9737751e-05 -8.4160741e-06 -19.263782 0 1107900 -19.263782 -19.263782 -3.9160868e-09 -9.0383305e-10 3.0693658e-09 -1.3913793e-08 -19.263782 0 1107930 -19.263782 -19.263782 8.6132588e-10 -6.1391254e-09 -2.0930223e-08 2.9653327e-08 -19.263782 0 Loop time of 4.56255 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2637652345 -19.2637822062 -19.2637822062 Force two-norm initial, final = 0.0235793 1.90192e-10 Force max component initial, final = 0.0214101 1.24678e-10 Final line search alpha, max atom move = 0.5 6.23391e-11 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4173 | 4.4173 | 4.4173 | 0.0 | 96.82 Neigh | 0.0052607 | 0.0052607 | 0.0052607 | 0.0 | 0.12 Comm | 0.03505 | 0.03505 | 0.03505 | 0.0 | 0.77 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.02 Other | | 0.1039 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44522 ave 44522 max 44522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44522 Ave neighs/atom = 383.81 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107930 -19.264058 -19.264058 -0.3138806 0.19055593 -0.26379376 -0.86840398 -19.264058 0 1108000 -19.264059 -19.264059 -0.002661395 -0.0066306792 -0.0073492386 0.005995733 -19.264059 0 1108100 -19.264059 -19.264059 0.0014620653 0.0021695305 0.0012882106 0.00092845468 -19.264059 0 1108200 -19.264059 -19.264059 -0.0013125388 -0.00026331369 -0.00023491496 -0.0034393878 -19.264059 0 1108285 -19.264059 -19.264059 -1.7561103e-07 -1.376822e-06 3.1759084e-06 -2.3259194e-06 -19.264059 0 Loop time of 2.21931 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.26405805 -19.2640585407 -19.2640585407 Force two-norm initial, final = 0.0039556 3.21378e-07 Force max component initial, final = 0.00365146 6.73861e-08 Final line search alpha, max atom move = 0.5 3.36931e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1513 | 2.1513 | 2.1513 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016942 | 0.016942 | 0.016942 | 0.0 | 0.76 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.02 Other | | 0.05062 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44506 ave 44506 max 44506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44506 Ave neighs/atom = 383.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108285 -19.266002 -19.266002 -2.5138142 1.2767797 -2.1124569 -6.7057654 -19.266002 0 1108300 -19.266027 -19.266027 0.14831773 0.26651847 -0.19088855 0.36932325 -19.266027 0 1108400 -19.266032 -19.266032 -0.011432911 -0.012346831 -0.0077330099 -0.014218892 -19.266032 0 1108500 -19.266032 -19.266032 -0.0025289089 -0.0022608987 -0.0012558323 -0.0040699958 -19.266032 0 1108595 -19.266032 -19.266032 0.00096555957 0.0029681331 -0.00057514161 0.00050368719 -19.266032 0 Loop time of 1.92296 on 1 procs for 310 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2660022025 -19.2660321705 -19.2660321705 Force two-norm initial, final = 0.0304874 1.39543e-05 Force max component initial, final = 0.0281961 1.24791e-05 Final line search alpha, max atom move = 1 1.24791e-05 Iterations, force evaluations = 310 619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8518 | 1.8518 | 1.8518 | 0.0 | 96.30 Neigh | 0.011206 | 0.011206 | 0.011206 | 0.0 | 0.58 Comm | 0.015805 | 0.015805 | 0.015805 | 0.0 | 0.82 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.02 Other | | 0.04374 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44082 ave 44082 max 44082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44082 Ave neighs/atom = 380.017 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108595 -19.269559 -19.269559 -4.1784313 2.9536593 -3.7488088 -11.740144 -19.269559 0 1108600 -19.269617 -19.269617 4.7759433 11.579466 5.9056369 -3.157273 -19.269617 0 1108700 -19.269656 -19.269656 -0.22483668 -0.22475219 0.45740979 -0.90716764 -19.269656 0 1108800 -19.269656 -19.269656 -0.004940222 0.029089189 -0.01991393 -0.023995925 -19.269656 0 1108900 -19.269656 -19.269656 0.014491141 0.055717629 0.015800832 -0.028045037 -19.269656 0 1109000 -19.269656 -19.269656 0.00030292483 -0.021849959 0.0035574866 0.019201247 -19.269656 0 1109100 -19.269656 -19.269656 -0.0027088369 0.0027400616 0.0044204735 -0.015287046 -19.269656 0 1109200 -19.269656 -19.269656 0.0013861058 0.00053740581 0.0014624812 0.0021584304 -19.269656 0 1109300 -19.269656 -19.269656 2.2483326e-05 -2.7186451e-05 2.853137e-05 6.6105058e-05 -19.269656 0 1109400 -19.269656 -19.269656 -9.5050004e-05 -3.4615098e-06 0.00033890149 -0.00062058999 -19.269656 0 1109500 -19.269656 -19.269656 -5.6032896e-05 -0.0001187199 -8.1302989e-05 3.19242e-05 -19.269656 0 1109552 -19.269656 -19.269656 -3.8102301e-07 -5.6340462e-07 -1.8613463e-06 1.2816819e-06 -19.269656 0 Loop time of 6.01857 on 1 procs for 957 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2695585667 -19.2696563564 -19.2696563564 Force two-norm initial, final = 0.0540993 1.12511e-08 Force max component initial, final = 0.0493605 7.82502e-09 Final line search alpha, max atom move = 1 7.82502e-09 Iterations, force evaluations = 957 1911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8188 | 5.8188 | 5.8188 | 0.0 | 96.68 Neigh | 0.01612 | 0.01612 | 0.01612 | 0.0 | 0.27 Comm | 0.046596 | 0.046596 | 0.046596 | 0.0 | 0.77 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.001039 | 0.001039 | 0.001039 | 0.0 | 0.02 Other | | 0.1358 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44066 ave 44066 max 44066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44066 Ave neighs/atom = 379.879 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109552 -19.274594 -19.274594 -5.992935 3.9218636 -5.4467751 -16.453893 -19.274594 0 1109600 -19.27478 -19.27478 -1.036617 -1.6850343 -0.86150749 -0.56330919 -19.27478 0 1109700 -19.274789 -19.274789 -0.24597733 0.45273978 -0.43175476 -0.758917 -19.274789 0 1109800 -19.27479 -19.27479 0.045673006 0.044855729 0.020838934 0.071324354 -19.27479 0 1109900 -19.27479 -19.27479 -0.010852163 -0.0042215383 -0.015103996 -0.013230955 -19.27479 0 1110000 -19.27479 -19.27479 0.018729141 -0.010559423 0.033666555 0.033080292 -19.27479 0 1110100 -19.27479 -19.27479 -0.004145376 -0.012099493 -0.0024029158 0.002066281 -19.27479 0 1110200 -19.27479 -19.27479 0.0098246128 0.010813988 0.014830632 0.0038292187 -19.27479 0 1110300 -19.27479 -19.27479 0.00090975494 0.0038762208 0.001268898 -0.0024158541 -19.27479 0 1110400 -19.27479 -19.27479 0.0017489224 0.00013124741 0.00092576853 0.0041897513 -19.27479 0 1110500 -19.27479 -19.27479 0.0021944084 0.00095769147 0.00094001098 0.0046855229 -19.27479 0 1110600 -19.27479 -19.27479 0.0023303084 0.001200488 0.00090783693 0.0048826001 -19.27479 0 1110700 -19.27479 -19.27479 -0.00089171068 0.00030340708 -0.00058729298 -0.0023912461 -19.27479 0 1110776 -19.27479 -19.27479 -1.6066333e-06 1.2500872e-08 -2.1411926e-06 -2.6912081e-06 -19.27479 0 Loop time of 7.78567 on 1 procs for 1224 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2745938118 -19.2747899257 -19.2747899257 Force two-norm initial, final = 0.0758513 5.05603e-07 Force max component initial, final = 0.06917 1.29155e-07 Final line search alpha, max atom move = 0.5 6.45776e-08 Iterations, force evaluations = 1224 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5161 | 7.5161 | 7.5161 | 0.0 | 96.54 Neigh | 0.030838 | 0.030838 | 0.030838 | 0.0 | 0.40 Comm | 0.060794 | 0.060794 | 0.060794 | 0.0 | 0.78 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.001385 | 0.001385 | 0.001385 | 0.0 | 0.02 Other | | 0.1763 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43850 ave 43850 max 43850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43850 Ave neighs/atom = 378.017 Neighbor list builds = 35 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110776 -19.280871 -19.280871 -7.2229129 5.1889323 -7.0490912 -19.80858 -19.280871 0 1110800 -19.281121 -19.281121 -2.3288292 -2.0268245 -5.3910235 0.43136024 -19.281121 0 1110900 -19.281166 -19.281166 -0.35366173 -0.22879295 -0.1787426 -0.65344963 -19.281166 0 1111000 -19.28117 -19.28117 0.0068162537 0.0080638863 0.0080056792 0.0043791957 -19.28117 0 1111100 -19.28117 -19.28117 -0.00039294896 0.00040795842 0.00029880363 -0.0018856089 -19.28117 0 1111200 -19.28117 -19.28117 0.0014460518 0.0014413852 0.0010587169 0.0018380534 -19.28117 0 1111300 -19.28117 -19.28117 4.7546996e-06 3.4153945e-06 5.4704724e-06 5.3782318e-06 -19.28117 0 1111400 -19.28117 -19.28117 2.7049268e-07 2.8321536e-07 1.6754051e-07 3.6072217e-07 -19.28117 0 1111449 -19.28117 -19.28117 -7.6502933e-10 -1.7028713e-08 -8.1390501e-10 1.554753e-08 -19.28117 0 Loop time of 4.20702 on 1 procs for 673 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2808706965 -19.2811696063 -19.2811696063 Force two-norm initial, final = 0.0924445 1.03237e-10 Force max component initial, final = 0.0832565 7.15494e-11 Final line search alpha, max atom move = 1 7.15494e-11 Iterations, force evaluations = 673 1341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0305 | 4.0305 | 4.0305 | 0.0 | 95.80 Neigh | 0.046036 | 0.046036 | 0.046036 | 0.0 | 1.09 Comm | 0.034899 | 0.034899 | 0.034899 | 0.0 | 0.83 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.00 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.02 Other | | 0.09474 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43785 ave 43785 max 43785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43785 Ave neighs/atom = 377.457 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111449 -19.287915 -19.287915 -8.2238473 6.521861 -8.6832582 -22.510145 -19.287915 0 1111500 -19.288271 -19.288271 1.7032695 3.7557252 -0.12146916 1.4755525 -19.288271 0 1111600 -19.288287 -19.288287 0.005519107 0.033984272 0.053454936 -0.070881887 -19.288287 0 1111700 -19.288288 -19.288288 0.027594828 0.06079208 0.14362266 -0.12163026 -19.288288 0 1111800 -19.288288 -19.288288 -0.011993598 -0.01405098 -0.0093540322 -0.012575781 -19.288288 0 1111900 -19.288288 -19.288288 0.00061610557 0.0029760666 -0.0048997843 0.0037720344 -19.288288 0 1112000 -19.288288 -19.288288 0.00016964802 0.00059611391 -0.00064519591 0.00055802606 -19.288288 0 1112100 -19.288288 -19.288288 1.22988e-05 1.4710113e-05 -2.7872397e-05 5.0058683e-05 -19.288288 0 1112152 -19.288288 -19.288288 2.5306854e-07 -4.5994266e-08 -2.1537818e-07 1.0205781e-06 -19.288288 0 Loop time of 4.38144 on 1 procs for 703 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2879154047 -19.2882881367 -19.2882881367 Force two-norm initial, final = 0.106544 7.21719e-09 Force max component initial, final = 0.0945897 4.28879e-09 Final line search alpha, max atom move = 1 4.28879e-09 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2127 | 4.2127 | 4.2127 | 0.0 | 96.15 Neigh | 0.031713 | 0.031713 | 0.031713 | 0.0 | 0.72 Comm | 0.035864 | 0.035864 | 0.035864 | 0.0 | 0.82 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.00 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.02 Other | | 0.1002 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43569 ave 43569 max 43569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43569 Ave neighs/atom = 375.595 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112152 -19.294934 -19.294934 -8.0193621 7.9692948 -10.04851 -21.978871 -19.294934 0 1112200 -19.295273 -19.295273 0.42580373 0.55283174 0.036973655 0.6876058 -19.295273 0 1112300 -19.295289 -19.295289 -0.26129204 0.055028672 -0.16732261 -0.67158218 -19.295289 0 1112400 -19.295292 -19.295292 -0.18914606 -0.36415361 -0.20500926 0.00172469 -19.295292 0 1112500 -19.295293 -19.295293 -0.30775948 -0.12884132 -0.36685971 -0.4275774 -19.295293 0 1112600 -19.295296 -19.295296 -0.0078537677 -0.00099242306 -0.017896456 -0.0046724239 -19.295296 0 1112700 -19.295296 -19.295296 -0.011919199 -0.021479111 -0.0081720314 -0.0061064548 -19.295296 0 1112800 -19.295296 -19.295296 2.8495583e-06 -1.6484584e-05 2.1652558e-05 3.3807006e-06 -19.295296 0 1112858 -19.295296 -19.295296 -3.7070379e-09 9.5323562e-08 -1.2224084e-07 1.5796164e-08 -19.295296 0 Loop time of 4.53999 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.294934307 -19.2952961565 -19.2952961565 Force two-norm initial, final = 0.108351 1.14625e-08 Force max component initial, final = 0.0923339 3.24016e-09 Final line search alpha, max atom move = 0.5 1.62008e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3684 | 4.3684 | 4.3684 | 0.0 | 96.22 Neigh | 0.030115 | 0.030115 | 0.030115 | 0.0 | 0.66 Comm | 0.036947 | 0.036947 | 0.036947 | 0.0 | 0.81 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.00 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.02 Other | | 0.1036 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43593 ave 43593 max 43593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43593 Ave neighs/atom = 375.802 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112858 -19.30063 -19.30063 -6.2752255 9.424623 -10.997569 -17.252731 -19.30063 0 1112900 -19.30085 -19.30085 1.2500721 1.3121277 0.38686306 2.0512255 -19.30085 0 1113000 -19.300863 -19.300863 0.025993918 0.27391572 0.058277158 -0.25421112 -19.300863 0 1113100 -19.300864 -19.300864 0.023437498 -0.019255943 0.033608107 0.05596033 -19.300864 0 1113200 -19.300864 -19.300864 0.0089829193 0.039258715 -0.0013950188 -0.010914938 -19.300864 0 1113300 -19.300864 -19.300864 -0.016279733 -0.01184007 -0.02255664 -0.014442489 -19.300864 0 1113400 -19.300864 -19.300864 -0.0017198018 0.0023745358 -0.004869385 -0.0026645561 -19.300864 0 1113411 -19.300864 -19.300864 -8.0102669e-05 -0.00039981678 0.0003431087 -0.00018359992 -19.300864 0 Loop time of 3.546 on 1 procs for 553 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3006297973 -19.3008639154 -19.3008639154 Force two-norm initial, final = 0.0956661 2.74285e-06 Force max component initial, final = 0.0724618 1.67854e-06 Final line search alpha, max atom move = 1 1.67854e-06 Iterations, force evaluations = 553 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4164 | 3.4164 | 3.4164 | 0.0 | 96.35 Neigh | 0.019169 | 0.019169 | 0.019169 | 0.0 | 0.54 Comm | 0.028498 | 0.028498 | 0.028498 | 0.0 | 0.80 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.02 Other | | 0.0812 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43617 ave 43617 max 43617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43617 Ave neighs/atom = 376.009 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113411 -19.303245 -19.303245 -2.6859616 10.872985 -11.160519 -7.7703508 -19.303245 0 1113500 -19.303301 -19.303301 -0.050190831 0.31117977 -0.43583414 -0.025918125 -19.303301 0 1113600 -19.303301 -19.303301 -0.00048030849 -0.0047191681 0.0010783293 0.0021999133 -19.303301 0 1113700 -19.303301 -19.303301 -0.0040900874 -0.0010921314 -0.0072418863 -0.0039362444 -19.303301 0 1113800 -19.303301 -19.303301 -0.0047784291 0.0018302616 -0.012886394 -0.003279155 -19.303301 0 1113900 -19.303301 -19.303301 -4.8400929e-05 -0.00058575166 0.0013366382 -0.00089608931 -19.303301 0 1114000 -19.303301 -19.303301 -1.5188645e-05 -0.00011412989 7.3234603e-05 -4.6706481e-06 -19.303301 0 1114100 -19.303301 -19.303301 -7.1524065e-05 -0.0001988959 -0.00021742182 0.00020174552 -19.303301 0 1114125 -19.303301 -19.303301 2.1682656e-07 2.0548002e-07 1.4498629e-07 3.0001338e-07 -19.303301 0 Loop time of 4.43461 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3032450467 -19.3033013009 -19.3033013009 Force two-norm initial, final = 0.0733968 8.79916e-08 Force max component initial, final = 0.0468658 2.38197e-08 Final line search alpha, max atom move = 0.5 1.19099e-08 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2859 | 4.2859 | 4.2859 | 0.0 | 96.65 Neigh | 0.011498 | 0.011498 | 0.011498 | 0.0 | 0.26 Comm | 0.034874 | 0.034874 | 0.034874 | 0.0 | 0.79 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.02 Other | | 0.1014 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43654 ave 43654 max 43654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43654 Ave neighs/atom = 376.328 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114125 -19.301017 -19.301017 2.7257425 11.54693 -10.434882 7.0651798 -19.301017 0 1114200 -19.30106 -19.30106 -0.32288247 -0.1438969 -0.31398244 -0.51076806 -19.30106 0 1114300 -19.301062 -19.301062 0.18676288 0.32797587 0.058930254 0.17338251 -19.301062 0 1114400 -19.301063 -19.301063 -0.0019321074 0.033033343 -0.081595866 0.042766201 -19.301063 0 1114500 -19.301063 -19.301063 0.02557412 0.080996442 -0.062113407 0.057839326 -19.301063 0 1114600 -19.301063 -19.301063 0.0041379753 0.003701742 -0.0024531662 0.01116535 -19.301063 0 1114700 -19.301063 -19.301063 0.00089790897 0.0026666233 0.00029633766 -0.00026923401 -19.301063 0 1114800 -19.301063 -19.301063 0.0028623211 0.0047725218 0.0021977428 0.0016166987 -19.301063 0 1114900 -19.301063 -19.301063 9.3770388e-05 0.00035476528 -0.000208533 0.00013507888 -19.301063 0 1114950 -19.301063 -19.301063 -0.001441552 -0.0031840144 8.8167539e-05 -0.001228809 -19.301063 0 Loop time of 5.26608 on 1 procs for 825 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.301017388 -19.3010628168 -19.3010628168 Force two-norm initial, final = 0.072006 1.4364e-05 Force max component initial, final = 0.0484848 1.33676e-05 Final line search alpha, max atom move = 1 1.33676e-05 Iterations, force evaluations = 825 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0876 | 5.0876 | 5.0876 | 0.0 | 96.61 Neigh | 0.015381 | 0.015381 | 0.015381 | 0.0 | 0.29 Comm | 0.041417 | 0.041417 | 0.041417 | 0.0 | 0.79 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.02 Other | | 0.1206 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43646 ave 43646 max 43646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43646 Ave neighs/atom = 376.259 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114950 -19.29312 -19.29312 9.4375646 11.297936 -8.6538155 25.668573 -19.29312 0 1115000 -19.293548 -19.293548 -0.087883456 -0.13856411 -0.05368672 -0.07139954 -19.293548 0 1115100 -19.293562 -19.293562 0.012957191 0.0081864902 0.0049317261 0.025753357 -19.293562 0 1115200 -19.293562 -19.293562 0.015568852 0.015036583 0.021677833 0.0099921405 -19.293562 0 1115300 -19.293562 -19.293562 -0.0015148993 0.0033715195 -0.0044805069 -0.0034357104 -19.293562 0 1115400 -19.293562 -19.293562 0.00099712284 -0.00075948417 0.0030992541 0.00065159857 -19.293562 0 1115500 -19.293562 -19.293562 0.00018278261 0.00010037567 0.00025209802 0.00019587414 -19.293562 0 1115541 -19.293562 -19.293562 0.00011313654 3.0240508e-05 0.00017667018 0.00013249892 -19.293562 0 Loop time of 3.74724 on 1 procs for 591 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2931198143 -19.2935617074 -19.2935617074 Force two-norm initial, final = 0.125013 9.38447e-07 Force max component initial, final = 0.107789 7.42206e-07 Final line search alpha, max atom move = 1 7.42206e-07 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6016 | 3.6016 | 3.6016 | 0.0 | 96.11 Neigh | 0.029892 | 0.029892 | 0.029892 | 0.0 | 0.80 Comm | 0.030378 | 0.030378 | 0.030378 | 0.0 | 0.81 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.02 Other | | 0.08467 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43630 ave 43630 max 43630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43630 Ave neighs/atom = 376.121 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115541 -19.280438 -19.280438 15.520988 9.7394236 -6.2808748 43.104415 -19.280438 0 1115600 -19.281575 -19.281575 -0.20247206 0.067314603 -0.42205131 -0.25267947 -19.281575 0 1115700 -19.281605 -19.281605 -0.055680201 0.22714725 -0.49260645 0.098418605 -19.281605 0 1115800 -19.281605 -19.281605 -0.068759807 0.10463447 -0.19564324 -0.11527065 -19.281605 0 1115900 -19.281605 -19.281605 0.079070204 0.070829808 0.088895491 0.077485312 -19.281605 0 1116000 -19.281606 -19.281606 -0.00012192006 -0.0044382685 0.0023690617 0.0017034467 -19.281606 0 1116100 -19.281606 -19.281606 0.00098723347 0.0002363781 0.0017632991 0.0009620232 -19.281606 0 1116200 -19.281606 -19.281606 -5.6193063e-05 -0.00063354159 0.00052247832 -5.7515919e-05 -19.281606 0 1116250 -19.281606 -19.281606 1.8578399e-07 -1.1337138e-05 9.4513535e-06 2.4431367e-06 -19.281606 0 Loop time of 4.49194 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2804382658 -19.2816055653 -19.2816055653 Force two-norm initial, final = 0.190735 1.64832e-07 Force max component initial, final = 0.181051 4.76389e-08 Final line search alpha, max atom move = 0.5 2.38195e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3132 | 4.3132 | 4.3132 | 0.0 | 96.02 Neigh | 0.040297 | 0.040297 | 0.040297 | 0.0 | 0.90 Comm | 0.036534 | 0.036534 | 0.036534 | 0.0 | 0.81 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.00 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.02 Other | | 0.1009 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43606 ave 43606 max 43606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43606 Ave neighs/atom = 375.914 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116250 -19.26507 -19.26507 19.567731 7.1638224 -4.1333412 55.672711 -19.26507 0 1116300 -19.266831 -19.266831 -0.21681058 -0.54460178 -0.75143575 0.6456058 -19.266831 0 1116400 -19.266914 -19.266914 -0.12823223 -0.1842535 -0.091973675 -0.10846953 -19.266914 0 1116500 -19.266916 -19.266916 -0.014594113 -0.11293383 -0.050239208 0.1193907 -19.266916 0 1116600 -19.266916 -19.266916 -0.03925364 -0.029988806 0.027770233 -0.11554235 -19.266916 0 1116700 -19.266916 -19.266916 -0.012653624 -0.010085145 -0.015768834 -0.012106893 -19.266916 0 1116800 -19.266916 -19.266916 0.00096953221 0.00023747448 0.0012977116 0.0013734106 -19.266916 0 1116900 -19.266916 -19.266916 -0.0014146783 -0.0016462554 -0.0010686353 -0.0015291442 -19.266916 0 1116992 -19.266916 -19.266916 0.00013802923 0.00020461826 0.00019559807 1.3871353e-05 -19.266916 0 Loop time of 4.61793 on 1 procs for 742 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2650703641 -19.2669164618 -19.2669164618 Force two-norm initial, final = 0.240714 1.24251e-06 Force max component initial, final = 0.233938 8.60337e-07 Final line search alpha, max atom move = 1 8.60337e-07 Iterations, force evaluations = 742 1479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4117 | 4.4117 | 4.4117 | 0.0 | 95.53 Neigh | 0.062676 | 0.062676 | 0.062676 | 0.0 | 1.36 Comm | 0.039012 | 0.039012 | 0.039012 | 0.0 | 0.84 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.02 Other | | 0.1035 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43530 ave 43530 max 43530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43530 Ave neighs/atom = 375.259 Neighbor list builds = 68 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116992 -19.249095 -19.249095 21.121857 4.294495 -2.4027865 61.473861 -19.249095 0 1117000 -19.250613 -19.250613 -2.4904813 -2.4798727 -2.5867216 -2.4048497 -19.250613 0 1117100 -19.25125 -19.25125 0.3033489 0.078257024 1.0119556 -0.18016595 -19.25125 0 1117200 -19.251272 -19.251272 -0.14430087 -0.23384506 -0.040789674 -0.15826787 -19.251272 0 1117300 -19.251272 -19.251272 0.028206399 0.062906361 0.04182763 -0.020114794 -19.251272 0 1117400 -19.251272 -19.251272 -0.001114809 0.0044982323 -0.008717363 0.00087470382 -19.251272 0 1117500 -19.251272 -19.251272 0.00080222171 0.0012813031 0.0010938686 3.1493483e-05 -19.251272 0 1117508 -19.251272 -19.251272 -0.00028450857 0.00055608009 -0.00099341193 -0.00041619386 -19.251272 0 Loop time of 3.32724 on 1 procs for 516 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2490951161 -19.2512721745 -19.2512721745 Force two-norm initial, final = 0.263871 5.57377e-06 Force max component initial, final = 0.258453 4.17897e-06 Final line search alpha, max atom move = 1 4.17897e-06 Iterations, force evaluations = 516 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1647 | 3.1647 | 3.1647 | 0.0 | 95.11 Neigh | 0.058564 | 0.058564 | 0.058564 | 0.0 | 1.76 Comm | 0.028967 | 0.028967 | 0.028967 | 0.0 | 0.87 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.00 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.02 Other | | 0.07433 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117508 -19.233832 -19.233832 20.72612 1.4583803 -1.2047708 61.92475 -19.233832 0 1117600 -19.235962 -19.235962 0.15982933 0.121507 0.16393896 0.19404204 -19.235962 0 1117700 -19.235996 -19.235996 0.23497842 0.096094524 0.56966625 0.03917449 -19.235996 0 1117800 -19.235997 -19.235997 0.15328185 0.05248467 0.26113337 0.14622752 -19.235997 0 1117900 -19.235997 -19.235997 -0.0098982657 -0.10625228 0.088877923 -0.012320439 -19.235997 0 1118000 -19.235998 -19.235998 0.0035762655 -0.0092986965 0.0064508519 0.013576641 -19.235998 0 1118100 -19.235998 -19.235998 -0.0036278528 0.0041441961 -0.021874499 0.0068467444 -19.235998 0 1118200 -19.235998 -19.235998 -0.004665144 0.0008019066 0.0075747986 -0.022372137 -19.235998 0 1118300 -19.235998 -19.235998 0.0018871326 0.0034443845 0.0016504994 0.0005665138 -19.235998 0 1118308 -19.235998 -19.235998 -0.0001028585 -0.00012124333 -5.4893902e-05 -0.00013243826 -19.235998 0 Loop time of 5.05985 on 1 procs for 800 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2338319318 -19.2359975838 -19.2359975838 Force two-norm initial, final = 0.265134 1.02478e-06 Force max component initial, final = 0.260504 5.571e-07 Final line search alpha, max atom move = 0.5 2.7855e-07 Iterations, force evaluations = 800 1597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8405 | 4.8405 | 4.8405 | 0.0 | 95.67 Neigh | 0.059807 | 0.059807 | 0.059807 | 0.0 | 1.18 Comm | 0.042884 | 0.042884 | 0.042884 | 0.0 | 0.85 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.02 Other | | 0.1155 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118308 -19.219966 -19.219966 19.447147 -0.11032857 -0.42444743 58.876217 -19.219966 0 1118400 -19.22187 -19.22187 0.54158066 -1.3346646 0.47892237 2.4804842 -19.22187 0 1118500 -19.221887 -19.221887 -0.48300707 -0.55528487 -0.2807771 -0.61295922 -19.221887 0 1118600 -19.221888 -19.221888 0.19195422 0.096407323 0.2188419 0.26061345 -19.221888 0 1118700 -19.221888 -19.221888 -0.13092302 -0.17567755 -0.076347323 -0.14074419 -19.221888 0 1118800 -19.221888 -19.221888 -0.0049507454 0.011442069 0.010167338 -0.036461644 -19.221888 0 1118900 -19.221888 -19.221888 0.011621642 0.01487544 0.0089322095 0.011057276 -19.221888 0 1119000 -19.221888 -19.221888 0.00040492853 -0.001370601 0.00046525524 0.0021201314 -19.221888 0 1119100 -19.221888 -19.221888 0.00018899556 0.00056019613 0.00031864438 -0.00031185382 -19.221888 0 1119200 -19.221888 -19.221888 9.1830893e-06 -0.00045277943 -9.9323384e-05 0.00057965209 -19.221888 0 1119225 -19.221888 -19.221888 0.00064237473 0.0010378221 0.00099792611 -0.00010862399 -19.221888 0 Loop time of 5.81927 on 1 procs for 917 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2199656788 -19.2218881263 -19.2218881263 Force two-norm initial, final = 0.251978 6.14798e-06 Force max component initial, final = 0.247832 4.37164e-06 Final line search alpha, max atom move = 1 4.37164e-06 Iterations, force evaluations = 917 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5806 | 5.5806 | 5.5806 | 0.0 | 95.90 Neigh | 0.056741 | 0.056741 | 0.056741 | 0.0 | 0.98 Comm | 0.048218 | 0.048218 | 0.048218 | 0.0 | 0.83 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.02 Other | | 0.1325 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119225 -19.207728 -19.207728 17.515611 -1.1658178 -0.010060578 53.722712 -19.207728 0 1119300 -19.209293 -19.209293 -0.22997297 -0.22473888 -0.23774048 -0.22743955 -19.209293 0 1119400 -19.209317 -19.209317 -0.32911203 0.0087107437 -0.41897854 -0.57706829 -19.209317 0 1119500 -19.209319 -19.209319 0.21615407 0.092086716 0.31183632 0.24453916 -19.209319 0 1119600 -19.209321 -19.209321 0.41674394 0.34388325 0.592947 0.31340157 -19.209321 0 1119700 -19.209321 -19.209321 0.028563113 -0.051843962 0.037497861 0.10003544 -19.209321 0 1119800 -19.209321 -19.209321 0.011669671 0.028162721 0.0077764371 -0.00093014586 -19.209321 0 1119900 -19.209321 -19.209321 0.0024551717 0.0050881867 0.0036173016 -0.0013399731 -19.209321 0 1120000 -19.209321 -19.209321 -0.00099290865 -0.0011839269 -0.0011469311 -0.00064786791 -19.209321 0 1120100 -19.209321 -19.209321 -6.9528937e-05 -0.0001686978 -0.00017777795 0.00013788894 -19.209321 0 1120200 -19.209321 -19.209321 0.00015892783 0.00014025419 6.9782927e-05 0.00026674637 -19.209321 0 1120300 -19.209321 -19.209321 3.1200278e-07 -5.0795879e-07 8.5712132e-07 5.8684583e-07 -19.209321 0 1120400 -19.209321 -19.209321 -3.3862406e-08 -3.5540003e-08 -3.9432565e-08 -2.6614648e-08 -19.209321 0 1120469 -19.209321 -19.209321 3.7879042e-11 9.225721e-11 4.6535632e-11 -2.5155717e-11 -19.209321 0 Loop time of 7.95076 on 1 procs for 1244 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2077281673 -19.2093212659 -19.2093212659 Force two-norm initial, final = 0.229968 5.98215e-13 Force max component initial, final = 0.226274 3.88828e-13 Final line search alpha, max atom move = 1 3.88828e-13 Iterations, force evaluations = 1244 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6364 | 7.6364 | 7.6364 | 0.0 | 96.05 Neigh | 0.065446 | 0.065446 | 0.065446 | 0.0 | 0.82 Comm | 0.065159 | 0.065159 | 0.065159 | 0.0 | 0.82 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.001399 | 0.001399 | 0.001399 | 0.0 | 0.02 Other | | 0.182 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120469 -19.211221 -19.211221 -2.4929322 -0.72794632 0.73014301 -7.4809934 -19.211221 0 1120500 -19.211255 -19.211255 -0.092592173 -0.37942005 0.069159562 0.032483974 -19.211255 0 1120600 -19.211257 -19.211257 -0.031967609 -0.060460966 -0.042141506 0.006699647 -19.211257 0 1120700 -19.211257 -19.211257 -0.0025715397 -0.0062689233 -0.0073062136 0.0058605177 -19.211257 0 1120800 -19.211257 -19.211257 -0.0079434785 0.014898053 -0.030010238 -0.0087182509 -19.211257 0 1120900 -19.211257 -19.211257 0.0001386539 0.00013002196 -0.00058594642 0.00087188615 -19.211257 0 1121000 -19.211257 -19.211257 -0.00027827759 -0.00055766411 0.00051986862 -0.00079703728 -19.211257 0 1121034 -19.211257 -19.211257 0.00019135323 0.0001403323 0.00018066563 0.00025306178 -19.211257 0 Loop time of 3.5223 on 1 procs for 565 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2112214432 -19.2112574497 -19.2112574497 Force two-norm initial, final = 0.0323106 1.49724e-06 Force max component initial, final = 0.0315268 1.06647e-06 Final line search alpha, max atom move = 1 1.06647e-06 Iterations, force evaluations = 565 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4032 | 3.4032 | 3.4032 | 0.0 | 96.62 Neigh | 0.010201 | 0.010201 | 0.010201 | 0.0 | 0.29 Comm | 0.027995 | 0.027995 | 0.027995 | 0.0 | 0.79 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.02 Other | | 0.08021 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121034 -19.19915 -19.19915 15.274127 -1.7765188 0.37174731 47.227152 -19.19915 0 1121100 -19.200346 -19.200346 1.3154923 2.967837 1.2363961 -0.25775638 -19.200346 0 1121200 -19.200378 -19.200378 0.066157126 0.057808315 0.0085245655 0.1321385 -19.200378 0 1121300 -19.200378 -19.200378 0.05227043 0.054729843 0.032902773 0.069178674 -19.200378 0 1121400 -19.200379 -19.200379 -0.0031459064 -0.0069262728 0.0003539508 -0.0028653972 -19.200379 0 1121500 -19.200379 -19.200379 -0.0023776394 -0.0029557288 -0.0051840688 0.0010068794 -19.200379 0 1121600 -19.200379 -19.200379 0.0010869683 0.0027622048 0.0017120044 -0.0012133044 -19.200379 0 1121700 -19.200379 -19.200379 -5.4266249e-05 -0.00032864096 0.00029829669 -0.00013245447 -19.200379 0 1121800 -19.200379 -19.200379 4.3475507e-05 -1.901209e-05 4.8416086e-05 0.00010102252 -19.200379 0 1121900 -19.200379 -19.200379 -3.5230785e-06 -5.418564e-06 -2.9741581e-06 -2.1765133e-06 -19.200379 0 1122000 -19.200379 -19.200379 5.9372212e-08 1.2050887e-07 5.470172e-08 2.9060475e-09 -19.200379 0 1122093 -19.200379 -19.200379 -1.58015e-11 -1.3653429e-10 -1.4233773e-10 2.3146752e-10 -19.200379 0 Loop time of 6.51511 on 1 procs for 1059 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1991496335 -19.200378517 -19.200378517 Force two-norm initial, final = 0.202263 1.86207e-12 Force max component initial, final = 0.199009 9.75366e-13 Final line search alpha, max atom move = 0.5 4.87683e-13 Iterations, force evaluations = 1059 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2616 | 6.2616 | 6.2616 | 0.0 | 96.11 Neigh | 0.049379 | 0.049379 | 0.049379 | 0.0 | 0.76 Comm | 0.053299 | 0.053299 | 0.053299 | 0.0 | 0.82 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.00 Modify | 0.0011415 | 0.0011415 | 0.0011415 | 0.0 | 0.02 Other | | 0.1495 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 56 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122093 -19.190255 -19.190255 12.70136 -2.3885829 0.26009423 40.232568 -19.190255 0 1122100 -19.190873 -19.190873 2.1360009 0.61765564 0.096446921 5.6939 -19.190873 0 1122200 -19.191156 -19.191156 -0.63025946 0.046519114 -1.1159646 -0.82133292 -19.191156 0 1122300 -19.191159 -19.191159 0.066012463 0.058290186 0.13322295 0.0065242548 -19.191159 0 1122400 -19.191159 -19.191159 -0.012085735 -0.0042706211 -0.023115692 -0.0088708924 -19.191159 0 1122500 -19.191159 -19.191159 -0.0010786181 -0.0020453329 8.8103254e-06 -0.0011993317 -19.191159 0 1122600 -19.191159 -19.191159 6.3107023e-05 -0.0016061825 0.0019124291 -0.00011692548 -19.191159 0 1122700 -19.191159 -19.191159 0.0002220252 9.523545e-05 0.000365103 0.00020573714 -19.191159 0 1122800 -19.191159 -19.191159 -1.626642e-05 -1.666853e-05 -1.5858657e-05 -1.6272072e-05 -19.191159 0 1122900 -19.191159 -19.191159 5.3034781e-07 1.0780041e-05 -3.7135947e-06 -5.4754031e-06 -19.191159 0 1123000 -19.191159 -19.191159 -1.3626071e-07 -1.8050335e-07 -7.0629789e-08 -1.5764898e-07 -19.191159 0 1123100 -19.191159 -19.191159 4.2210103e-10 4.9438895e-10 1.035093e-10 6.6840483e-10 -19.191159 0 1123119 -19.191159 -19.191159 1.79135e-11 1.4234343e-10 -2.3454846e-10 1.4594552e-10 -19.191159 0 Loop time of 6.40042 on 1 procs for 1026 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1902552115 -19.1911590973 -19.1911590973 Force two-norm initial, final = 0.172526 1.96424e-12 Force max component initial, final = 0.169621 9.89247e-13 Final line search alpha, max atom move = 1 9.89247e-13 Iterations, force evaluations = 1026 2049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1745 | 6.1745 | 6.1745 | 0.0 | 96.47 Neigh | 0.027683 | 0.027683 | 0.027683 | 0.0 | 0.43 Comm | 0.0509 | 0.0509 | 0.0509 | 0.0 | 0.80 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.00 Modify | 0.0011096 | 0.0011096 | 0.0011096 | 0.0 | 0.02 Other | | 0.146 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123119 -19.182929 -19.182929 10.472406 -2.4358408 0.43428703 33.418771 -19.182929 0 1123200 -19.183546 -19.183546 0.48582307 1.7188463 0.03670156 -0.29807864 -19.183546 0 1123300 -19.183553 -19.183553 0.25173881 0.51121494 0.22272199 0.021279495 -19.183553 0 1123400 -19.183555 -19.183555 0.11912456 0.29112269 -0.029738452 0.095989459 -19.183555 0 1123500 -19.183558 -19.183558 0.32471702 0.35488491 0.2452238 0.37404233 -19.183558 0 1123600 -19.183559 -19.183559 -0.01742298 -0.025695558 -0.052812431 0.02623905 -19.183559 0 1123700 -19.183559 -19.183559 -0.021065774 -0.018218427 -0.097646226 0.052667332 -19.183559 0 1123800 -19.183559 -19.183559 -0.0032338554 0.003382798 -0.016125128 0.0030407641 -19.183559 0 1123900 -19.183559 -19.183559 -0.0001084828 -0.00085878792 0.00029968102 0.00023365849 -19.183559 0 1124000 -19.183559 -19.183559 -0.00010348422 -7.6159451e-05 -0.00016622386 -6.8069352e-05 -19.183559 0 1124018 -19.183559 -19.183559 -3.5844389e-05 -0.0001897664 -2.0752644e-05 0.00010298588 -19.183559 0 Loop time of 5.76151 on 1 procs for 899 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1829290419 -19.1835591325 -19.1835591325 Force two-norm initial, final = 0.143457 1.02016e-06 Force max component initial, final = 0.140956 8.00741e-07 Final line search alpha, max atom move = 1 8.00741e-07 Iterations, force evaluations = 899 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5477 | 5.5477 | 5.5477 | 0.0 | 96.29 Neigh | 0.035828 | 0.035828 | 0.035828 | 0.0 | 0.62 Comm | 0.045698 | 0.045698 | 0.045698 | 0.0 | 0.79 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.02 Other | | 0.1311 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124018 -19.177097 -19.177097 8.410305 -2.0814256 0.45767026 26.85467 -19.177097 0 1124100 -19.1775 -19.1775 0.032258667 -0.11354377 0.067613398 0.14270637 -19.1775 0 1124200 -19.177505 -19.177505 0.098251602 0.27450648 -0.081188639 0.10143697 -19.177505 0 1124300 -19.177506 -19.177506 0.00033351279 0.00026287572 -0.00060011883 0.0013377815 -19.177506 0 1124400 -19.177506 -19.177506 0.010654698 0.0062704999 0.0089915753 0.016702019 -19.177506 0 1124426 -19.177506 -19.177506 0.001091126 0.0018284569 0.0023995178 -0.00095459666 -19.177506 0 Loop time of 2.56651 on 1 procs for 408 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1770969212 -19.1775061346 -19.1775061346 Force two-norm initial, final = 0.115322 1.43928e-05 Force max component initial, final = 0.113312 1.01274e-05 Final line search alpha, max atom move = 1 1.01274e-05 Iterations, force evaluations = 408 813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4577 | 2.4577 | 2.4577 | 0.0 | 95.76 Neigh | 0.028837 | 0.028837 | 0.028837 | 0.0 | 1.12 Comm | 0.021476 | 0.021476 | 0.021476 | 0.0 | 0.84 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.02 Other | | 0.05789 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124426 -19.172691 -19.172691 6.1181952 -1.9011793 0.25096217 20.004803 -19.172691 0 1124500 -19.172919 -19.172919 -0.81128688 -0.53124221 -0.76397504 -1.1386434 -19.172919 0 1124600 -19.172923 -19.172923 -0.062523571 -0.25150016 -0.073089236 0.13701868 -19.172923 0 1124700 -19.172923 -19.172923 -0.054793158 0.075062889 -0.080356108 -0.15908626 -19.172923 0 1124800 -19.172924 -19.172924 0.1284089 0.43902158 -0.13774199 0.083947107 -19.172924 0 1124900 -19.172925 -19.172925 0.0026677087 0.0083238842 -0.011121996 0.010801238 -19.172925 0 1125000 -19.172925 -19.172925 -5.7556813e-05 -0.00014025539 -4.310229e-06 -2.8104824e-05 -19.172925 0 1125100 -19.172925 -19.172925 -1.1722591e-05 -1.8595924e-05 4.9698508e-05 -6.6270359e-05 -19.172925 0 1125139 -19.172925 -19.172925 -7.4177537e-07 -1.3811027e-06 -6.6272184e-07 -1.8150158e-07 -19.172925 0 Loop time of 4.52256 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1726906812 -19.1729252089 -19.1729252089 Force two-norm initial, final = 0.0860662 6.96466e-09 Force max component initial, final = 0.0844352 5.83077e-09 Final line search alpha, max atom move = 0.5 2.91538e-09 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3588 | 4.3588 | 4.3588 | 0.0 | 96.38 Neigh | 0.023936 | 0.023936 | 0.023936 | 0.0 | 0.53 Comm | 0.035753 | 0.035753 | 0.035753 | 0.0 | 0.79 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.02 Other | | 0.1032 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125139 -19.169646 -19.169646 4.1515721 -1.4190097 0.0063880387 13.867338 -19.169646 0 1125200 -19.169758 -19.169758 0.35084047 -0.30838324 0.65338454 0.7075201 -19.169758 0 1125300 -19.169759 -19.169759 0.021803523 0.021811272 0.071043441 -0.027444144 -19.169759 0 1125400 -19.169759 -19.169759 4.4077108e-06 -3.8945226e-06 -0.00017984574 0.0001969634 -19.169759 0 1125494 -19.169759 -19.169759 -5.0377962e-09 2.70703e-11 1.0131719e-07 -1.1645765e-07 -19.169759 0 Loop time of 2.21178 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1696460803 -19.169759487 -19.169759487 Force two-norm initial, final = 0.0596915 7.06369e-08 Force max component initial, final = 0.0585441 1.46637e-08 Final line search alpha, max atom move = 0.5 7.33183e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1248 | 2.1248 | 2.1248 | 0.0 | 96.07 Neigh | 0.017694 | 0.017694 | 0.017694 | 0.0 | 0.80 Comm | 0.018148 | 0.018148 | 0.018148 | 0.0 | 0.82 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.00 Modify | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.02 Other | | 0.05067 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125494 -19.167918 -19.167918 2.5005949 -0.46391722 0.034197817 7.9315041 -19.167918 0 1125500 -19.167943 -19.167943 -1.2723019 -0.77089299 -0.80763446 -2.2383783 -19.167943 0 1125600 -19.167955 -19.167955 -0.13970665 -0.20261834 0.10929749 -0.32579909 -19.167955 0 1125700 -19.167955 -19.167955 -0.068331929 -0.014984229 -0.07517618 -0.11483538 -19.167955 0 1125800 -19.167955 -19.167955 -0.012456691 -0.022947533 -0.012008644 -0.0024138953 -19.167955 0 1125900 -19.167955 -19.167955 0.00054437897 0.00033354215 0.00017108119 0.0011285136 -19.167955 0 1126000 -19.167955 -19.167955 -0.00071818942 2.752322e-05 -0.00029632868 -0.0018857628 -19.167955 0 1126100 -19.167955 -19.167955 2.8799036e-05 2.7608571e-06 -1.339205e-05 9.7028301e-05 -19.167955 0 1126200 -19.167955 -19.167955 -4.1890101e-07 -4.1240255e-07 -4.1585068e-07 -4.284498e-07 -19.167955 0 1126300 -19.167955 -19.167955 -5.7285153e-08 -4.6089424e-08 -7.4814637e-08 -5.0951397e-08 -19.167955 0 1126400 -19.167955 -19.167955 -8.5323514e-08 -4.4837596e-08 -1.3109401e-07 -8.0038938e-08 -19.167955 0 1126500 -19.167955 -19.167955 4.1709977e-11 -3.5925718e-10 1.0601115e-09 -5.7572439e-10 -19.167955 0 1126511 -19.167955 -19.167955 4.7884813e-10 5.6712683e-10 8.2797487e-10 4.1442675e-11 -19.167955 0 Loop time of 6.4051 on 1 procs for 1017 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1679179748 -19.167955298 -19.167955298 Force two-norm initial, final = 0.0340195 4.71051e-12 Force max component initial, final = 0.0334901 3.49637e-12 Final line search alpha, max atom move = 1 3.49637e-12 Iterations, force evaluations = 1017 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1981 | 6.1981 | 6.1981 | 0.0 | 96.77 Neigh | 0.0073531 | 0.0073531 | 0.0073531 | 0.0 | 0.11 Comm | 0.049926 | 0.049926 | 0.049926 | 0.0 | 0.78 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.00 Modify | 0.0012317 | 0.0012317 | 0.0012317 | 0.0 | 0.02 Other | | 0.1483 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126511 -19.167493 -19.167493 0.6914133 -0.047984509 0.15588439 1.96634 -19.167493 0 1126600 -19.167496 -19.167496 0.00095942269 0.0010991512 0.0036953054 -0.0019161885 -19.167496 0 1126700 -19.167496 -19.167496 0.00023421298 0.00047139338 0.00062347907 -0.00039223352 -19.167496 0 1126800 -19.167496 -19.167496 4.1452118e-06 1.0528404e-05 -1.8183171e-06 3.7255482e-06 -19.167496 0 1126826 -19.167496 -19.167496 2.2175741e-08 -4.6379488e-06 3.1496573e-06 1.5548187e-06 -19.167496 0 Loop time of 1.97394 on 1 procs for 315 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1674930767 -19.1674955454 -19.1674955454 Force two-norm initial, final = 0.00845627 2.90061e-08 Force max component initial, final = 0.00830352 1.95858e-08 Final line search alpha, max atom move = 1 1.95858e-08 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9084 | 1.9084 | 1.9084 | 0.0 | 96.68 Neigh | 0.0042369 | 0.0042369 | 0.0042369 | 0.0 | 0.21 Comm | 0.015601 | 0.015601 | 0.015601 | 0.0 | 0.79 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.02 Other | | 0.04532 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126826 -19.168361 -19.168361 -1.1374468 0.31487809 -0.13745807 -3.5897604 -19.168361 0 1126900 -19.168369 -19.168369 0.12610392 0.15643974 0.12329149 0.098580516 -19.168369 0 1127000 -19.168369 -19.168369 0.0041481915 0.13341901 -0.031667258 -0.089307175 -19.168369 0 1127100 -19.168369 -19.168369 -0.018746731 -0.068695284 -0.0092697768 0.021724867 -19.168369 0 1127200 -19.168369 -19.168369 0.002810682 0.066207354 -0.04509702 -0.012678288 -19.168369 0 1127300 -19.168369 -19.168369 -0.00065508595 0.0021103786 -0.0011571666 -0.0029184698 -19.168369 0 1127400 -19.168369 -19.168369 -3.0920533e-05 -8.8483215e-06 -7.3732963e-05 -1.0180314e-05 -19.168369 0 1127500 -19.168369 -19.168369 -4.7364265e-07 -6.8577685e-07 -6.5019029e-07 -8.4960815e-08 -19.168369 0 1127532 -19.168369 -19.168369 8.9582274e-10 1.2432523e-09 1.4294494e-09 1.4766563e-11 -19.168369 0 Loop time of 4.39318 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1683609737 -19.1683692441 -19.1683692441 Force two-norm initial, final = 0.0154527 9.7708e-10 Force max component initial, final = 0.0151593 2.01083e-10 Final line search alpha, max atom move = 0.5 1.00542e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2522 | 4.2522 | 4.2522 | 0.0 | 96.79 Neigh | 0.003556 | 0.003556 | 0.003556 | 0.0 | 0.08 Comm | 0.034244 | 0.034244 | 0.034244 | 0.0 | 0.78 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.02 Other | | 0.1023 | | | 2.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127532 -19.170523 -19.170523 -2.8137243 0.82937802 -0.03990945 -9.2306414 -19.170523 0 1127600 -19.170576 -19.170576 -0.092724012 0.11343719 -0.52645553 0.1348463 -19.170576 0 1127700 -19.170577 -19.170577 -0.016820469 0.076220573 -0.040107692 -0.086574287 -19.170577 0 1127800 -19.170577 -19.170577 -0.0021303749 0.027541354 0.026081464 -0.060013943 -19.170577 0 1127900 -19.170577 -19.170577 -0.18753522 -0.29357787 -0.079684813 -0.18934296 -19.170577 0 1128000 -19.170577 -19.170577 -3.7526936e-05 -3.6920362e-05 2.9654321e-05 -0.00010531477 -19.170577 0 1128100 -19.170577 -19.170577 1.2620961e-05 2.2553858e-05 8.2608318e-06 7.0481943e-06 -19.170577 0 1128200 -19.170577 -19.170577 1.931732e-08 2.9333591e-08 -6.6216431e-08 9.48348e-08 -19.170577 0 1128217 -19.170577 -19.170577 5.0991595e-09 -3.9767105e-09 -1.0573486e-08 2.9847675e-08 -19.170577 0 Loop time of 4.20341 on 1 procs for 685 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1705234905 -19.1705772121 -19.1705772121 Force two-norm initial, final = 0.0396873 2.59308e-10 Force max component initial, final = 0.0389787 1.26039e-10 Final line search alpha, max atom move = 1 1.26039e-10 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0674 | 4.0674 | 4.0674 | 0.0 | 96.76 Neigh | 0.0067463 | 0.0067463 | 0.0067463 | 0.0 | 0.16 Comm | 0.0326 | 0.0326 | 0.0326 | 0.0 | 0.78 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.02 Other | | 0.09579 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128217 -19.174015 -19.174015 -4.5095882 1.2496731 -0.13902748 -14.63941 -19.174015 0 1128300 -19.174154 -19.174154 -0.062305254 -0.049450929 -0.10892492 -0.028539908 -19.174154 0 1128400 -19.174154 -19.174154 0.0032354699 0.014106397 -0.014032135 0.0096321477 -19.174154 0 1128500 -19.174154 -19.174154 -0.0095067389 -0.0059786767 -0.012716638 -0.0098249017 -19.174154 0 1128600 -19.174154 -19.174154 -0.0002074283 0.00018312512 0.0018742102 -0.0026796202 -19.174154 0 1128700 -19.174154 -19.174154 7.8047604e-05 -1.4176975e-05 -0.00017454629 0.00042286608 -19.174154 0 1128800 -19.174154 -19.174154 -4.9085154e-05 2.537691e-06 2.9698875e-05 -0.00017949203 -19.174154 0 1128900 -19.174154 -19.174154 2.3394232e-06 1.5456163e-07 3.7280925e-07 6.4908987e-06 -19.174154 0 1128923 -19.174154 -19.174154 1.1845287e-09 -9.4836716e-09 -2.3475868e-08 3.6513126e-08 -19.174154 0 Loop time of 4.44134 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1740152255 -19.1741541171 -19.1741541171 Force two-norm initial, final = 0.0629236 7.17476e-09 Force max component initial, final = 0.0618114 1.60277e-09 Final line search alpha, max atom move = 0.5 8.01383e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2863 | 4.2863 | 4.2863 | 0.0 | 96.51 Neigh | 0.017689 | 0.017689 | 0.017689 | 0.0 | 0.40 Comm | 0.035088 | 0.035088 | 0.035088 | 0.0 | 0.79 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.02 Other | | 0.1013 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128923 -19.178894 -19.178894 -6.2038988 1.6735543 -0.29250126 -19.992749 -19.178894 0 1129000 -19.179139 -19.179139 0.0090417207 -0.99351663 0.086363384 0.93427841 -19.179139 0 1129100 -19.179156 -19.179156 0.39898573 0.28262418 0.46424549 0.45008752 -19.179156 0 1129200 -19.179158 -19.179158 -0.008669043 -0.0027072438 -0.0053383995 -0.017961486 -19.179158 0 1129300 -19.179158 -19.179158 0.0040663918 0.0091676416 -0.00082931595 0.0038608497 -19.179158 0 1129400 -19.179158 -19.179158 0.0037671698 0.0077602816 -0.00099909919 0.0045403269 -19.179158 0 1129500 -19.179158 -19.179158 0.0004862583 0.0010905024 -2.1285818e-05 0.00038955829 -19.179158 0 1129569 -19.179158 -19.179158 -5.0580649e-05 -1.8155203e-06 -0.00010383194 -4.6094482e-05 -19.179158 0 Loop time of 4.12069 on 1 procs for 646 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1788939217 -19.1791577596 -19.1791577596 Force two-norm initial, final = 0.0859223 4.96449e-07 Force max component initial, final = 0.0843987 4.38222e-07 Final line search alpha, max atom move = 1 4.38222e-07 Iterations, force evaluations = 646 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9568 | 3.9568 | 3.9568 | 0.0 | 96.02 Neigh | 0.035735 | 0.035735 | 0.035735 | 0.0 | 0.87 Comm | 0.033679 | 0.033679 | 0.033679 | 0.0 | 0.82 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.02 Other | | 0.09359 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129569 -19.185229 -19.185229 -7.8287937 1.9560879 -0.27636277 -25.166106 -19.185229 0 1129600 -19.185607 -19.185607 -0.21549875 -0.45241433 -0.45572426 0.26164235 -19.185607 0 1129700 -19.185656 -19.185656 -0.1632071 -0.055844764 -0.40018032 -0.033596207 -19.185656 0 1129800 -19.185656 -19.185656 -0.04685436 -0.11594577 -0.078704196 0.054086889 -19.185656 0 1129900 -19.185656 -19.185656 -0.070719139 -0.1338542 -0.063782032 -0.014521183 -19.185656 0 1130000 -19.185657 -19.185657 -0.015711764 -0.019532006 -0.023156566 -0.0044467203 -19.185657 0 1130100 -19.185657 -19.185657 -0.0029031239 -0.0021199203 -0.0043950728 -0.0021943787 -19.185657 0 1130200 -19.185657 -19.185657 -0.00012957588 -0.00010673797 -0.00013050099 -0.00015148867 -19.185657 0 1130245 -19.185657 -19.185657 0.00041575358 0.0001650685 0.00010958313 0.00097260912 -19.185657 0 Loop time of 4.24401 on 1 procs for 676 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1852285014 -19.1856569121 -19.1856569121 Force two-norm initial, final = 0.1081 4.2041e-06 Force max component initial, final = 0.10621 4.10477e-06 Final line search alpha, max atom move = 1 4.10477e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0648 | 4.0648 | 4.0648 | 0.0 | 95.78 Neigh | 0.046346 | 0.046346 | 0.046346 | 0.0 | 1.09 Comm | 0.035369 | 0.035369 | 0.035369 | 0.0 | 0.83 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.02 Other | | 0.09658 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 50 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130245 -19.193084 -19.193084 -9.674839 1.8849994 -0.41164694 -30.49787 -19.193084 0 1130300 -19.193686 -19.193686 -0.36940053 -0.26948884 -0.19681543 -0.6418973 -19.193686 0 1130400 -19.193718 -19.193718 0.400026 0.62967403 0.44672347 0.1236805 -19.193718 0 1130500 -19.19372 -19.19372 0.0045903827 0.088211542 -0.16597284 0.091532444 -19.19372 0 1130600 -19.193721 -19.193721 -0.092872358 -0.11229759 -0.1327405 -0.033578985 -19.193721 0 1130700 -19.193722 -19.193722 0.046540655 0.052382545 -0.019171015 0.10641043 -19.193722 0 1130800 -19.193722 -19.193722 0.0051306831 0.022771592 0.051316884 -0.058696427 -19.193722 0 1130900 -19.193722 -19.193722 0.0075449373 0.010152182 -0.028539696 0.041022326 -19.193722 0 1131000 -19.193722 -19.193722 -0.017641133 -0.025707865 -0.051884474 0.02466894 -19.193722 0 1131100 -19.193722 -19.193722 0.0012149369 0.001891485 0.00098550559 0.0007678201 -19.193722 0 1131200 -19.193722 -19.193722 -4.6470459e-05 -6.4766858e-05 -8.0092118e-05 5.4475991e-06 -19.193722 0 1131288 -19.193722 -19.193722 -5.5784788e-06 -3.5114661e-07 -7.9327834e-06 -8.4515063e-06 -19.193722 0 Loop time of 6.51956 on 1 procs for 1043 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1930841185 -19.1937222053 -19.1937222053 Force two-norm initial, final = 0.130832 4.97025e-08 Force max component initial, final = 0.128671 3.56569e-08 Final line search alpha, max atom move = 1 3.56569e-08 Iterations, force evaluations = 1043 2085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2713 | 6.2713 | 6.2713 | 0.0 | 96.19 Neigh | 0.04381 | 0.04381 | 0.04381 | 0.0 | 0.67 Comm | 0.053353 | 0.053353 | 0.053353 | 0.0 | 0.82 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.0011907 | 0.0011907 | 0.0011907 | 0.0 | 0.02 Other | | 0.1497 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131288 -19.202533 -19.202533 -11.323856 1.8390104 -0.34411364 -35.466464 -19.202533 0 1131300 -19.203247 -19.203247 -1.9934633 -2.0445186 -2.6884612 -1.2474102 -19.203247 0 1131400 -19.203416 -19.203416 0.057022449 0.035164732 0.050653137 0.085249479 -19.203416 0 1131500 -19.203416 -19.203416 -0.15848612 -0.070832962 -0.23599694 -0.16862847 -19.203416 0 1131600 -19.203416 -19.203416 -0.010348935 0.015451949 -0.086799377 0.040300622 -19.203416 0 1131700 -19.203416 -19.203416 0.0010605059 0.00082316553 0.0040244743 -0.0016661221 -19.203416 0 1131800 -19.203416 -19.203416 0.0034171352 0.002165808 0.0024329933 0.0056526042 -19.203416 0 1131900 -19.203416 -19.203416 -0.00039178555 -0.00088637508 -0.00033596398 4.6982396e-05 -19.203416 0 1131994 -19.203416 -19.203416 -3.2360375e-09 -2.2792607e-08 9.5106318e-09 3.5738624e-09 -19.203416 0 Loop time of 4.42837 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2025334497 -19.2034164509 -19.2034164509 Force two-norm initial, final = 0.152041 3.69635e-08 Force max component initial, final = 0.149574 8.05817e-09 Final line search alpha, max atom move = 0.5 4.02908e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.247 | 4.247 | 4.247 | 0.0 | 95.91 Neigh | 0.041366 | 0.041366 | 0.041366 | 0.0 | 0.93 Comm | 0.037097 | 0.037097 | 0.037097 | 0.0 | 0.84 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.02 Other | | 0.1019 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131994 -19.213612 -19.213612 -12.954008 1.5965489 -0.36658226 -40.091992 -19.213612 0 1132000 -19.214372 -19.214372 2.4145754 5.2267049 4.7692881 -2.7522668 -19.214372 0 1132100 -19.214753 -19.214753 -0.59485442 3.6475993 -2.2149772 -3.2171854 -19.214753 0 1132200 -19.214768 -19.214768 0.056761487 0.11871035 0.044272258 0.0073018538 -19.214768 0 1132300 -19.214769 -19.214769 -0.053376924 -0.081416793 -0.045986915 -0.032727063 -19.214769 0 1132400 -19.214769 -19.214769 -0.024555455 -0.022577604 -0.028064126 -0.023024634 -19.214769 0 1132500 -19.214769 -19.214769 0.0045491914 0.0025707186 0.0048195063 0.0062573494 -19.214769 0 1132600 -19.214769 -19.214769 -0.0035745713 -0.0036873897 -0.0032722393 -0.003764085 -19.214769 0 1132700 -19.214769 -19.214769 2.4113985e-05 2.2796897e-05 2.6653241e-05 2.2891816e-05 -19.214769 0 1132800 -19.214769 -19.214769 -4.2939408e-05 -1.8826308e-05 -9.1253539e-05 -1.8738377e-05 -19.214769 0 1132900 -19.214769 -19.214769 2.7422326e-05 7.635156e-05 2.9129865e-06 3.0024326e-06 -19.214769 0 1133000 -19.214769 -19.214769 -5.5626846e-06 -5.0119248e-06 -1.5778491e-05 4.1023625e-06 -19.214769 0 1133100 -19.214769 -19.214769 -3.223795e-07 1.3545609e-06 -2.1707787e-06 -1.509207e-07 -19.214769 0 1133167 -19.214769 -19.214769 -1.6900197e-07 -3.444864e-07 7.4965742e-08 -2.3748525e-07 -19.214769 0 Loop time of 7.33366 on 1 procs for 1173 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2136119284 -19.2147689533 -19.2147689533 Force two-norm initial, final = 0.171757 1.91463e-09 Force max component initial, final = 0.169004 1.45129e-09 Final line search alpha, max atom move = 1 1.45129e-09 Iterations, force evaluations = 1173 2341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0483 | 7.0483 | 7.0483 | 0.0 | 96.11 Neigh | 0.055121 | 0.055121 | 0.055121 | 0.0 | 0.75 Comm | 0.060194 | 0.060194 | 0.060194 | 0.0 | 0.82 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.00 Modify | 0.0014169 | 0.0014169 | 0.0014169 | 0.0 | 0.02 Other | | 0.1683 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 59 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133167 -19.226297 -19.226297 -14.48721 0.91421125 0.047737283 -44.423578 -19.226297 0 1133200 -19.227613 -19.227613 1.6743494 0.93443826 1.814155 2.2744549 -19.227613 0 1133300 -19.227728 -19.227728 -0.5220801 -0.71620124 -0.78736428 -0.062674781 -19.227728 0 1133400 -19.22773 -19.22773 -0.025314849 0.045715676 -0.11633223 -0.0053279966 -19.22773 0 1133500 -19.227731 -19.227731 0.29622926 0.28381417 0.16565994 0.43921365 -19.227731 0 1133600 -19.227733 -19.227733 -0.00086267249 -0.0018810316 -0.00043472852 -0.00027225736 -19.227733 0 1133700 -19.227733 -19.227733 0.00087934099 0.00054445697 0.0013758177 0.00071774832 -19.227733 0 1133738 -19.227733 -19.227733 -7.5167228e-05 -9.1353314e-05 -8.6814745e-05 -4.7333625e-05 -19.227733 0 Loop time of 3.6501 on 1 procs for 571 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2262965787 -19.2277326135 -19.2277326135 Force two-norm initial, final = 0.190135 6.77887e-07 Force max component initial, final = 0.187166 3.84636e-07 Final line search alpha, max atom move = 1 3.84636e-07 Iterations, force evaluations = 571 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4678 | 3.4678 | 3.4678 | 0.0 | 95.01 Neigh | 0.065823 | 0.065823 | 0.065823 | 0.0 | 1.80 Comm | 0.032704 | 0.032704 | 0.032704 | 0.0 | 0.90 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.00 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.02 Other | | 0.08299 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133738 -19.240368 -19.240368 -15.742696 -0.24099443 0.14503049 -47.132124 -19.240368 0 1133800 -19.241958 -19.241958 0.16480973 1.0250177 -0.30054921 -0.2300393 -19.241958 0 1133900 -19.242031 -19.242031 -0.2833021 0.19961143 -0.62214838 -0.42736937 -19.242031 0 1134000 -19.242035 -19.242035 0.0033111871 0.20953059 -0.17079957 -0.028797454 -19.242035 0 1134100 -19.242035 -19.242035 -0.46167984 -0.12384596 -0.98252552 -0.27866802 -19.242035 0 1134200 -19.242037 -19.242037 -0.040243451 0.0084037375 -0.039456097 -0.089677992 -19.242037 0 1134300 -19.242037 -19.242037 -0.021019567 0.0016303151 0.092206032 -0.15689505 -19.242037 0 1134400 -19.242037 -19.242037 0.0070044144 -0.013493713 0.038460384 -0.0039534278 -19.242037 0 1134500 -19.242037 -19.242037 6.2370564e-05 0.00035492334 -0.00023589208 6.8080434e-05 -19.242037 0 1134600 -19.242037 -19.242037 -3.6839993e-05 3.1711985e-05 -5.2514661e-05 -8.9717304e-05 -19.242037 0 1134681 -19.242037 -19.242037 2.2123819e-08 -2.2138561e-08 -1.074638e-07 1.9597382e-07 -19.242037 0 Loop time of 5.89758 on 1 procs for 943 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2403676248 -19.2420368073 -19.2420368073 Force two-norm initial, final = 0.201696 1.12857e-09 Force max component initial, final = 0.198465 8.25252e-10 Final line search alpha, max atom move = 1 8.25252e-10 Iterations, force evaluations = 943 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6599 | 5.6599 | 5.6599 | 0.0 | 95.97 Neigh | 0.054308 | 0.054308 | 0.054308 | 0.0 | 0.92 Comm | 0.048316 | 0.048316 | 0.048316 | 0.0 | 0.82 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.02 Other | | 0.1338 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 57 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134681 -19.255337 -19.255337 -16.235982 -1.7048013 0.95065328 -47.953797 -19.255337 0 1134700 -19.256851 -19.256851 9.6306584 13.776005 5.6311645 9.4848055 -19.256851 0 1134800 -19.257102 -19.257102 -0.092881257 0.49743048 -0.38524219 -0.39083206 -19.257102 0 1134900 -19.257106 -19.257106 0.17361594 0.32128138 0.14482821 0.054738228 -19.257106 0 1135000 -19.257106 -19.257106 -0.048061016 -0.056584862 -0.021421754 -0.066176432 -19.257106 0 1135100 -19.257106 -19.257106 -0.0080018907 0.033033046 -0.019520197 -0.037518521 -19.257106 0 1135200 -19.257106 -19.257106 -0.0066727664 -0.053265566 -0.007502164 0.040749431 -19.257106 0 1135300 -19.257106 -19.257106 0.00046397905 -0.0013966399 0.0027866088 1.9683132e-06 -19.257106 0 1135400 -19.257106 -19.257106 0.0026328876 0.0003857671 0.0026095405 0.0049033551 -19.257106 0 1135500 -19.257106 -19.257106 0.00029221033 0.00016811737 0.00030385575 0.00040465785 -19.257106 0 1135513 -19.257106 -19.257106 0.00023831582 0.001347365 6.9096381e-05 -0.00070151396 -19.257106 0 Loop time of 5.17308 on 1 procs for 832 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2553374245 -19.2571061298 -19.2571061298 Force two-norm initial, final = 0.205378 6.46277e-06 Force max component initial, final = 0.201804 5.66608e-06 Final line search alpha, max atom move = 1 5.66608e-06 Iterations, force evaluations = 832 1659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.966 | 4.966 | 4.966 | 0.0 | 96.00 Neigh | 0.046619 | 0.046619 | 0.046619 | 0.0 | 0.90 Comm | 0.042338 | 0.042338 | 0.042338 | 0.0 | 0.82 Output | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.01 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.02 Other | | 0.1168 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 52 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135513 -19.27024 -19.27024 -15.836559 -3.7319697 2.1161364 -45.893844 -19.27024 0 1135600 -19.271855 -19.271855 -1.15835 -1.5130793 -3.1466836 1.1847128 -19.271855 0 1135700 -19.271888 -19.271888 0.010257762 0.014525254 0.017183468 -0.00093543751 -19.271888 0 1135800 -19.271889 -19.271889 -0.019021687 -0.082649747 -0.07463852 0.10022321 -19.271889 0 1135900 -19.271889 -19.271889 0.0016277333 0.0051594277 0.0012433035 -0.0015195315 -19.271889 0 1136000 -19.271889 -19.271889 0.0081452486 -0.011105259 0.038721083 -0.0031800791 -19.271889 0 1136100 -19.271889 -19.271889 0.0011172509 0.00042706013 0.00078800551 0.002136687 -19.271889 0 1136200 -19.271889 -19.271889 0.0019102009 0.0014382855 0.002103184 0.0021891333 -19.271889 0 1136300 -19.271889 -19.271889 0.00082509452 0.0032478353 -0.0018491543 0.0010766026 -19.271889 0 1136400 -19.271889 -19.271889 0.0011766946 0.001513886 0.00076052679 0.0012556711 -19.271889 0 1136500 -19.271889 -19.271889 0.00029660992 0.00079623117 0.00034420986 -0.00025061126 -19.271889 0 1136598 -19.271889 -19.271889 -2.0414613e-06 7.9498634e-07 -1.839355e-06 -5.0800154e-06 -19.271889 0 Loop time of 6.82852 on 1 procs for 1085 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2702400051 -19.2718887859 -19.2718887859 Force two-norm initial, final = 0.197221 1.35425e-07 Force max component initial, final = 0.19302 2.86026e-08 Final line search alpha, max atom move = 0.5 1.43013e-08 Iterations, force evaluations = 1085 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5405 | 6.5405 | 6.5405 | 0.0 | 95.78 Neigh | 0.075018 | 0.075018 | 0.075018 | 0.0 | 1.10 Comm | 0.056678 | 0.056678 | 0.056678 | 0.0 | 0.83 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.00 Modify | 0.0011806 | 0.0011806 | 0.0011806 | 0.0 | 0.02 Other | | 0.1549 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 78 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136598 -19.283583 -19.283583 -14.067548 -6.0020109 3.7444719 -39.945106 -19.283583 0 1136600 -19.283637 -19.283637 -3.6386935 -4.8123348 -5.0166503 -1.0870953 -19.283637 0 1136700 -19.284762 -19.284762 0.89813836 1.0674029 1.7256714 -0.098659328 -19.284762 0 1136800 -19.284816 -19.284816 0.017288848 0.032834695 -0.031483289 0.050515137 -19.284816 0 1136900 -19.284819 -19.284819 -0.011164991 -0.017551262 0.0014246576 -0.017368369 -19.284819 0 1137000 -19.284819 -19.284819 0.010647078 0.011077724 0.010557188 0.010306322 -19.284819 0 1137100 -19.284819 -19.284819 -7.2925948e-05 0.0031684721 0.0022053748 -0.0055926247 -19.284819 0 1137200 -19.284819 -19.284819 -0.0067225239 -0.0059999551 -0.0077203995 -0.006447217 -19.284819 0 1137300 -19.284819 -19.284819 -8.6756609e-05 -9.8445086e-06 -5.5977182e-05 -0.00019444813 -19.284819 0 1137400 -19.284819 -19.284819 0.00049504291 -0.00071478345 0.0011966934 0.0010032188 -19.284819 0 1137500 -19.284819 -19.284819 -3.9108768e-05 -6.5024462e-05 -1.5628985e-05 -3.6672855e-05 -19.284819 0 1137600 -19.284819 -19.284819 3.4135841e-07 -1.1208227e-07 1.0684978e-06 6.7659669e-08 -19.284819 0 1137700 -19.284819 -19.284819 5.557167e-08 9.0797681e-08 8.2251922e-08 -6.3345924e-09 -19.284819 0 1137794 -19.284819 -19.284819 4.7344007e-09 6.5235085e-09 4.2253638e-09 3.4543297e-09 -19.284819 0 Loop time of 7.7068 on 1 procs for 1196 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2835825198 -19.2848189656 -19.2848189656 Force two-norm initial, final = 0.173463 3.6047e-11 Force max component initial, final = 0.167908 2.74073e-11 Final line search alpha, max atom move = 1 2.74073e-11 Iterations, force evaluations = 1196 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3694 | 7.3694 | 7.3694 | 0.0 | 95.62 Neigh | 0.098738 | 0.098738 | 0.098738 | 0.0 | 1.28 Comm | 0.064651 | 0.064651 | 0.064651 | 0.0 | 0.84 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.0013587 | 0.0013587 | 0.0013587 | 0.0 | 0.02 Other | | 0.1724 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43898 ave 43898 max 43898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43898 Ave neighs/atom = 378.431 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137794 -19.293437 -19.293437 -10.15455 -8.0588845 5.9392041 -28.34397 -19.293437 0 1137800 -19.293847 -19.293847 -7.6320228 -9.933818 -6.0416131 -6.9206374 -19.293847 0 1137900 -19.294051 -19.294051 0.58065896 0.24389658 0.81884242 0.67923789 -19.294051 0 1138000 -19.294061 -19.294061 -0.048287267 -0.038828705 -0.048525346 -0.057507752 -19.294061 0 1138100 -19.294062 -19.294062 0.016648507 -0.056307949 0.02649379 0.079759678 -19.294062 0 1138200 -19.294062 -19.294062 0.0012426627 0.019035736 -0.012171977 -0.0031357714 -19.294062 0 1138300 -19.294062 -19.294062 -7.6658478e-05 -0.00023911406 0.00056902847 -0.00055988984 -19.294062 0 1138400 -19.294062 -19.294062 -1.6906178e-05 4.2015447e-05 -6.9671633e-05 -2.3062348e-05 -19.294062 0 1138500 -19.294062 -19.294062 0.00013277708 0.00012545375 0.00013882615 0.00013405133 -19.294062 0 1138504 -19.294062 -19.294062 1.2240287e-05 1.3739994e-06 1.1361954e-05 2.3984907e-05 -19.294062 0 Loop time of 4.49003 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2934367117 -19.2940619609 -19.2940619609 Force two-norm initial, final = 0.128393 2.68e-07 Force max component initial, final = 0.119088 1.00782e-07 Final line search alpha, max atom move = 1 1.00782e-07 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3095 | 4.3095 | 4.3095 | 0.0 | 95.98 Neigh | 0.039906 | 0.039906 | 0.039906 | 0.0 | 0.89 Comm | 0.037068 | 0.037068 | 0.037068 | 0.0 | 0.83 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.02 Other | | 0.1026 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138504 -19.298173 -19.298173 -5.1009832 -10.05502 8.1092561 -13.357186 -19.298173 0 1138600 -19.298311 -19.298311 -0.041204197 0.049375427 -0.0077811452 -0.16520687 -19.298311 0 1138700 -19.298313 -19.298313 -0.0093429012 0.026806134 0.028194987 -0.083029824 -19.298313 0 1138800 -19.298313 -19.298313 -0.0089139895 -0.0079551549 -0.0079197531 -0.01086706 -19.298313 0 1138900 -19.298313 -19.298313 -6.2689035e-05 0.0016383144 0.00013607963 -0.0019624612 -19.298313 0 1138925 -19.298313 -19.298313 -0.00044586059 -0.00016376762 -0.00047967186 -0.00069414229 -19.298313 0 Loop time of 2.63181 on 1 procs for 421 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2981727145 -19.2983132564 -19.2983132564 Force two-norm initial, final = 0.0787979 3.63395e-06 Force max component initial, final = 0.0561031 2.91565e-06 Final line search alpha, max atom move = 1 2.91565e-06 Iterations, force evaluations = 421 841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5333 | 2.5333 | 2.5333 | 0.0 | 96.26 Neigh | 0.015628 | 0.015628 | 0.015628 | 0.0 | 0.59 Comm | 0.021188 | 0.021188 | 0.021188 | 0.0 | 0.81 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.00 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.02 Other | | 0.06108 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138925 -19.297508 -19.297508 0.95727047 -10.406168 10.260501 3.0174791 -19.297508 0 1139000 -19.297524 -19.297524 0.038904832 0.046683458 0.06455674 0.0054742969 -19.297524 0 1139100 -19.297524 -19.297524 0.0012937829 0.0028200147 0.0026791043 -0.0016177703 -19.297524 0 1139200 -19.297524 -19.297524 0.0011097182 0.00096113235 0.00079215865 0.0015758637 -19.297524 0 1139283 -19.297524 -19.297524 3.9008833e-06 7.3159227e-05 5.5758013e-05 -0.00011721459 -19.297524 0 Loop time of 2.25096 on 1 procs for 358 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2975081299 -19.297523751 -19.297523751 Force two-norm initial, final = 0.0627115 8.77181e-07 Force max component initial, final = 0.0437012 4.92241e-07 Final line search alpha, max atom move = 0.5 2.46121e-07 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1795 | 2.1795 | 2.1795 | 0.0 | 96.82 Neigh | 0.0022669 | 0.0022669 | 0.0022669 | 0.0 | 0.10 Comm | 0.017325 | 0.017325 | 0.017325 | 0.0 | 0.77 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.00 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.02 Other | | 0.05142 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139283 -19.292684 -19.292684 5.4748501 -10.106443 10.841212 15.689782 -19.292684 0 1139300 -19.292837 -19.292837 -3.239216 -4.4830781 0.053501951 -5.288072 -19.292837 0 1139400 -19.292864 -19.292864 0.059550594 -0.049969488 0.36622545 -0.13760418 -19.292864 0 1139500 -19.292864 -19.292864 0.020900784 0.029384629 0.01383055 0.019487172 -19.292864 0 1139600 -19.292864 -19.292864 0.0025625771 -0.0037122786 0.0056541304 0.0057458796 -19.292864 0 1139700 -19.292864 -19.292864 0.0022093949 0.011445109 -0.0051372051 0.00032028056 -19.292864 0 1139800 -19.292864 -19.292864 0.00015621678 0.00071265034 -0.00072621921 0.0004822192 -19.292864 0 1139900 -19.292864 -19.292864 2.904974e-05 3.9203768e-05 1.8038195e-05 2.9907257e-05 -19.292864 0 1139992 -19.292864 -19.292864 5.4594929e-08 4.1361576e-06 3.840393e-06 -7.8127658e-06 -19.292864 0 Loop time of 4.43436 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2926836359 -19.2928644747 -19.2928644747 Force two-norm initial, final = 0.0915772 5.65639e-08 Force max component initial, final = 0.0658918 3.28092e-08 Final line search alpha, max atom move = 0.5 1.64046e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.275 | 4.275 | 4.275 | 0.0 | 96.41 Neigh | 0.02143 | 0.02143 | 0.02143 | 0.0 | 0.48 Comm | 0.035483 | 0.035483 | 0.035483 | 0.0 | 0.80 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.02 Other | | 0.1015 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139992 -19.285658 -19.285658 8.694373 -8.8090355 10.806657 24.085498 -19.285658 0 1140000 -19.285923 -19.285923 -1.0733173 -1.4447081 -0.47725703 -1.2979868 -19.285923 0 1140100 -19.286037 -19.286037 0.047279364 -0.018982458 0.27488554 -0.11406499 -19.286037 0 1140200 -19.28604 -19.28604 -0.0033326037 0.0018342789 -0.0073555545 -0.0044765354 -19.28604 0 1140300 -19.28604 -19.28604 0.013590886 0.014870975 0.0068193545 0.019082327 -19.28604 0 1140400 -19.28604 -19.28604 0.0028778847 0.001831557 0.0020174773 0.0047846198 -19.28604 0 1140500 -19.28604 -19.28604 0.00047543941 0.00088041564 0.0011061665 -0.00056026388 -19.28604 0 1140552 -19.28604 -19.28604 -0.0002681424 -0.00084061005 -0.00051690475 0.0005530876 -19.28604 0 Loop time of 3.57239 on 1 procs for 560 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2856575862 -19.2860404613 -19.2860404613 Force two-norm initial, final = 0.118488 4.84822e-06 Force max component initial, final = 0.101166 3.53237e-06 Final line search alpha, max atom move = 1 3.53237e-06 Iterations, force evaluations = 560 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4377 | 3.4377 | 3.4377 | 0.0 | 96.23 Neigh | 0.023175 | 0.023175 | 0.023175 | 0.0 | 0.65 Comm | 0.028746 | 0.028746 | 0.028746 | 0.0 | 0.80 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.02 Other | | 0.08201 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140552 -19.278114 -19.278114 9.5324898 -7.4661182 9.764729 26.298859 -19.278114 0 1140600 -19.27854 -19.27854 1.3364441 -0.12656661 0.72489591 3.411003 -19.27854 0 1140700 -19.278568 -19.278568 0.027899251 -0.024901683 0.020920701 0.087678736 -19.278568 0 1140800 -19.278568 -19.278568 0.0016860384 0.0040748817 -0.0010314079 0.0020146416 -19.278568 0 1140900 -19.278568 -19.278568 0.00025429449 0.0004156835 0.00035921988 -1.2019907e-05 -19.278568 0 1141000 -19.278568 -19.278568 1.0430135e-05 6.3846166e-06 1.4852874e-05 1.0052915e-05 -19.278568 0 1141100 -19.278568 -19.278568 -3.0005088e-06 -3.9697229e-06 -2.0448877e-06 -2.9869159e-06 -19.278568 0 1141194 -19.278568 -19.278568 -2.8607702e-08 -5.469188e-08 -1.9329002e-08 -1.1802225e-08 -19.278568 0 Loop time of 4.08956 on 1 procs for 642 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2781135752 -19.2785679681 -19.2785679681 Force two-norm initial, final = 0.123812 3.27033e-10 Force max component initial, final = 0.11049 2.29874e-10 Final line search alpha, max atom move = 1 2.29874e-10 Iterations, force evaluations = 642 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9292 | 3.9292 | 3.9292 | 0.0 | 96.08 Neigh | 0.033905 | 0.033905 | 0.033905 | 0.0 | 0.83 Comm | 0.033221 | 0.033221 | 0.033221 | 0.0 | 0.81 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.02 Other | | 0.0924 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 37 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141194 -19.271092 -19.271092 8.946077 -6.3084226 8.2247468 24.921907 -19.271092 0 1141200 -19.271365 -19.271365 -4.0032456 -13.854633 -3.7597927 5.6046892 -19.271365 0 1141300 -19.271495 -19.271495 -0.22319683 -0.10993626 -0.037656569 -0.52199767 -19.271495 0 1141400 -19.271497 -19.271497 0.051944577 0.046834054 0.050257011 0.058742665 -19.271497 0 1141500 -19.271497 -19.271497 -0.00036826457 -0.00033242679 -0.00077809369 5.7267836e-06 -19.271497 0 1141600 -19.271497 -19.271497 -0.0016929769 -0.010925929 -0.0088272985 0.014674297 -19.271497 0 1141700 -19.271497 -19.271497 -0.00098137846 0.00061126813 -0.00083935766 -0.0027160459 -19.271497 0 1141800 -19.271497 -19.271497 0.00034992509 0.0011838509 0.0012281675 -0.0013622431 -19.271497 0 1141900 -19.271497 -19.271497 -2.6728781e-08 -4.9409534e-07 5.0165273e-07 -8.7743726e-08 -19.271497 0 Loop time of 4.38128 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2710923023 -19.2714969528 -19.2714969528 Force two-norm initial, final = 0.115207 9.64864e-08 Force max component initial, final = 0.104733 2.15889e-08 Final line search alpha, max atom move = 0.5 1.07945e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2147 | 4.2147 | 4.2147 | 0.0 | 96.20 Neigh | 0.031934 | 0.031934 | 0.031934 | 0.0 | 0.73 Comm | 0.035225 | 0.035225 | 0.035225 | 0.0 | 0.80 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.00 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.02 Other | | 0.09848 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43558 ave 43558 max 43558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43558 Ave neighs/atom = 375.5 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141900 -19.265163 -19.265163 7.763546 -4.8032377 6.6009376 21.492938 -19.265163 0 1142000 -19.265456 -19.265456 0.045468199 0.23523751 -0.096647968 -0.0021849448 -19.265456 0 1142100 -19.265459 -19.265459 0.069260655 -0.17924424 0.20556532 0.18146089 -19.265459 0 1142200 -19.26546 -19.26546 -0.11595439 -0.18861189 -0.070198065 -0.089053203 -19.26546 0 1142300 -19.265461 -19.265461 -0.15966785 -0.092792277 -0.082857952 -0.30335333 -19.265461 0 1142400 -19.265461 -19.265461 -0.003284754 -0.00055335509 -0.0026425108 -0.0066583961 -19.265461 0 1142484 -19.265461 -19.265461 -4.4272934e-05 0.00056277516 -0.000502942 -0.00019265196 -19.265461 0 Loop time of 3.682 on 1 procs for 584 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2651629661 -19.2654606101 -19.2654606101 Force two-norm initial, final = 0.0981525 3.62577e-06 Force max component initial, final = 0.0903459 2.36635e-06 Final line search alpha, max atom move = 1 2.36635e-06 Iterations, force evaluations = 584 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.54 | 3.54 | 3.54 | 0.0 | 96.14 Neigh | 0.028073 | 0.028073 | 0.028073 | 0.0 | 0.76 Comm | 0.029817 | 0.029817 | 0.029817 | 0.0 | 0.81 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.02 Other | | 0.08331 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43642 ave 43642 max 43642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43642 Ave neighs/atom = 376.224 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142484 -19.260649 -19.260649 5.8310592 -3.3859712 4.5947805 16.284368 -19.260649 0 1142500 -19.26079 -19.26079 -1.4200152 -3.0277604 -0.21003719 -1.0222479 -19.26079 0 1142600 -19.260824 -19.260824 0.028963548 0.037375124 0.0026408515 0.046874669 -19.260824 0 1142700 -19.260824 -19.260824 0.093211811 0.21970742 -0.037274502 0.097202516 -19.260824 0 1142800 -19.260824 -19.260824 0.0099825896 0.017098591 -0.0019317286 0.014780906 -19.260824 0 1142900 -19.260824 -19.260824 0.00019589197 4.903063e-06 0.00013998701 0.00044278585 -19.260824 0 1143000 -19.260824 -19.260824 9.2530593e-05 0.00038847074 0.00068950232 -0.00080038129 -19.260824 0 1143100 -19.260824 -19.260824 8.6106981e-05 0.00012538482 9.5746329e-05 3.7189789e-05 -19.260824 0 1143160 -19.260824 -19.260824 6.3713184e-06 6.2683705e-06 -0.00012446229 0.00013730787 -19.260824 0 Loop time of 4.13093 on 1 procs for 676 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2606494545 -19.2608244977 -19.2608244977 Force two-norm initial, final = 0.0737209 7.81242e-07 Force max component initial, final = 0.0684673 5.77297e-07 Final line search alpha, max atom move = 1 5.77297e-07 Iterations, force evaluations = 676 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9875 | 3.9875 | 3.9875 | 0.0 | 96.53 Neigh | 0.014552 | 0.014552 | 0.014552 | 0.0 | 0.35 Comm | 0.033032 | 0.033032 | 0.033032 | 0.0 | 0.80 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.02 Other | | 0.09496 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43778 ave 43778 max 43778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43778 Ave neighs/atom = 377.397 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143160 -19.257684 -19.257684 3.7854506 -2.1877913 2.8662429 10.6779 -19.257684 0 1143200 -19.257754 -19.257754 1.1061764 0.42527245 1.3952133 1.4980433 -19.257754 0 1143300 -19.25776 -19.25776 -0.0029016041 0.00016084566 -0.010046818 0.0011811597 -19.25776 0 1143400 -19.25776 -19.25776 -0.017810788 -0.031090691 -0.012776392 -0.0095652822 -19.25776 0 1143500 -19.25776 -19.25776 0.0002591561 -0.0022235393 0.0065217356 -0.003520728 -19.25776 0 1143600 -19.25776 -19.25776 3.5867334e-05 0.00031377844 -0.0001033252 -0.00010285124 -19.25776 0 1143663 -19.25776 -19.25776 0.00010194544 0.00013907728 6.2483107e-05 0.00010427593 -19.25776 0 Loop time of 3.16742 on 1 procs for 503 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2576841366 -19.2577603868 -19.2577603868 Force two-norm initial, final = 0.048163 7.77778e-07 Force max component initial, final = 0.044903 5.84935e-07 Final line search alpha, max atom move = 1 5.84935e-07 Iterations, force evaluations = 503 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0596 | 3.0596 | 3.0596 | 0.0 | 96.60 Neigh | 0.0094573 | 0.0094573 | 0.0094573 | 0.0 | 0.30 Comm | 0.024946 | 0.024946 | 0.024946 | 0.0 | 0.79 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.02 Other | | 0.07274 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44010 ave 44010 max 44010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44010 Ave neighs/atom = 379.397 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143663 -19.256348 -19.256348 1.6486448 -1.2555052 1.3230716 4.8783681 -19.256348 0 1143700 -19.256363 -19.256363 0.19830699 0.77730102 -0.6050746 0.42269456 -19.256363 0 1143800 -19.256364 -19.256364 0.040404089 0.054104431 0.051603325 0.01550451 -19.256364 0 1143900 -19.256364 -19.256364 -0.0071688144 -0.0041456207 -0.0056067649 -0.011754058 -19.256364 0 1143929 -19.256364 -19.256364 0.0010838609 0.0011829939 0.00078079729 0.0012877914 -19.256364 0 Loop time of 1.66166 on 1 procs for 266 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2563479119 -19.2563640256 -19.2563640256 Force two-norm initial, final = 0.0222499 8.06973e-06 Force max component initial, final = 0.0205171 5.41604e-06 Final line search alpha, max atom move = 1 5.41604e-06 Iterations, force evaluations = 266 531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6026 | 1.6026 | 1.6026 | 0.0 | 96.45 Neigh | 0.0076964 | 0.0076964 | 0.0076964 | 0.0 | 0.46 Comm | 0.013198 | 0.013198 | 0.013198 | 0.0 | 0.79 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.02 Other | | 0.03777 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44042 ave 44042 max 44042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44042 Ave neighs/atom = 379.672 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143929 -19.256653 -19.256653 -0.14503225 0.25955731 0.037306751 -0.73196082 -19.256653 0 1144000 -19.256653 -19.256653 0.02157326 0.01425007 0.077964678 -0.027494967 -19.256653 0 1144100 -19.256653 -19.256653 0.0045102634 0.010074046 -0.0032219775 0.0066787216 -19.256653 0 1144200 -19.256653 -19.256653 9.1255011e-05 1.2012065e-05 0.00020357634 5.8176625e-05 -19.256653 0 1144283 -19.256653 -19.256653 4.7914453e-08 -5.4457948e-08 6.2543358e-07 -4.2723227e-07 -19.256653 0 Loop time of 2.29751 on 1 procs for 354 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2566526734 -19.2566531498 -19.2566531498 Force two-norm initial, final = 0.00334278 4.28579e-09 Force max component initial, final = 0.00307858 2.63051e-09 Final line search alpha, max atom move = 0.5 1.31526e-09 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2271 | 2.2271 | 2.2271 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01746 | 0.01746 | 0.01746 | 0.0 | 0.76 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.00 Modify | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.02 Other | | 0.05244 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44082 ave 44082 max 44082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44082 Ave neighs/atom = 380.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144283 -19.258597 -19.258597 -2.5192466 1.1918871 -1.9075755 -6.8420514 -19.258597 0 1144300 -19.258624 -19.258624 0.28466522 -0.11735018 0.50768278 0.46366307 -19.258624 0 1144400 -19.258627 -19.258627 -0.0031014531 -0.03468299 0.021914349 0.0034642822 -19.258627 0 1144500 -19.258627 -19.258627 0.025425018 0.0029910093 0.046968641 0.026315402 -19.258627 0 1144600 -19.258627 -19.258627 -0.0004519957 -0.0077146471 0.012804338 -0.0064456783 -19.258627 0 1144700 -19.258627 -19.258627 -7.6311117e-06 2.1742006e-05 -0.00036800232 0.00032336698 -19.258627 0 1144800 -19.258627 -19.258627 -0.00027122883 -0.0003412397 -0.00012307918 -0.0003493676 -19.258627 0 1144900 -19.258627 -19.258627 -8.2451571e-07 4.4111106e-06 8.4156982e-06 -1.5300356e-05 -19.258627 0 1145000 -19.258627 -19.258627 3.1528535e-08 3.4077363e-08 2.7599007e-08 3.2909234e-08 -19.258627 0 1145100 -19.258627 -19.258627 -2.2197945e-07 -1.7836266e-07 -2.7765456e-07 -2.0992113e-07 -19.258627 0 1145200 -19.258627 -19.258627 -1.9438597e-07 -1.9307607e-07 -1.5641946e-07 -2.3366238e-07 -19.258627 0 1145226 -19.258627 -19.258627 2.3999066e-08 1.1935488e-07 -6.918164e-08 2.1823961e-08 -19.258627 0 Loop time of 5.83455 on 1 procs for 943 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2585966566 -19.2586274591 -19.2586274591 Force two-norm initial, final = 0.0307418 5.95797e-10 Force max component initial, final = 0.0287771 5.01949e-10 Final line search alpha, max atom move = 1 5.01949e-10 Iterations, force evaluations = 943 1881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6441 | 5.6441 | 5.6441 | 0.0 | 96.74 Neigh | 0.0090489 | 0.0090489 | 0.0090489 | 0.0 | 0.16 Comm | 0.046112 | 0.046112 | 0.046112 | 0.0 | 0.79 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.02 Other | | 0.134 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44090 ave 44090 max 44090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44090 Ave neighs/atom = 380.086 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145226 -19.262151 -19.262151 -4.1833946 2.7699307 -3.3551214 -11.964993 -19.262151 0 1145300 -19.262248 -19.262248 -0.050422253 0.21956266 -0.30590977 -0.064919649 -19.262248 0 1145400 -19.26225 -19.26225 -0.12156478 -0.26954686 0.12489554 -0.22004302 -19.26225 0 1145500 -19.26225 -19.26225 0.071333534 0.17810383 -0.044354976 0.080251751 -19.26225 0 1145600 -19.262251 -19.262251 -0.10347926 -0.33236122 -0.024443111 0.046366568 -19.262251 0 1145700 -19.262251 -19.262251 0.025464592 0.0073519327 0.0095928436 0.059449001 -19.262251 0 1145800 -19.262251 -19.262251 -0.00095928066 0.0092618075 0.0023883714 -0.014528021 -19.262251 0 1145900 -19.262251 -19.262251 -0.010242338 -0.035014696 0.019591734 -0.015304052 -19.262251 0 1146000 -19.262251 -19.262251 0.0026179567 0.0047857272 0.0012961927 0.0017719503 -19.262251 0 1146100 -19.262251 -19.262251 -0.0015653968 -0.00042022329 -0.00092196845 -0.0033539985 -19.262251 0 1146200 -19.262251 -19.262251 -0.00057243906 -0.00019264588 -0.0018837298 0.00035905846 -19.262251 0 1146300 -19.262251 -19.262251 -4.0131739e-05 0.00028015279 -0.00031858665 -8.1961358e-05 -19.262251 0 1146337 -19.262251 -19.262251 -4.5948845e-05 -4.2202455e-05 -7.2736364e-05 -2.2907716e-05 -19.262251 0 Loop time of 7.00038 on 1 procs for 1111 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2621512346 -19.262251486 -19.262251486 Force two-norm initial, final = 0.0543735 6.34563e-07 Force max component initial, final = 0.0503198 3.05863e-07 Final line search alpha, max atom move = 0.5 1.52932e-07 Iterations, force evaluations = 1111 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7702 | 6.7702 | 6.7702 | 0.0 | 96.71 Neigh | 0.015196 | 0.015196 | 0.015196 | 0.0 | 0.22 Comm | 0.054196 | 0.054196 | 0.054196 | 0.0 | 0.77 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.00 Modify | 0.0012343 | 0.0012343 | 0.0012343 | 0.0 | 0.02 Other | | 0.1593 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43770 ave 43770 max 43770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43770 Ave neighs/atom = 377.328 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146337 -19.267202 -19.267202 -6.019755 3.6364832 -4.869616 -16.826132 -19.267202 0 1146400 -19.267392 -19.267392 0.12011341 0.083273904 0.48816038 -0.21109405 -19.267392 0 1146500 -19.267401 -19.267401 -0.24058372 -0.29670688 -0.049442824 -0.37560146 -19.267401 0 1146600 -19.267402 -19.267402 -0.066830941 -0.084012783 0.072362476 -0.18884251 -19.267402 0 1146700 -19.267404 -19.267404 -0.0024928874 0.021546965 -0.013283485 -0.015742142 -19.267404 0 1146800 -19.267404 -19.267404 0.0037268444 0.0045900037 0.0043356312 0.0022548982 -19.267404 0 1146900 -19.267404 -19.267404 -5.5374369e-06 1.9276924e-05 -2.7066494e-05 -8.8227407e-06 -19.267404 0 1147000 -19.267404 -19.267404 -3.9307119e-07 -1.1665693e-06 -1.2048625e-06 1.1922182e-06 -19.267404 0 1147100 -19.267404 -19.267404 -1.1017988e-07 -8.2384178e-08 -1.1534161e-07 -1.3281385e-07 -19.267404 0 1147194 -19.267404 -19.267404 4.0253342e-12 -1.8318155e-10 3.5896121e-11 1.5936143e-10 -19.267404 0 Loop time of 5.36605 on 1 procs for 857 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2672021547 -19.2674039077 -19.2674039077 Force two-norm initial, final = 0.0764012 2.38343e-12 Force max component initial, final = 0.0707541 7.70089e-13 Final line search alpha, max atom move = 1 7.70089e-13 Iterations, force evaluations = 857 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1593 | 5.1593 | 5.1593 | 0.0 | 96.15 Neigh | 0.041698 | 0.041698 | 0.041698 | 0.0 | 0.78 Comm | 0.043253 | 0.043253 | 0.043253 | 0.0 | 0.81 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.02 Other | | 0.1207 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43730 ave 43730 max 43730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43730 Ave neighs/atom = 376.983 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147194 -19.273544 -19.273544 -7.5359522 4.6960794 -6.4170677 -20.886868 -19.273544 0 1147200 -19.27375 -19.27375 -5.8680617 -4.1677374 -8.6116522 -4.8247956 -19.27375 0 1147300 -19.273852 -19.273852 -0.32842494 -0.30565617 -0.65681247 -0.022806169 -19.273852 0 1147400 -19.273859 -19.273859 0.063091678 0.19629299 0.011097479 -0.018115437 -19.273859 0 1147500 -19.273859 -19.273859 -0.0054619689 0.020844558 -0.016171667 -0.021058798 -19.273859 0 1147600 -19.273859 -19.273859 -0.0026553047 0.042849392 -0.016716738 -0.034098567 -19.273859 0 1147700 -19.273859 -19.273859 -0.00064054803 -0.00095280218 -0.00050482762 -0.00046401429 -19.273859 0 1147800 -19.273859 -19.273859 0.00071200936 0.0011216824 6.1336317e-07 0.0010137323 -19.273859 0 1147900 -19.273859 -19.273859 0.00011714223 0.00011926702 0.00011796043 0.00011419925 -19.273859 0 1147903 -19.273859 -19.273859 2.0099599e-08 -1.3028832e-05 1.198964e-05 1.0994906e-06 -19.273859 0 Loop time of 4.42853 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2735443664 -19.2738589787 -19.2738589787 Force two-norm initial, final = 0.0954066 2.05636e-07 Force max component initial, final = 0.0878126 5.47581e-08 Final line search alpha, max atom move = 0.5 2.7379e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2529 | 4.2529 | 4.2529 | 0.0 | 96.03 Neigh | 0.037836 | 0.037836 | 0.037836 | 0.0 | 0.85 Comm | 0.036347 | 0.036347 | 0.036347 | 0.0 | 0.82 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.00 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.02 Other | | 0.1005 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43554 ave 43554 max 43554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43554 Ave neighs/atom = 375.466 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147903 -19.280788 -19.280788 -8.3433682 5.9394812 -7.7843144 -23.185271 -19.280788 0 1148000 -19.281187 -19.281187 0.34874955 0.46918155 0.36268954 0.21437756 -19.281187 0 1148100 -19.28119 -19.28119 -0.034140627 -0.020188623 -0.07906034 -0.0031729178 -19.28119 0 1148200 -19.28119 -19.28119 -0.0098498979 0.037872617 0.0046938485 -0.072116159 -19.28119 0 1148300 -19.28119 -19.28119 0.00033092583 0.0016039651 -0.0030144398 0.0024032522 -19.28119 0 1148400 -19.28119 -19.28119 -3.8235276e-05 -1.2999768e-05 -1.7236425e-05 -8.4469635e-05 -19.28119 0 1148500 -19.28119 -19.28119 9.0415294e-05 0.00018283464 0.00022662002 -0.00013820877 -19.28119 0 1148600 -19.28119 -19.28119 3.8866187e-07 -2.3645137e-07 9.644244e-07 4.3801259e-07 -19.28119 0 1148623 -19.28119 -19.28119 -4.6311152e-09 -4.6975985e-09 -1.4250088e-08 5.0543411e-09 -19.28119 0 Loop time of 4.58101 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2807883081 -19.281189719 -19.281189719 Force two-norm initial, final = 0.107412 7.44061e-10 Force max component initial, final = 0.0974522 1.36866e-10 Final line search alpha, max atom move = 0.5 6.84329e-11 Iterations, force evaluations = 720 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4079 | 4.4079 | 4.4079 | 0.0 | 96.22 Neigh | 0.029918 | 0.029918 | 0.029918 | 0.0 | 0.65 Comm | 0.037083 | 0.037083 | 0.037083 | 0.0 | 0.81 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.02 Other | | 0.1052 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43569 ave 43569 max 43569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43569 Ave neighs/atom = 375.595 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148623 -19.288229 -19.288229 -8.3459547 7.2893348 -9.0145599 -23.312639 -19.288229 0 1148700 -19.288632 -19.288632 -0.042186795 0.0049784915 -0.022786457 -0.10875242 -19.288632 0 1148800 -19.28864 -19.28864 -0.097785512 -0.2097048 0.05854301 -0.14219475 -19.28864 0 1148900 -19.288641 -19.288641 0.00027087864 0.047982614 -0.021716466 -0.025453513 -19.288641 0 1149000 -19.288641 -19.288641 -0.041232265 -0.01909811 -0.10127627 -0.0033224086 -19.288641 0 1149100 -19.288641 -19.288641 0.011690537 0.057993396 -0.013093102 -0.0098286825 -19.288641 0 1149200 -19.288641 -19.288641 -0.014766382 -0.02497471 0.00077228843 -0.020096725 -19.288641 0 1149300 -19.288641 -19.288641 0.0008697019 -0.00063915514 -0.0083626514 0.011610912 -19.288641 0 1149400 -19.288641 -19.288641 -0.00034041498 -0.0018390713 0.00010619685 0.00071162956 -19.288641 0 1149500 -19.288641 -19.288641 -7.6637621e-07 -1.5950448e-05 5.3315239e-06 8.3197957e-06 -19.288641 0 1149600 -19.288641 -19.288641 -2.7760171e-08 -1.9293138e-08 -9.5536629e-08 3.1549254e-08 -19.288641 0 1149700 -19.288641 -19.288641 2.6671659e-10 6.8752615e-10 4.0599524e-10 -2.9337161e-10 -19.288641 0 1149743 -19.288641 -19.288641 -1.9009067e-10 -4.8144138e-11 4.1664554e-10 -9.3877342e-10 -19.288641 0 Loop time of 7.06834 on 1 procs for 1120 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2882289797 -19.2886407016 -19.2886407016 Force two-norm initial, final = 0.11102 5.06754e-12 Force max component initial, final = 0.0979614 3.94504e-12 Final line search alpha, max atom move = 1 3.94504e-12 Iterations, force evaluations = 1120 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.82 | 6.82 | 6.82 | 0.0 | 96.49 Neigh | 0.028572 | 0.028572 | 0.028572 | 0.0 | 0.40 Comm | 0.056532 | 0.056532 | 0.056532 | 0.0 | 0.80 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0012548 | 0.0012548 | 0.0012548 | 0.0 | 0.02 Other | | 0.1617 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43577 ave 43577 max 43577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43577 Ave neighs/atom = 375.664 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149743 -19.294695 -19.294695 -7.2373742 8.47859 -9.9215447 -20.269168 -19.294695 0 1149800 -19.294988 -19.294988 -0.1735274 -1.2417338 0.63047658 0.090675029 -19.294988 0 1149900 -19.294999 -19.294999 0.25347461 0.032960981 0.47433984 0.25312302 -19.294999 0 1150000 -19.295001 -19.295001 -0.02885716 -0.0017856647 -0.2459981 0.16121229 -19.295001 0 1150100 -19.295003 -19.295003 -0.57537525 -0.39294698 -0.84819736 -0.48498142 -19.295003 0 1150200 -19.295004 -19.295004 -0.0001800851 0.0010309325 -0.0034404875 0.0018692997 -19.295004 0 1150300 -19.295004 -19.295004 8.5314583e-05 -0.0011696636 0.00039143694 0.0010341704 -19.295004 0 1150400 -19.295004 -19.295004 0.00027744978 0.00014360263 0.0019367143 -0.0012479676 -19.295004 0 1150447 -19.295004 -19.295004 -0.00019350987 7.6280446e-05 -0.00090010623 0.00024329618 -19.295004 0 Loop time of 4.40642 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2946945751 -19.2950042047 -19.2950042047 Force two-norm initial, final = 0.102571 4.19699e-06 Force max component initial, final = 0.0851506 3.78109e-06 Final line search alpha, max atom move = 1 3.78109e-06 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2378 | 4.2378 | 4.2378 | 0.0 | 96.17 Neigh | 0.030908 | 0.030908 | 0.030908 | 0.0 | 0.70 Comm | 0.035991 | 0.035991 | 0.035991 | 0.0 | 0.82 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.02 Other | | 0.1008 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43593 ave 43593 max 43593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43593 Ave neighs/atom = 375.802 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150447 -19.298541 -19.298541 -3.9123514 9.6739447 -10.108019 -11.302979 -19.298541 0 1150500 -19.298648 -19.298648 -0.12807175 -0.12138849 -0.13837581 -0.12445094 -19.298648 0 1150600 -19.298652 -19.298652 0.0060016998 -0.020182484 0.054746605 -0.016559022 -19.298652 0 1150700 -19.298652 -19.298652 0.0036066297 -0.02762309 0.028542984 0.0098999953 -19.298652 0 1150800 -19.298652 -19.298652 0.0003269348 0.0070618159 -0.0022177054 -0.0038633061 -19.298652 0 1150900 -19.298652 -19.298652 0.0011335886 -6.071623e-06 4.46981e-07 0.0034063905 -19.298652 0 1151000 -19.298652 -19.298652 0.00019875078 -0.00060812089 -0.00039356311 0.0015979363 -19.298652 0 1151100 -19.298652 -19.298652 -0.00023078043 -0.0009071119 -0.0011010506 0.0013158212 -19.298652 0 1151200 -19.298652 -19.298652 8.4303708e-05 1.3951954e-05 0.00014854287 9.0416297e-05 -19.298652 0 1151300 -19.298652 -19.298652 7.4854041e-05 4.2517771e-05 0.00010484534 7.7199009e-05 -19.298652 0 1151400 -19.298652 -19.298652 2.4383407e-06 7.6579053e-07 4.3459061e-06 2.2033254e-06 -19.298652 0 1151500 -19.298652 -19.298652 7.6745164e-09 -1.2437575e-08 2.8012846e-08 7.4482789e-09 -19.298652 0 1151502 -19.298652 -19.298652 -4.2179589e-10 2.3281239e-09 -3.3702544e-09 -2.2325713e-10 -19.298652 0 Loop time of 6.48278 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2985411271 -19.2986517058 -19.2986517058 Force two-norm initial, final = 0.076148 4.99879e-11 Force max component initial, final = 0.0474732 1.41564e-11 Final line search alpha, max atom move = 0.5 7.07818e-12 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2618 | 6.2618 | 6.2618 | 0.0 | 96.59 Neigh | 0.019369 | 0.019369 | 0.019369 | 0.0 | 0.30 Comm | 0.051458 | 0.051458 | 0.051458 | 0.0 | 0.79 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.0011773 | 0.0011773 | 0.0011773 | 0.0 | 0.02 Other | | 0.1487 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43654 ave 43654 max 43654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43654 Ave neighs/atom = 376.328 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151502 -19.297932 -19.297932 1.230842 10.431857 -9.4969372 2.7576064 -19.297932 0 1151600 -19.297944 -19.297944 0.04900817 0.053223472 0.063209578 0.030591459 -19.297944 0 1151700 -19.297944 -19.297944 0.0072355805 0.0051036507 0.003311501 0.01329159 -19.297944 0 1151800 -19.297944 -19.297944 0.002109815 -7.5704438e-05 0.0066288749 -0.00022372547 -19.297944 0 1151900 -19.297944 -19.297944 -9.0012158e-05 -4.9899701e-05 -0.00031078102 9.0644246e-05 -19.297944 0 1152000 -19.297944 -19.297944 2.837064e-07 1.3047561e-05 -9.2388952e-05 8.019251e-05 -19.297944 0 1152052 -19.297944 -19.297944 -0.0001115419 -0.00012403476 -9.0898662e-05 -0.00011969227 -19.297944 0 Loop time of 3.44658 on 1 procs for 550 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2979317898 -19.2979438748 -19.2979438748 Force two-norm initial, final = 0.06039 9.64217e-07 Force max component initial, final = 0.0438093 5.20803e-07 Final line search alpha, max atom move = 1 5.20803e-07 Iterations, force evaluations = 550 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3367 | 3.3367 | 3.3367 | 0.0 | 96.81 Neigh | 0.0031734 | 0.0031734 | 0.0031734 | 0.0 | 0.09 Comm | 0.026629 | 0.026629 | 0.026629 | 0.0 | 0.77 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.00 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.02 Other | | 0.0793 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43614 ave 43614 max 43614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43614 Ave neighs/atom = 375.983 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152052 -19.291757 -19.291757 7.2822933 10.196171 -8.0970561 19.747765 -19.291757 0 1152100 -19.292012 -19.292012 0.037298769 -0.3873773 0.20285913 0.29641447 -19.292012 0 1152200 -19.292028 -19.292028 0.0027731564 -0.059818775 0.1768333 -0.10869506 -19.292028 0 1152300 -19.292028 -19.292028 0.034254018 0.068844467 0.0064550573 0.02746253 -19.292028 0 1152400 -19.292028 -19.292028 0.014151787 -0.043577036 0.079616888 0.0064155085 -19.292028 0 1152500 -19.292028 -19.292028 -0.004253249 -0.0029793944 -0.0046825294 -0.0050978233 -19.292028 0 1152600 -19.292028 -19.292028 -4.3615695e-05 -0.00027531146 8.2726734e-05 6.1737639e-05 -19.292028 0 1152700 -19.292028 -19.292028 -9.8920699e-05 -3.9670334e-05 -0.00014663097 -0.00011046079 -19.292028 0 1152758 -19.292028 -19.292028 7.2039011e-09 1.8173985e-08 -7.5994298e-08 7.9432016e-08 -19.292028 0 Loop time of 4.33236 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2917568616 -19.2920284555 -19.2920284555 Force two-norm initial, final = 0.100663 7.36896e-08 Force max component initial, final = 0.0829349 1.39507e-08 Final line search alpha, max atom move = 0.5 6.97536e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1793 | 4.1793 | 4.1793 | 0.0 | 96.47 Neigh | 0.019707 | 0.019707 | 0.019707 | 0.0 | 0.45 Comm | 0.034334 | 0.034334 | 0.034334 | 0.0 | 0.79 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.02 Other | | 0.09803 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43630 ave 43630 max 43630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43630 Ave neighs/atom = 376.121 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152758 -19.280484 -19.280484 13.550372 8.9419964 -5.9499291 37.659048 -19.280484 0 1152800 -19.281334 -19.281334 -2.4541876 -3.1463074 -8.1904984 3.9742429 -19.281334 0 1152900 -19.281397 -19.281397 -0.051721566 -0.31581504 0.30163971 -0.14098936 -19.281397 0 1153000 -19.281397 -19.281397 -0.0047117973 0.0099128496 -0.020537131 -0.0035111107 -19.281397 0 1153100 -19.281397 -19.281397 0.003610269 0.001495244 -0.0020906724 0.011426235 -19.281397 0 1153159 -19.281397 -19.281397 0.00058851439 -0.00093735975 -7.4882456e-05 0.0027777854 -19.281397 0 Loop time of 2.54139 on 1 procs for 401 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2804838485 -19.2813971136 -19.2813971136 Force two-norm initial, final = 0.167362 1.23857e-05 Force max component initial, final = 0.158188 1.16671e-05 Final line search alpha, max atom move = 1 1.16671e-05 Iterations, force evaluations = 401 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.424 | 2.424 | 2.424 | 0.0 | 95.38 Neigh | 0.038136 | 0.038136 | 0.038136 | 0.0 | 1.50 Comm | 0.021744 | 0.021744 | 0.021744 | 0.0 | 0.86 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.02 Other | | 0.05701 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43614 ave 43614 max 43614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43614 Ave neighs/atom = 375.983 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153159 -19.266028 -19.266028 18.311772 6.7932342 -3.7881696 51.93025 -19.266028 0 1153200 -19.267566 -19.267566 -1.1311877 -0.47080038 -1.6729765 -1.2497862 -19.267566 0 1153300 -19.267636 -19.267636 0.14294961 0.27703472 -0.11527728 0.26709139 -19.267636 0 1153400 -19.267638 -19.267638 0.15291737 0.057716214 0.48368235 -0.082646457 -19.267638 0 1153500 -19.267639 -19.267639 0.076182914 0.21379918 0.061355258 -0.046605695 -19.267639 0 1153600 -19.267641 -19.267641 -0.034106294 -0.074461148 -0.0022705542 -0.025587181 -19.267641 0 1153700 -19.267641 -19.267641 -0.032966444 -0.043411359 -0.030530241 -0.024957732 -19.267641 0 1153800 -19.267641 -19.267641 -0.040845754 -0.044380434 -0.04175832 -0.036398509 -19.267641 0 1153900 -19.267641 -19.267641 0.0088023471 0.0092411342 0.012313533 0.0048523745 -19.267641 0 1154000 -19.267641 -19.267641 -0.0070939862 -0.0035086747 -0.002684395 -0.015088889 -19.267641 0 1154100 -19.267641 -19.267641 -0.00014285692 -0.00046628564 6.3827436e-06 3.1332146e-05 -19.267641 0 1154200 -19.267641 -19.267641 9.9437198e-05 8.4451344e-05 0.0001275895 8.6270753e-05 -19.267641 0 1154222 -19.267641 -19.267641 -1.9668811e-06 -1.9444616e-06 -2.2989426e-06 -1.6572391e-06 -19.267641 0 Loop time of 6.77974 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2660279594 -19.2676412644 -19.2676412644 Force two-norm initial, final = 0.224547 7.23329e-08 Force max component initial, final = 0.218214 1.49791e-08 Final line search alpha, max atom move = 0.5 7.48957e-09 Iterations, force evaluations = 1063 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5227 | 6.5227 | 6.5227 | 0.0 | 96.21 Neigh | 0.047833 | 0.047833 | 0.047833 | 0.0 | 0.71 Comm | 0.054159 | 0.054159 | 0.054159 | 0.0 | 0.80 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0011895 | 0.0011895 | 0.0011895 | 0.0 | 0.02 Other | | 0.1536 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43522 ave 43522 max 43522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43522 Ave neighs/atom = 375.19 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154222 -19.250556 -19.250556 20.229913 3.9670875 -2.1267219 58.849373 -19.250556 0 1154300 -19.252524 -19.252524 0.073073938 0.079459888 0.092632629 0.047129298 -19.252524 0 1154400 -19.252567 -19.252567 0.10600396 -0.0018007648 -0.11379759 0.43361025 -19.252567 0 1154500 -19.252567 -19.252567 -0.0034727809 -0.047187543 0.016333989 0.020435211 -19.252567 0 1154600 -19.252567 -19.252567 0.0093038088 -0.063713172 0.039687483 0.051937116 -19.252567 0 1154700 -19.252567 -19.252567 0.00019317851 0.00020687009 0.00015850183 0.00021416361 -19.252567 0 1154800 -19.252567 -19.252567 3.1763608e-06 1.1443377e-05 4.4848748e-06 -6.3991692e-06 -19.252567 0 1154874 -19.252567 -19.252567 4.5978144e-07 -1.2249987e-06 2.5281167e-06 7.6226292e-08 -19.252567 0 Loop time of 4.12869 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2505557913 -19.2525671089 -19.2525671089 Force two-norm initial, final = 0.252539 1.20339e-08 Force max component initial, final = 0.247413 1.06345e-08 Final line search alpha, max atom move = 1 1.06345e-08 Iterations, force evaluations = 652 1303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9448 | 3.9448 | 3.9448 | 0.0 | 95.55 Neigh | 0.055144 | 0.055144 | 0.055144 | 0.0 | 1.34 Comm | 0.034889 | 0.034889 | 0.034889 | 0.0 | 0.85 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.02 Other | | 0.09296 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 61 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154874 -19.23553 -19.23553 20.321614 1.4046079 -0.93028318 60.490517 -19.23553 0 1154900 -19.237425 -19.237425 0.5070657 -0.98194891 1.7954691 0.7076769 -19.237425 0 1155000 -19.237582 -19.237582 0.75647891 1.169171 1.3759928 -0.27572704 -19.237582 0 1155100 -19.237599 -19.237599 0.012201339 0.041064399 -0.025624062 0.021163679 -19.237599 0 1155200 -19.2376 -19.2376 0.013079707 -0.11059281 0.081787347 0.068044581 -19.2376 0 1155300 -19.2376 -19.2376 -0.03900413 -0.027266499 -0.013021001 -0.076724888 -19.2376 0 1155400 -19.2376 -19.2376 -0.0012080999 -0.0044549019 -0.0036675904 0.0044981926 -19.2376 0 1155500 -19.2376 -19.2376 -0.0014464506 -0.005085652 -0.0037754047 0.0045217048 -19.2376 0 1155548 -19.2376 -19.2376 -3.082989e-05 0.0002458747 0.00012926301 -0.00046762738 -19.2376 0 Loop time of 4.27319 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2355301722 -19.23759967 -19.23759967 Force two-norm initial, final = 0.258953 2.42356e-06 Force max component initial, final = 0.254457 1.96697e-06 Final line search alpha, max atom move = 1 1.96697e-06 Iterations, force evaluations = 674 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0459 | 4.0459 | 4.0459 | 0.0 | 94.68 Neigh | 0.090877 | 0.090877 | 0.090877 | 0.0 | 2.13 Comm | 0.038919 | 0.038919 | 0.038919 | 0.0 | 0.91 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.02 Other | | 0.09662 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 103 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155548 -19.221767 -19.221767 19.167697 -0.38756195 -0.20346996 58.094123 -19.221767 0 1155600 -19.223572 -19.223572 -0.38435637 -0.57059725 -0.28004468 -0.30242717 -19.223572 0 1155700 -19.223638 -19.223638 -0.30656826 -0.19564543 -0.25278369 -0.47127566 -19.223638 0 1155800 -19.22364 -19.22364 -0.0045845131 -0.035213524 -0.024082807 0.045542792 -19.22364 0 1155900 -19.22364 -19.22364 -0.0039420909 0.012609167 0.0096378397 -0.034073279 -19.22364 0 1156000 -19.22364 -19.22364 -0.00034209222 0.033844534 -0.015869876 -0.019000934 -19.22364 0 1156100 -19.22364 -19.22364 0.00045272106 0.000150774 0.00076927119 0.00043811798 -19.22364 0 1156150 -19.22364 -19.22364 -6.6242228e-05 -1.9233286e-05 0.00078093586 -0.00096042926 -19.22364 0 Loop time of 3.78883 on 1 procs for 602 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.221766792 -19.2236402173 -19.2236402173 Force two-norm initial, final = 0.248612 8.45556e-06 Force max component initial, final = 0.244524 4.04235e-06 Final line search alpha, max atom move = 1 4.04235e-06 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6146 | 3.6146 | 3.6146 | 0.0 | 95.40 Neigh | 0.054736 | 0.054736 | 0.054736 | 0.0 | 1.44 Comm | 0.032628 | 0.032628 | 0.032628 | 0.0 | 0.86 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.01 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.02 Other | | 0.08592 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 62 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156150 -19.209563 -19.209563 17.263524 -1.4512019 0.084821061 53.156951 -19.209563 0 1156200 -19.211057 -19.211057 -2.718285 -1.8067786 -3.24974 -3.0983364 -19.211057 0 1156300 -19.211128 -19.211128 0.049009774 0.036999293 0.006256607 0.10377342 -19.211128 0 1156400 -19.211129 -19.211129 0.076010352 -0.066611977 0.21329984 0.081343196 -19.211129 0 1156500 -19.211129 -19.211129 0.045086337 -0.01388584 0.024292177 0.12485267 -19.211129 0 1156600 -19.211129 -19.211129 -0.009239174 -0.017658558 -0.014363563 0.0043045983 -19.211129 0 1156700 -19.211129 -19.211129 -0.00012521799 -1.4004676e-05 -4.3937053e-05 -0.00031771224 -19.211129 0 1156800 -19.211129 -19.211129 1.433074e-06 1.7731261e-06 1.8643558e-06 6.6173998e-07 -19.211129 0 1156856 -19.211129 -19.211129 -5.0096127e-09 -4.793466e-08 4.2360162e-08 -9.4543394e-09 -19.211129 0 Loop time of 4.46658 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2095629877 -19.2111291013 -19.2111291013 Force two-norm initial, final = 0.227579 4.67191e-09 Force max component initial, final = 0.223874 7.10794e-10 Final line search alpha, max atom move = 0.5 3.55397e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2718 | 4.2718 | 4.2718 | 0.0 | 95.64 Neigh | 0.053515 | 0.053515 | 0.053515 | 0.0 | 1.20 Comm | 0.038122 | 0.038122 | 0.038122 | 0.0 | 0.85 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.02 Other | | 0.1021 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 60 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156856 -19.213503 -19.213503 -3.0435873 -0.72116937 0.8648022 -9.2743947 -19.213503 0 1156900 -19.213556 -19.213556 0.012705365 -0.0023413055 -0.027271397 0.067728797 -19.213556 0 1157000 -19.213558 -19.213558 -0.00041813196 0.0046169873 -0.012259675 0.0063882916 -19.213558 0 1157100 -19.213558 -19.213558 0.037931454 0.050071354 0.0092282631 0.054494745 -19.213558 0 1157200 -19.213558 -19.213558 0.00017404589 -0.001410572 4.8817398e-05 0.0018838923 -19.213558 0 1157300 -19.213558 -19.213558 8.5000349e-06 2.8076811e-05 -9.7582952e-06 7.1815885e-06 -19.213558 0 1157400 -19.213558 -19.213558 3.2129459e-06 9.1803789e-06 6.6232833e-08 3.9222602e-07 -19.213558 0 1157500 -19.213558 -19.213558 3.9778653e-07 4.604558e-07 3.6842403e-07 3.6447976e-07 -19.213558 0 1157539 -19.213558 -19.213558 7.9226014e-09 1.4361533e-08 2.4626635e-09 6.9436074e-09 -19.213558 0 Loop time of 4.40987 on 1 procs for 683 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2135025437 -19.2135583522 -19.2135583522 Force two-norm initial, final = 0.0399754 7.92656e-11 Force max component initial, final = 0.0390814 6.05117e-11 Final line search alpha, max atom move = 1 6.05117e-11 Iterations, force evaluations = 683 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2632 | 4.2632 | 4.2632 | 0.0 | 96.67 Neigh | 0.010289 | 0.010289 | 0.010289 | 0.0 | 0.23 Comm | 0.034342 | 0.034342 | 0.034342 | 0.0 | 0.78 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.02 Other | | 0.1011 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157539 -19.201474 -19.201474 15.200556 -1.8807114 0.58704717 46.895331 -19.201474 0 1157600 -19.202643 -19.202643 -0.26012902 -0.047547781 -0.30972499 -0.4231143 -19.202643 0 1157700 -19.20269 -19.20269 -0.018528985 -0.061919418 -0.018558408 0.024890873 -19.20269 0 1157800 -19.20269 -19.20269 -0.037148018 0.02473093 -0.082759903 -0.053415082 -19.20269 0 1157900 -19.20269 -19.20269 0.016362508 0.14783497 -0.071613076 -0.027134368 -19.20269 0 1158000 -19.20269 -19.20269 -0.0023731752 -0.0088148431 -0.00074886979 0.0024441873 -19.20269 0 1158100 -19.20269 -19.20269 -0.0071702013 0.0028000414 -0.0045268184 -0.019783827 -19.20269 0 1158200 -19.20269 -19.20269 0.00073778283 0.0015258822 0.00031531704 0.00037214921 -19.20269 0 1158257 -19.20269 -19.20269 0.00026787775 0.0004361 -9.1549098e-05 0.00045908236 -19.20269 0 Loop time of 4.59135 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2014743409 -19.2026901277 -19.2026901277 Force two-norm initial, final = 0.200865 2.8635e-06 Force max component initial, final = 0.19759 1.93429e-06 Final line search alpha, max atom move = 1 1.93429e-06 Iterations, force evaluations = 718 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3978 | 4.3978 | 4.3978 | 0.0 | 95.78 Neigh | 0.049731 | 0.049731 | 0.049731 | 0.0 | 1.08 Comm | 0.038283 | 0.038283 | 0.038283 | 0.0 | 0.83 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.02 Other | | 0.1046 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158257 -19.192554 -19.192554 12.680563 -2.6002611 0.5696097 40.07234 -19.192554 0 1158300 -19.193382 -19.193382 -0.057688967 -5.0471834 1.1765847 3.6975318 -19.193382 0 1158400 -19.193451 -19.193451 0.26096971 2.3703585 -0.46202179 -1.1254276 -19.193451 0 1158500 -19.193455 -19.193455 0.0076139239 0.050797175 -0.0026988065 -0.025256597 -19.193455 0 1158600 -19.193456 -19.193456 0.08275211 0.10716521 0.11084141 0.030249706 -19.193456 0 1158700 -19.193456 -19.193456 -0.023447455 -0.0021163328 -0.089881591 0.021655559 -19.193456 0 1158800 -19.193456 -19.193456 0.014319981 -0.024389425 0.04450141 0.022847958 -19.193456 0 1158900 -19.193456 -19.193456 0.0029049311 0.010927436 0.0010276575 -0.0032402996 -19.193456 0 1159000 -19.193456 -19.193456 -0.00024769061 -0.00054536068 -0.0023772739 0.0021795627 -19.193456 0 1159100 -19.193456 -19.193456 -0.00065606984 0.0011207922 -0.00018678696 -0.0029022147 -19.193456 0 1159200 -19.193456 -19.193456 0.0026089296 0.0024958823 0.0013392932 0.0039916133 -19.193456 0 1159300 -19.193456 -19.193456 -0.00041151302 -0.00039319815 -0.00060526445 -0.00023607647 -19.193456 0 1159314 -19.193456 -19.193456 3.7017227e-07 2.4427486e-06 -3.1231387e-06 1.7909069e-06 -19.193456 0 Loop time of 6.67219 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1925537437 -19.1934559558 -19.1934559558 Force two-norm initial, final = 0.171905 9.51315e-07 Force max component initial, final = 0.168927 2.24394e-07 Final line search alpha, max atom move = 0.5 1.12197e-07 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4029 | 6.4029 | 6.4029 | 0.0 | 95.96 Neigh | 0.063617 | 0.063617 | 0.063617 | 0.0 | 0.95 Comm | 0.054429 | 0.054429 | 0.054429 | 0.0 | 0.82 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.001157 | 0.001157 | 0.001157 | 0.0 | 0.02 Other | | 0.1498 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159314 -19.185205 -19.185205 10.432451 -2.5499583 0.5253952 33.321915 -19.185205 0 1159400 -19.18583 -19.18583 -0.53182738 -0.69112239 -0.46408345 -0.44027631 -19.18583 0 1159500 -19.185833 -19.185833 -0.028023797 -0.043032839 -0.008680125 -0.032358428 -19.185833 0 1159600 -19.185833 -19.185833 0.011362699 -0.0018182739 0.026529586 0.0093767846 -19.185833 0 1159700 -19.185833 -19.185833 -0.0049050109 -0.0055559887 0.0034708476 -0.012629892 -19.185833 0 1159799 -19.185833 -19.185833 0.0010577346 0.0009139933 0.0018755595 0.00038365097 -19.185833 0 Loop time of 3.03335 on 1 procs for 485 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1852048958 -19.185833003 -19.185833003 Force two-norm initial, final = 0.143081 9.1659e-06 Force max component initial, final = 0.140532 7.91262e-06 Final line search alpha, max atom move = 1 7.91262e-06 Iterations, force evaluations = 485 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8992 | 2.8992 | 2.8992 | 0.0 | 95.58 Neigh | 0.03909 | 0.03909 | 0.03909 | 0.0 | 1.29 Comm | 0.025751 | 0.025751 | 0.025751 | 0.0 | 0.85 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.02 Other | | 0.06868 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159799 -19.179345 -19.179345 8.3076427 -2.1356877 0.36650936 26.692106 -19.179345 0 1159800 -19.179366 -19.179366 -5.0122449 -6.4523882 -5.6496617 -2.9346848 -19.179366 0 1159900 -19.17975 -19.17975 0.007983582 0.11322747 -0.12337165 0.034094933 -19.17975 0 1160000 -19.179752 -19.179752 -0.04475437 -0.053907253 -0.035017265 -0.045338592 -19.179752 0 1160100 -19.179752 -19.179752 0.010690408 0.020909262 0.026612688 -0.015450725 -19.179752 0 1160200 -19.179752 -19.179752 -0.00084945853 -0.0017982197 0.0040286838 -0.0047788397 -19.179752 0 1160300 -19.179752 -19.179752 -0.0096001416 -0.0085774487 -0.0059454235 -0.014277553 -19.179752 0 1160400 -19.179752 -19.179752 -0.0037565851 -0.0046504746 -0.0053605655 -0.0012587152 -19.179752 0 1160500 -19.179752 -19.179752 -1.0037324e-05 0.00016782219 -0.0009097295 0.00071179534 -19.179752 0 1160600 -19.179752 -19.179752 0.00029818039 0.0006240222 0.00011763195 0.00015288702 -19.179752 0 1160700 -19.179752 -19.179752 7.3254615e-05 6.6934835e-05 0.00010625401 4.6574997e-05 -19.179752 0 1160800 -19.179752 -19.179752 1.6757516e-05 1.1750943e-05 2.4170135e-05 1.4351468e-05 -19.179752 0 1160856 -19.179752 -19.179752 -7.9294125e-09 -1.6339767e-08 5.0161847e-10 -7.9500884e-09 -19.179752 0 Loop time of 6.58414 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1793448119 -19.179752046 -19.179752046 Force two-norm initial, final = 0.114648 1.0562e-08 Force max component initial, final = 0.112613 2.0814e-09 Final line search alpha, max atom move = 0.5 1.0407e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3561 | 6.3561 | 6.3561 | 0.0 | 96.54 Neigh | 0.024871 | 0.024871 | 0.024871 | 0.0 | 0.38 Comm | 0.051552 | 0.051552 | 0.051552 | 0.0 | 0.78 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0011933 | 0.0011933 | 0.0011933 | 0.0 | 0.02 Other | | 0.1502 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160856 -19.17492 -19.17492 6.0486532 -2.0139708 0.23569744 19.924233 -19.17492 0 1160900 -19.175145 -19.175145 0.18365194 0.12419682 0.063514693 0.36324429 -19.175145 0 1161000 -19.175154 -19.175154 -0.0033283435 -0.013432757 -0.0048490081 0.0082967347 -19.175154 0 1161100 -19.175154 -19.175154 -0.0064349583 0.015928356 0.00040697081 -0.035640202 -19.175154 0 1161200 -19.175154 -19.175154 -0.0023920969 0.0011271185 -0.004791696 -0.0035117133 -19.175154 0 1161300 -19.175154 -19.175154 -2.9567334e-05 -3.1100416e-05 -5.0293567e-05 -7.3080193e-06 -19.175154 0 1161400 -19.175154 -19.175154 -7.0276495e-05 -6.557114e-05 -6.9397945e-05 -7.58604e-05 -19.175154 0 1161500 -19.175154 -19.175154 -1.8350415e-08 -1.8415501e-08 -8.6998271e-10 -3.5765761e-08 -19.175154 0 1161566 -19.175154 -19.175154 1.6782454e-11 -6.123979e-10 1.3386933e-09 -6.7594802e-10 -19.175154 0 Loop time of 4.3738 on 1 procs for 710 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1749204939 -19.175154163 -19.175154163 Force two-norm initial, final = 0.0857695 2.40325e-11 Force max component initial, final = 0.0840854 5.6508e-12 Final line search alpha, max atom move = 0.5 2.8254e-12 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2149 | 4.2149 | 4.2149 | 0.0 | 96.37 Neigh | 0.023499 | 0.023499 | 0.023499 | 0.0 | 0.54 Comm | 0.034967 | 0.034967 | 0.034967 | 0.0 | 0.80 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.02 Other | | 0.09947 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161566 -19.171865 -19.171865 4.2652727 -1.3574014 0.25489873 13.898321 -19.171865 0 1161600 -19.171968 -19.171968 -0.15136774 0.11854962 1.3266944 -1.8993473 -19.171968 0 1161700 -19.171976 -19.171976 -0.14361942 -0.17039732 0.12489468 -0.38535563 -19.171976 0 1161800 -19.171977 -19.171977 0.13623607 0.10060382 0.23738541 0.070718981 -19.171977 0 1161900 -19.171978 -19.171978 -0.027917226 -0.2305436 0.12100861 0.025783307 -19.171978 0 1162000 -19.171979 -19.171979 0.0044831237 0.019611931 -0.0074057378 0.0012431782 -19.171979 0 1162100 -19.171979 -19.171979 0.0028190595 0.0005547278 0.0051155992 0.0027868516 -19.171979 0 1162200 -19.171979 -19.171979 0.00082154058 0.0014236166 0.0015776415 -0.00053663638 -19.171979 0 1162272 -19.171979 -19.171979 -4.5265211e-07 7.0788826e-06 -2.7550311e-06 -5.6818078e-06 -19.171979 0 Loop time of 4.42358 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.171864993 -19.1719786777 -19.1719786777 Force two-norm initial, final = 0.0598007 5.18606e-07 Force max component initial, final = 0.058668 1.50454e-07 Final line search alpha, max atom move = 0.5 7.52271e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2758 | 4.2758 | 4.2758 | 0.0 | 96.66 Neigh | 0.01013 | 0.01013 | 0.01013 | 0.0 | 0.23 Comm | 0.034915 | 0.034915 | 0.034915 | 0.0 | 0.79 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.02 Other | | 0.1018 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162272 -19.170138 -19.170138 2.5682469 -0.44088315 0.24167437 7.9039494 -19.170138 0 1162300 -19.170171 -19.170171 -0.13810203 -0.036847047 -0.29407894 -0.083380107 -19.170171 0 1162400 -19.170175 -19.170175 0.038597599 0.020471162 0.04335141 0.051970224 -19.170175 0 1162500 -19.170175 -19.170175 -0.00022103488 -0.0056073656 0.0024452642 0.0024989967 -19.170175 0 1162600 -19.170175 -19.170175 -0.00081755524 -0.0010085442 -0.0014234997 -2.062179e-05 -19.170175 0 1162700 -19.170175 -19.170175 -4.6605907e-06 -0.00043280224 -0.0003317714 0.00075059187 -19.170175 0 1162773 -19.170175 -19.170175 -0.00040245099 7.7036632e-05 -6.2084622e-05 -0.001222305 -19.170175 0 Loop time of 3.12976 on 1 procs for 501 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1701376511 -19.170174783 -19.170174783 Force two-norm initial, final = 0.0339099 5.70185e-06 Force max component initial, final = 0.0333698 5.16051e-06 Final line search alpha, max atom move = 1 5.16051e-06 Iterations, force evaluations = 501 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.021 | 3.021 | 3.021 | 0.0 | 96.53 Neigh | 0.011271 | 0.011271 | 0.011271 | 0.0 | 0.36 Comm | 0.024924 | 0.024924 | 0.024924 | 0.0 | 0.80 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.00 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.02 Other | | 0.07186 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162773 -19.169723 -19.169723 0.63779764 -0.112036 0.029546629 1.9958823 -19.169723 0 1162800 -19.169725 -19.169725 -0.0093669571 -0.028343156 0.0018797846 -0.0016375002 -19.169725 0 1162900 -19.169725 -19.169725 0.0075420426 0.010858179 0.0097117864 0.0020561621 -19.169725 0 1163000 -19.169725 -19.169725 0.0059249322 0.0048282185 0.0097334871 0.003213091 -19.169725 0 1163100 -19.169725 -19.169725 -0.00051983935 -0.00018135235 -0.00053895182 -0.00083921389 -19.169725 0 1163200 -19.169725 -19.169725 0.00047893168 0.00011328471 -9.7303346e-06 0.0013332407 -19.169725 0 1163300 -19.169725 -19.169725 2.8383343e-05 4.9380375e-07 1.9472086e-06 8.2709017e-05 -19.169725 0 1163400 -19.169725 -19.169725 -4.8042265e-07 -2.4588764e-06 -1.890386e-06 2.9079944e-06 -19.169725 0 1163500 -19.169725 -19.169725 -2.654701e-08 -4.1048473e-08 -3.588899e-08 -2.7035662e-09 -19.169725 0 1163600 -19.169725 -19.169725 4.4040862e-09 4.547378e-09 4.1155474e-09 4.5493333e-09 -19.169725 0 1163632 -19.169725 -19.169725 3.9198021e-09 9.203184e-09 1.0165554e-08 -7.6093322e-09 -19.169725 0 Loop time of 5.37323 on 1 procs for 859 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1697231056 -19.1697254822 -19.1697254822 Force two-norm initial, final = 0.00855777 6.85883e-11 Force max component initial, final = 0.00842729 4.29234e-11 Final line search alpha, max atom move = 1 4.29234e-11 Iterations, force evaluations = 859 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2026 | 5.2026 | 5.2026 | 0.0 | 96.82 Neigh | 0.0038507 | 0.0038507 | 0.0038507 | 0.0 | 0.07 Comm | 0.041809 | 0.041809 | 0.041809 | 0.0 | 0.78 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.02 Other | | 0.1239 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163632 -19.170613 -19.170613 -1.1260851 0.39488498 -0.019892568 -3.7532477 -19.170613 0 1163700 -19.170622 -19.170622 0.043168575 0.054203435 0.016875503 0.058426787 -19.170622 0 1163800 -19.170622 -19.170622 0.024100518 -0.0032685348 0.033688455 0.041881633 -19.170622 0 1163900 -19.170622 -19.170622 -0.00080537276 -0.0011087194 0.0009635825 -0.0022709814 -19.170622 0 1164000 -19.170622 -19.170622 0.00039892989 -8.544386e-05 0.0012632746 1.895889e-05 -19.170622 0 1164036 -19.170622 -19.170622 0.00040288129 -0.0003819668 0.00072452099 0.00086608966 -19.170622 0 Loop time of 2.55274 on 1 procs for 404 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1706134272 -19.1706221352 -19.1706221352 Force two-norm initial, final = 0.0161593 6.10281e-06 Force max component initial, final = 0.0158479 3.65701e-06 Final line search alpha, max atom move = 1 3.65701e-06 Iterations, force evaluations = 404 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4674 | 2.4674 | 2.4674 | 0.0 | 96.66 Neigh | 0.0051632 | 0.0051632 | 0.0051632 | 0.0 | 0.20 Comm | 0.020216 | 0.020216 | 0.020216 | 0.0 | 0.79 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.02 Other | | 0.05941 | | | 2.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164036 -19.17281 -19.17281 -2.9229231 0.81894119 -0.2537796 -9.3339308 -19.17281 0 1164100 -19.172864 -19.172864 0.01099725 0.00052880916 0.069931755 -0.037468816 -19.172864 0 1164200 -19.172865 -19.172865 -0.0018080458 0.0079372729 -0.0041891725 -0.0091722378 -19.172865 0 1164300 -19.172865 -19.172865 -0.0087296456 -0.033616299 -0.0056655199 0.013092883 -19.172865 0 1164400 -19.172865 -19.172865 0.0048744186 0.0049367333 0.0025086142 0.0071779084 -19.172865 0 1164500 -19.172865 -19.172865 4.0616218e-05 3.4962504e-05 5.8024067e-05 2.8862083e-05 -19.172865 0 1164600 -19.172865 -19.172865 3.870971e-05 0.00021504138 -3.446938e-05 -6.444287e-05 -19.172865 0 1164685 -19.172865 -19.172865 -9.9363121e-07 -2.6853642e-06 -1.9790797e-06 1.6835502e-06 -19.172865 0 Loop time of 4.01665 on 1 procs for 649 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1728098597 -19.1728648982 -19.1728648982 Force two-norm initial, final = 0.0401365 1.57866e-08 Force max component initial, final = 0.0394102 1.13368e-08 Final line search alpha, max atom move = 1 1.13368e-08 Iterations, force evaluations = 649 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8838 | 3.8838 | 3.8838 | 0.0 | 96.69 Neigh | 0.0093443 | 0.0093443 | 0.0093443 | 0.0 | 0.23 Comm | 0.031272 | 0.031272 | 0.031272 | 0.0 | 0.78 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.02 Other | | 0.09134 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164685 -19.176349 -19.176349 -4.5537372 1.2797587 -0.2000077 -14.740963 -19.176349 0 1164700 -19.176458 -19.176458 -5.6324473 -5.2701816 -2.0893259 -9.5378344 -19.176458 0 1164800 -19.176489 -19.176489 -0.43871376 -0.39922381 -0.55798456 -0.3589329 -19.176489 0 1164900 -19.176489 -19.176489 -0.04313444 -0.0096300962 -0.063702255 -0.056070969 -19.176489 0 1165000 -19.17649 -19.17649 -0.035680351 -0.054207369 -0.0019741084 -0.050859577 -19.17649 0 1165100 -19.17649 -19.17649 0.0018038674 0.025210377 -0.028733354 0.0089345795 -19.17649 0 1165200 -19.17649 -19.17649 0.0032933315 0.0034557607 0.0069829805 -0.00055874656 -19.17649 0 1165300 -19.17649 -19.17649 -0.0010767006 -0.0018262591 -0.00044976189 -0.00095408089 -19.17649 0 1165400 -19.17649 -19.17649 -0.00014582631 -0.00079675939 -0.00084106319 0.0012003436 -19.17649 0 1165500 -19.17649 -19.17649 -0.00046203741 -0.00049638535 -0.00026458806 -0.00062513882 -19.17649 0 1165600 -19.17649 -19.17649 -7.1168348e-05 -3.9383649e-05 -1.3338035e-05 -0.00016078336 -19.17649 0 1165700 -19.17649 -19.17649 -5.5202162e-07 2.7700235e-06 -6.3356339e-07 -3.7925249e-06 -19.17649 0 1165742 -19.17649 -19.17649 -6.5232627e-09 -5.8353188e-09 -1.0129429e-08 -3.6050405e-09 -19.17649 0 Loop time of 6.51488 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1763490768 -19.1764895586 -19.1764895586 Force two-norm initial, final = 0.0633678 3.4985e-09 Force max component initial, final = 0.0622327 9.038e-10 Final line search alpha, max atom move = 0.5 4.519e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2893 | 6.2893 | 6.2893 | 0.0 | 96.54 Neigh | 0.023809 | 0.023809 | 0.023809 | 0.0 | 0.37 Comm | 0.051523 | 0.051523 | 0.051523 | 0.0 | 0.79 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 0.02 Other | | 0.1488 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165742 -19.181281 -19.181281 -6.2513681 1.6446317 -0.25734726 -20.141389 -19.181281 0 1165800 -19.181523 -19.181523 -0.47522697 -1.6779561 0.15646171 0.095813512 -19.181523 0 1165900 -19.18154 -19.18154 0.29633008 0.23744623 0.67548183 -0.023937809 -19.18154 0 1166000 -19.181545 -19.181545 -0.064056353 0.062728285 -0.042211195 -0.21268615 -19.181545 0 1166100 -19.181548 -19.181548 -0.19528721 -0.074057844 -0.60170446 0.08990068 -19.181548 0 1166200 -19.181548 -19.181548 0.0047229579 -0.0066929061 0.027223852 -0.0063620723 -19.181548 0 1166300 -19.181548 -19.181548 -0.025471216 -0.01082154 -0.035548268 -0.030043839 -19.181548 0 1166400 -19.181548 -19.181548 0.0251663 0.019267324 0.020298919 0.035932658 -19.181548 0 1166500 -19.181548 -19.181548 -0.0003284634 -0.00082145709 0.00087133236 -0.0010352655 -19.181548 0 1166600 -19.181548 -19.181548 1.4317827e-05 -1.8099742e-05 6.4569013e-05 -3.51579e-06 -19.181548 0 1166700 -19.181548 -19.181548 -4.6685258e-08 -1.6393747e-07 -8.5550994e-09 3.2436801e-08 -19.181548 0 1166734 -19.181548 -19.181548 -5.7699902e-08 1.6389177e-08 -1.0583216e-07 -8.365672e-08 -19.181548 0 Loop time of 6.2626 on 1 procs for 992 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1812814002 -19.1815483969 -19.1815483969 Force two-norm initial, final = 0.0865346 6.9219e-10 Force max component initial, final = 0.085016 4.4661e-10 Final line search alpha, max atom move = 1 4.4661e-10 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0355 | 6.0355 | 6.0355 | 0.0 | 96.37 Neigh | 0.033929 | 0.033929 | 0.033929 | 0.0 | 0.54 Comm | 0.049472 | 0.049472 | 0.049472 | 0.0 | 0.79 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.02 Other | | 0.1424 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166734 -19.187673 -19.187673 -7.9118582 1.9609923 -0.40151077 -25.295056 -19.187673 0 1166800 -19.188085 -19.188085 -0.13041154 -0.13490305 -0.26135711 0.005025549 -19.188085 0 1166900 -19.188101 -19.188101 -0.091007706 -0.78467166 0.085038418 0.42661012 -19.188101 0 1167000 -19.188103 -19.188103 -0.16131128 -0.079532261 -0.27088676 -0.13351482 -19.188103 0 1167100 -19.188105 -19.188105 -0.092141426 -0.10075925 -0.068273028 -0.107392 -19.188105 0 1167200 -19.188105 -19.188105 -0.10484962 -0.093927505 -0.075898651 -0.1447227 -19.188105 0 1167300 -19.188105 -19.188105 -0.087413387 -0.072458328 -0.074100309 -0.11568152 -19.188105 0 1167400 -19.188105 -19.188105 -0.031404058 -0.059900865 0.031596991 -0.065908301 -19.188105 0 1167500 -19.188105 -19.188105 0.0061747258 0.0068708212 0.016382323 -0.0047289666 -19.188105 0 1167600 -19.188105 -19.188105 -0.0014995324 -0.012022532 -0.00099077121 0.0085147061 -19.188105 0 1167700 -19.188106 -19.188106 0.0022717123 0.0016684699 0.010903802 -0.0057571349 -19.188106 0 1167800 -19.188106 -19.188106 -1.7859738e-05 0.00050259933 0.00073400246 -0.001290181 -19.188106 0 1167900 -19.188106 -19.188106 0.0011522387 0.00067695054 0.0017126876 0.0010670781 -19.188106 0 1168000 -19.188106 -19.188106 -0.001551837 -0.00085308413 -0.0022621158 -0.001540311 -19.188106 0 1168100 -19.188106 -19.188106 0.00024587378 0.00014108988 0.00032981593 0.00026671555 -19.188106 0 1168142 -19.188106 -19.188106 6.8208611e-08 -1.6668763e-06 1.3371756e-06 5.3432659e-07 -19.188106 0 Loop time of 8.80138 on 1 procs for 1408 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1876726849 -19.1881055035 -19.1881055035 Force two-norm initial, final = 0.108651 3.8307e-07 Force max component initial, final = 0.106742 8.4209e-08 Final line search alpha, max atom move = 0.5 4.21045e-08 Iterations, force evaluations = 1408 2814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.483 | 8.483 | 8.483 | 0.0 | 96.38 Neigh | 0.047123 | 0.047123 | 0.047123 | 0.0 | 0.54 Comm | 0.069992 | 0.069992 | 0.069992 | 0.0 | 0.80 Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.00 Modify | 0.0014937 | 0.0014937 | 0.0014937 | 0.0 | 0.02 Other | | 0.1994 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168142 -19.195591 -19.195591 -9.6413909 1.9595034 -0.38175337 -30.501923 -19.195591 0 1168200 -19.196186 -19.196186 -0.27939873 -0.60150034 -1.2282332 0.99153738 -19.196186 0 1168300 -19.196219 -19.196219 -0.27587384 0.88386141 -0.39942189 -1.312061 -19.196219 0 1168400 -19.19623 -19.19623 -0.027730295 0.5549632 -0.46661115 -0.17154293 -19.19623 0 1168500 -19.196231 -19.196231 0.07220227 0.048377443 0.087170042 0.081059324 -19.196231 0 1168600 -19.196232 -19.196232 0.0041128673 0.016553076 0.024167632 -0.028382106 -19.196232 0 1168700 -19.196232 -19.196232 -0.011188774 -0.016792388 -0.0053256129 -0.011448321 -19.196232 0 1168800 -19.196232 -19.196232 9.8988705e-05 -7.5571989e-05 0.00019427488 0.00017826322 -19.196232 0 1168848 -19.196232 -19.196232 -1.3933739e-08 -2.8643282e-06 3.37692e-06 -5.5439301e-07 -19.196232 0 Loop time of 4.53672 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1955907232 -19.1962319043 -19.1962319043 Force two-norm initial, final = 0.130867 1.01329e-07 Force max component initial, final = 0.128672 2.4114e-08 Final line search alpha, max atom move = 0.5 1.2057e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3132 | 4.3132 | 4.3132 | 0.0 | 95.07 Neigh | 0.079245 | 0.079245 | 0.079245 | 0.0 | 1.75 Comm | 0.039958 | 0.039958 | 0.039958 | 0.0 | 0.88 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.02 Other | | 0.1033 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168848 -19.205092 -19.205092 -11.269361 1.925423 -0.33933641 -35.394171 -19.205092 0 1168900 -19.205942 -19.205942 1.1581885 -1.546046 3.1464758 1.8741356 -19.205942 0 1169000 -19.205972 -19.205972 0.46718051 0.8233148 0.22488233 0.3533444 -19.205972 0 1169100 -19.205974 -19.205974 0.084595124 0.11259738 0.077031952 0.06415604 -19.205974 0 1169200 -19.205974 -19.205974 -0.018616067 -0.139481 0.13258716 -0.048954358 -19.205974 0 1169300 -19.205975 -19.205975 -0.010932134 -0.01935523 -0.01587219 0.0024310162 -19.205975 0 1169400 -19.205975 -19.205975 -0.0018183924 -0.004317626 -0.0064129328 0.0052753815 -19.205975 0 1169457 -19.205975 -19.205975 0.0007582315 -0.00049764647 -0.0001869278 0.0029592688 -19.205975 0 Loop time of 3.82982 on 1 procs for 609 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2050924049 -19.2059746643 -19.2059746643 Force two-norm initial, final = 0.15175 1.33644e-05 Force max component initial, final = 0.149251 1.24788e-05 Final line search alpha, max atom move = 1 1.24788e-05 Iterations, force evaluations = 609 1217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6731 | 3.6731 | 3.6731 | 0.0 | 95.91 Neigh | 0.03578 | 0.03578 | 0.03578 | 0.0 | 0.93 Comm | 0.032043 | 0.032043 | 0.032043 | 0.0 | 0.84 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.00 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.02 Other | | 0.08812 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169457 -19.216189 -19.216189 -12.927915 1.483297 -0.34369424 -39.923348 -19.216189 0 1169500 -19.217263 -19.217263 0.23988199 -0.031420749 0.52789917 0.22316757 -19.217263 0 1169600 -19.217331 -19.217331 -0.15756981 -0.34451026 0.023982161 -0.15218133 -19.217331 0 1169700 -19.217333 -19.217333 -0.22306877 0.29210805 -0.26733747 -0.6939769 -19.217333 0 1169800 -19.217336 -19.217336 0.23211238 1.0722259 -0.14400144 -0.23188729 -19.217336 0 1169900 -19.217337 -19.217337 -0.0079778596 -0.024928525 0.0068452968 -0.0058503506 -19.217337 0 1170000 -19.217337 -19.217337 -0.016016798 -0.0085290021 -0.03117844 -0.00834295 -19.217337 0 1170100 -19.217337 -19.217337 0.010782312 0.022591333 0.00088813738 0.0088674655 -19.217337 0 1170200 -19.217337 -19.217337 0.0055348259 0.0037377725 0.004428147 0.0084385582 -19.217337 0 1170300 -19.217337 -19.217337 -0.0010144388 -0.001419693 -0.0016583244 3.4700953e-05 -19.217337 0 1170400 -19.217337 -19.217337 -0.0028158981 -0.0065136639 0.0016279298 -0.0035619601 -19.217337 0 1170500 -19.217337 -19.217337 -1.4111287e-05 -1.9448746e-05 -1.4723947e-05 -8.1611678e-06 -19.217337 0 1170600 -19.217337 -19.217337 2.2234822e-06 3.2149808e-06 -3.5154148e-07 3.8070074e-06 -19.217337 0 1170685 -19.217337 -19.217337 -1.5457972e-09 -6.1742761e-09 3.5651376e-09 -2.0282531e-09 -19.217337 0 Loop time of 7.80559 on 1 procs for 1228 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2161887709 -19.217336961 -19.217336961 Force two-norm initial, final = 0.171013 4.04912e-11 Force max component initial, final = 0.168273 2.60087e-11 Final line search alpha, max atom move = 0.5 1.30043e-11 Iterations, force evaluations = 1228 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4996 | 7.4996 | 7.4996 | 0.0 | 96.08 Neigh | 0.060556 | 0.060556 | 0.060556 | 0.0 | 0.78 Comm | 0.063944 | 0.063944 | 0.063944 | 0.0 | 0.82 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0013483 | 0.0013483 | 0.0013483 | 0.0 | 0.02 Other | | 0.1798 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 64 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170685 -19.228815 -19.228815 -14.412369 1.0134799 -0.38162692 -43.86896 -19.228815 0 1170700 -19.229957 -19.229957 2.7373651 -6.4868456 12.311819 2.3871221 -19.229957 0 1170800 -19.230214 -19.230214 0.10014171 0.47860652 0.528677 -0.70685839 -19.230214 0 1170900 -19.230226 -19.230226 0.027836566 0.096119418 -0.11049669 0.09788697 -19.230226 0 1171000 -19.230227 -19.230227 0.0074875398 -0.10776488 0.12486794 0.0053595508 -19.230227 0 1171100 -19.230227 -19.230227 -0.0016729069 0.022758594 -0.024954894 -0.0028224212 -19.230227 0 1171200 -19.230227 -19.230227 0.00052561767 -0.0015829369 -0.00058566711 0.0037454571 -19.230227 0 1171300 -19.230227 -19.230227 -9.6822547e-05 -5.0774358e-05 -0.00012511798 -0.0001145753 -19.230227 0 1171307 -19.230227 -19.230227 -0.00011229918 -0.00015392485 -6.0018714e-05 -0.00012295397 -19.230227 0 Loop time of 3.98134 on 1 procs for 622 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2288150476 -19.230226965 -19.230226965 Force two-norm initial, final = 0.18779 1.02161e-06 Force max component initial, final = 0.184808 6.48017e-07 Final line search alpha, max atom move = 1 6.48017e-07 Iterations, force evaluations = 622 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7939 | 3.7939 | 3.7939 | 0.0 | 95.29 Neigh | 0.061552 | 0.061552 | 0.061552 | 0.0 | 1.55 Comm | 0.034662 | 0.034662 | 0.034662 | 0.0 | 0.87 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.02 Other | | 0.09033 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171307 -19.242703 -19.242703 -15.488696 -0.047485496 0.080378281 -46.49898 -19.242703 0 1171400 -19.244296 -19.244296 -0.053478397 -0.11134802 -0.071318132 0.022230966 -19.244296 0 1171500 -19.244313 -19.244313 -0.0060054579 -0.028271653 0.035813878 -0.025558599 -19.244313 0 1171600 -19.244313 -19.244313 -0.01759653 0.013703261 -0.080485772 0.01399292 -19.244313 0 1171700 -19.244313 -19.244313 0.021068124 0.022516395 0.018352181 0.022335797 -19.244313 0 1171800 -19.244313 -19.244313 -0.00072886088 0.00054080378 -0.001440178 -0.0012872084 -19.244313 0 1171900 -19.244313 -19.244313 -5.668981e-05 -7.3349113e-06 -3.6034213e-05 -0.00012670031 -19.244313 0 1172000 -19.244313 -19.244313 -6.0005683e-06 -1.7068971e-06 1.1667303e-06 -1.7461538e-05 -19.244313 0 1172013 -19.244313 -19.244313 -1.0822357e-08 -9.158016e-08 5.8123425e-08 9.8966548e-10 -19.244313 0 Loop time of 4.4521 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2427029194 -19.2443129585 -19.2443129585 Force two-norm initial, final = 0.198951 4.43127e-08 Force max component initial, final = 0.195778 9.57593e-09 Final line search alpha, max atom move = 0.5 4.78796e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2467 | 4.2467 | 4.2467 | 0.0 | 95.39 Neigh | 0.065737 | 0.065737 | 0.065737 | 0.0 | 1.48 Comm | 0.038153 | 0.038153 | 0.038153 | 0.0 | 0.86 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.02 Other | | 0.1005 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 69 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172013 -19.25724 -19.25724 -15.730933 -1.5234078 0.73292436 -46.402317 -19.25724 0 1172100 -19.258873 -19.258873 1.366946 -0.19260472 3.6912979 0.6021449 -19.258873 0 1172200 -19.258893 -19.258893 -0.074802764 -0.027236439 -0.36004469 0.16287284 -19.258893 0 1172300 -19.258894 -19.258894 0.031170288 -0.0040007845 -0.051451878 0.14896353 -19.258894 0 1172400 -19.258894 -19.258894 -0.00052051842 0.0033653861 -0.00050078079 -0.0044261606 -19.258894 0 1172500 -19.258894 -19.258894 -3.6135652e-05 0.00053372946 -0.00028986656 -0.00035226986 -19.258894 0 1172600 -19.258894 -19.258894 1.8337108e-05 7.9371036e-05 -9.1261338e-06 -1.5233579e-05 -19.258894 0 1172700 -19.258894 -19.258894 5.7335987e-06 2.3375505e-05 2.3212558e-06 -8.4959645e-06 -19.258894 0 1172724 -19.258894 -19.258894 -5.1668488e-08 6.0107094e-06 -1.7512964e-06 -4.4144185e-06 -19.258894 0 Loop time of 4.54458 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2572396766 -19.2588936232 -19.2588936232 Force two-norm initial, final = 0.198701 4.88102e-08 Force max component initial, final = 0.195257 2.52752e-08 Final line search alpha, max atom move = 0.5 1.26376e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3472 | 4.3472 | 4.3472 | 0.0 | 95.66 Neigh | 0.056243 | 0.056243 | 0.056243 | 0.0 | 1.24 Comm | 0.037894 | 0.037894 | 0.037894 | 0.0 | 0.83 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.02 Other | | 0.1023 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172724 -19.271329 -19.271329 -15.147704 -3.5742311 1.6515857 -43.520465 -19.271329 0 1172800 -19.272752 -19.272752 -2.0542269 -1.0991815 -2.1283111 -2.9351881 -19.272752 0 1172900 -19.272793 -19.272793 0.044411545 0.026034151 0.029740031 0.077460452 -19.272793 0 1173000 -19.272793 -19.272793 -0.013453611 -0.13862042 0.11173253 -0.013472938 -19.272793 0 1173100 -19.272793 -19.272793 0.0039113294 0.0066494269 0.0038425498 0.0012420115 -19.272793 0 1173200 -19.272793 -19.272793 -0.0014104208 -0.0009552301 -0.0030275248 -0.00024850739 -19.272793 0 1173300 -19.272793 -19.272793 0.0018190135 0.00098180108 0.0040624244 0.00041281502 -19.272793 0 1173400 -19.272793 -19.272793 7.569536e-05 0.00011294763 6.2242105e-05 5.1896343e-05 -19.272793 0 1173500 -19.272793 -19.272793 3.2642839e-05 0.00013960772 -9.3493676e-05 5.1814473e-05 -19.272793 0 1173506 -19.272793 -19.272793 -5.7069421e-05 -0.0001167418 -1.0673912e-05 -4.3792554e-05 -19.272793 0 Loop time of 4.94348 on 1 procs for 782 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2713292474 -19.2727934696 -19.2727934696 Force two-norm initial, final = 0.186948 5.34191e-07 Force max component initial, final = 0.183027 4.90658e-07 Final line search alpha, max atom move = 1 4.90658e-07 Iterations, force evaluations = 782 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7372 | 4.7372 | 4.7372 | 0.0 | 95.83 Neigh | 0.052653 | 0.052653 | 0.052653 | 0.0 | 1.07 Comm | 0.041007 | 0.041007 | 0.041007 | 0.0 | 0.83 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.02 Other | | 0.1116 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173506 -19.283359 -19.283359 -12.707331 -5.5882619 3.3803102 -35.914043 -19.283359 0 1173600 -19.284316 -19.284316 0.32464504 -0.077905757 1.2052344 -0.1533935 -19.284316 0 1173700 -19.28435 -19.28435 0.12122809 0.33138315 0.15744727 -0.12514616 -19.28435 0 1173800 -19.284352 -19.284352 0.034817193 0.013509826 -0.059251228 0.15019298 -19.284352 0 1173900 -19.284352 -19.284352 0.0019998093 0.0018770247 0.001737861 0.0023845423 -19.284352 0 1173906 -19.284352 -19.284352 0.000104987 -5.3247731e-05 -0.00014802076 0.00051622949 -19.284352 0 Loop time of 2.64941 on 1 procs for 400 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2833585655 -19.284352399 -19.284352399 Force two-norm initial, final = 0.156097 4.37441e-06 Force max component initial, final = 0.150959 2.17009e-06 Final line search alpha, max atom move = 1 2.17009e-06 Iterations, force evaluations = 400 799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4634 | 2.4634 | 2.4634 | 0.0 | 92.98 Neigh | 0.10093 | 0.10093 | 0.10093 | 0.0 | 3.81 Comm | 0.02632 | 0.02632 | 0.02632 | 0.0 | 0.99 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.00 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.02 Other | | 0.05823 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 Neighbor list builds = 108 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173906 -19.291385 -19.291385 -8.371346 -7.4567505 5.5005375 -23.157825 -19.291385 0 1174000 -19.291795 -19.291795 -0.095674116 -0.20233946 -0.14218453 0.057501639 -19.291795 0 1174100 -19.291796 -19.291796 -0.0073169113 -0.014468291 0.038878321 -0.046360764 -19.291796 0 1174200 -19.291796 -19.291796 0.037699915 0.020001664 -0.019448227 0.11254631 -19.291796 0 1174300 -19.291796 -19.291796 0.0012476196 -0.0047178869 0.010121109 -0.0016603635 -19.291796 0 1174400 -19.291796 -19.291796 0.0029880092 0.00011766503 0.0030129534 0.0058334091 -19.291796 0 1174500 -19.291796 -19.291796 -0.0016787025 -0.0014649829 -0.0027575906 -0.00081353409 -19.291796 0 1174600 -19.291796 -19.291796 0.00098715087 -0.0010844263 0.0045190191 -0.00047314016 -19.291796 0 1174650 -19.291796 -19.291796 -0.00069333373 -0.00067791873 -0.00053152187 -0.00087056058 -19.291796 0 Loop time of 4.72165 on 1 procs for 744 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.291385297 -19.2917959196 -19.2917959196 Force two-norm initial, final = 0.106482 5.4108e-06 Force max component initial, final = 0.0973003 3.658e-06 Final line search alpha, max atom move = 1 3.658e-06 Iterations, force evaluations = 744 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5447 | 4.5447 | 4.5447 | 0.0 | 96.25 Neigh | 0.029285 | 0.029285 | 0.029285 | 0.0 | 0.62 Comm | 0.038098 | 0.038098 | 0.038098 | 0.0 | 0.81 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.02 Other | | 0.1086 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174650 -19.294082 -19.294082 -2.7977833 -9.063847 7.8852066 -7.2147095 -19.294082 0 1174700 -19.294123 -19.294123 0.61105391 0.82830371 0.20860496 0.79625307 -19.294123 0 1174800 -19.294125 -19.294125 -0.30729589 -0.36900015 -0.33267281 -0.22021472 -19.294125 0 1174900 -19.294126 -19.294126 0.2207538 0.22849739 0.24952455 0.18423947 -19.294126 0 1175000 -19.294126 -19.294126 -0.045951802 -0.060445229 -0.020780901 -0.056629277 -19.294126 0 1175100 -19.294126 -19.294126 -0.00053778775 -0.0062461752 -0.0012836778 0.0059164898 -19.294126 0 1175200 -19.294126 -19.294126 -0.00032303147 -0.00020672195 -0.00088377445 0.000121402 -19.294126 0 1175300 -19.294126 -19.294126 -8.0878085e-05 -4.0289185e-05 -6.666879e-05 -0.00013567628 -19.294126 0 1175356 -19.294126 -19.294126 -4.992668e-08 -3.1072134e-08 -8.2002079e-08 -3.6705828e-08 -19.294126 0 Loop time of 4.43683 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2940819579 -19.294126042 -19.294126042 Force two-norm initial, final = 0.0591628 1.73096e-08 Force max component initial, final = 0.0380731 3.42676e-09 Final line search alpha, max atom move = 0.5 1.71338e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2942 | 4.2942 | 4.2942 | 0.0 | 96.78 Neigh | 0.0054991 | 0.0054991 | 0.0054991 | 0.0 | 0.12 Comm | 0.034585 | 0.034585 | 0.034585 | 0.0 | 0.78 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.02 Other | | 0.1016 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175356 -19.291622 -19.291622 2.4729711 -9.7358315 9.2490523 7.9056926 -19.291622 0 1175400 -19.291677 -19.291677 -0.55743692 -1.4594997 0.45740866 -0.67021971 -19.291677 0 1175500 -19.291679 -19.291679 0.010714582 0.0061676668 0.020522022 0.005454057 -19.291679 0 1175600 -19.291679 -19.291679 -0.0031614239 -0.0024253374 -0.0033601838 -0.0036987505 -19.291679 0 1175700 -19.291679 -19.291679 8.0491541e-05 0.00021764633 1.4523933e-06 2.2375901e-05 -19.291679 0 1175716 -19.291679 -19.291679 1.814963e-07 -1.7821524e-05 1.9455557e-05 -1.089544e-06 -19.291679 0 Loop time of 2.26313 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2916223508 -19.2916787757 -19.2916787757 Force two-norm initial, final = 0.0658154 4.11544e-07 Force max component initial, final = 0.0408925 9.44133e-08 Final line search alpha, max atom move = 0.5 4.72067e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1847 | 2.1847 | 2.1847 | 0.0 | 96.53 Neigh | 0.0078628 | 0.0078628 | 0.0078628 | 0.0 | 0.35 Comm | 0.017857 | 0.017857 | 0.017857 | 0.0 | 0.79 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.00 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.02 Other | | 0.0522 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175716 -19.285564 -19.285564 7.0712761 -9.001293 9.9710392 20.244082 -19.285564 0 1175800 -19.285837 -19.285837 -0.22623514 -0.086086106 -0.79358524 0.20096593 -19.285837 0 1175900 -19.285847 -19.285847 -0.055915864 -0.041283081 -0.032131507 -0.094333004 -19.285847 0 1176000 -19.285847 -19.285847 -0.013707315 0.007750878 -0.011505553 -0.03736727 -19.285847 0 1176100 -19.285847 -19.285847 0.014529786 0.027698817 0.025399863 -0.0095093233 -19.285847 0 1176200 -19.285847 -19.285847 0.0041180622 -0.0037683982 -0.0042175065 0.020340091 -19.285847 0 1176300 -19.285847 -19.285847 0.01391813 0.012986157 0.008418173 0.02035006 -19.285847 0 1176400 -19.285847 -19.285847 0.00094306676 0.0014351064 0.001283319 0.00011077489 -19.285847 0 1176500 -19.285847 -19.285847 0.00041897802 0.00020357546 0.00041629342 0.00063706519 -19.285847 0 1176600 -19.285847 -19.285847 1.828406e-06 4.9359375e-06 4.0325512e-06 -3.4832706e-06 -19.285847 0 1176700 -19.285847 -19.285847 1.4111712e-06 1.7435088e-06 2.6143505e-06 -1.2434557e-07 -19.285847 0 1176713 -19.285847 -19.285847 3.4085342e-06 3.3610821e-06 2.9397438e-06 3.9247768e-06 -19.285847 0 Loop time of 6.31325 on 1 procs for 997 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2855638601 -19.2858466479 -19.2858466479 Force two-norm initial, final = 0.103391 2.51386e-08 Force max component initial, final = 0.0850353 1.6485e-08 Final line search alpha, max atom move = 1 1.6485e-08 Iterations, force evaluations = 997 1991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0913 | 6.0913 | 6.0913 | 0.0 | 96.48 Neigh | 0.025338 | 0.025338 | 0.025338 | 0.0 | 0.40 Comm | 0.050345 | 0.050345 | 0.050345 | 0.0 | 0.80 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.0011415 | 0.0011415 | 0.0011415 | 0.0 | 0.02 Other | | 0.1448 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176713 -19.277866 -19.277866 9.4658146 -8.0223017 9.5734281 26.846317 -19.277866 0 1176800 -19.278326 -19.278326 0.17794512 0.88540715 -0.17103188 -0.18053992 -19.278326 0 1176900 -19.278333 -19.278333 -0.10182334 -0.11350799 -0.14836629 -0.043595742 -19.278333 0 1177000 -19.278333 -19.278333 -0.10522703 -0.089957959 -0.12059476 -0.10512838 -19.278333 0 1177100 -19.278333 -19.278333 0.015281181 0.029839166 0.012433301 0.0035710757 -19.278333 0 1177200 -19.278333 -19.278333 -0.00012464344 -0.00089242603 -0.0011643334 0.0016828291 -19.278333 0 1177300 -19.278333 -19.278333 0.00012539926 0.0031752837 0.0024764392 -0.0052755251 -19.278333 0 1177400 -19.278333 -19.278333 0.00064662982 0.00053112872 -0.0027126145 0.0041213752 -19.278333 0 1177500 -19.278333 -19.278333 8.0391675e-05 0.0002041358 0.00028582909 -0.00024878986 -19.278333 0 1177551 -19.278333 -19.278333 8.6412892e-06 2.1896483e-05 3.0914074e-05 -2.6886689e-05 -19.278333 0 Loop time of 5.34368 on 1 procs for 838 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2778663443 -19.2783334963 -19.2783334963 Force two-norm initial, final = 0.126266 2.71007e-07 Force max component initial, final = 0.11279 1.299e-07 Final line search alpha, max atom move = 1 1.299e-07 Iterations, force evaluations = 838 1673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1418 | 5.1418 | 5.1418 | 0.0 | 96.22 Neigh | 0.03543 | 0.03543 | 0.03543 | 0.0 | 0.66 Comm | 0.043169 | 0.043169 | 0.043169 | 0.0 | 0.81 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.02 Other | | 0.1221 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177551 -19.270015 -19.270015 10.015164 -6.7998419 8.5377812 28.307553 -19.270015 0 1177600 -19.270496 -19.270496 -0.22965445 -0.71918148 0.75411571 -0.7238976 -19.270496 0 1177700 -19.270522 -19.270522 0.028715303 0.038141658 0.037779001 0.01022525 -19.270522 0 1177800 -19.270522 -19.270522 0.0017957092 -0.00052476929 -0.0028367848 0.0087486816 -19.270522 0 1177900 -19.270522 -19.270522 0.00050530976 0.00041164598 0.00054381629 0.00056046702 -19.270522 0 1178000 -19.270522 -19.270522 4.931324e-05 0.00021404796 0.00014665621 -0.00021276445 -19.270522 0 1178100 -19.270522 -19.270522 -2.0216792e-05 -4.2673238e-07 -1.1507606e-05 -4.8716036e-05 -19.270522 0 1178138 -19.270522 -19.270522 6.004411e-05 0.00011746169 0.00012484388 -6.2173238e-05 -19.270522 0 Loop time of 3.68332 on 1 procs for 587 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2700154729 -19.2705223262 -19.2705223262 Force two-norm initial, final = 0.129486 7.71424e-07 Force max component initial, final = 0.118961 5.24758e-07 Final line search alpha, max atom move = 1 5.24758e-07 Iterations, force evaluations = 587 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5274 | 3.5274 | 3.5274 | 0.0 | 95.77 Neigh | 0.041008 | 0.041008 | 0.041008 | 0.0 | 1.11 Comm | 0.030678 | 0.030678 | 0.030678 | 0.0 | 0.83 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.00 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.02 Other | | 0.08339 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178138 -19.262895 -19.262895 9.1840664 -5.6461323 7.2609259 25.937406 -19.262895 0 1178200 -19.263311 -19.263311 0.87736626 -0.1006485 -1.1635825 3.8963298 -19.263311 0 1178300 -19.263324 -19.263324 0.00022270422 0.0054340505 -0.016736155 0.011970217 -19.263324 0 1178400 -19.263325 -19.263325 -0.0019628521 -0.0046245295 -0.004968252 0.0037042252 -19.263325 0 1178500 -19.263325 -19.263325 -0.0038242517 -0.013952602 0.007804866 -0.0053250194 -19.263325 0 1178600 -19.263325 -19.263325 0.002534066 0.0044115205 0.0032070811 -1.6403627e-05 -19.263325 0 1178700 -19.263325 -19.263325 0.001178262 -5.809841e-06 0.0025899118 0.0009506841 -19.263325 0 1178800 -19.263325 -19.263325 0.00078287714 0.00042726384 0.00054272993 0.0013786377 -19.263325 0 1178900 -19.263325 -19.263325 -0.002096042 -0.0022677967 -0.003043127 -0.00097720245 -19.263325 0 1179000 -19.263325 -19.263325 6.4670185e-06 8.3859804e-06 4.788504e-06 6.2265712e-06 -19.263325 0 1179100 -19.263325 -19.263325 -3.6468348e-08 -4.5625011e-08 -1.540274e-07 9.0247364e-08 -19.263325 0 1179200 -19.263325 -19.263325 -3.3756168e-11 -7.7638506e-10 -5.2113917e-10 1.1962557e-09 -19.263325 0 1179208 -19.263325 -19.263325 -7.2210159e-10 -4.2384503e-10 -1.0921251e-09 -6.5033466e-10 -19.263325 0 Loop time of 6.74292 on 1 procs for 1070 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2628950355 -19.2633247069 -19.2633247069 Force two-norm initial, final = 0.117538 9.14358e-12 Force max component initial, final = 0.109032 4.59189e-12 Final line search alpha, max atom move = 0.5 2.29594e-12 Iterations, force evaluations = 1070 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5001 | 6.5001 | 6.5001 | 0.0 | 96.40 Neigh | 0.036589 | 0.036589 | 0.036589 | 0.0 | 0.54 Comm | 0.052902 | 0.052902 | 0.052902 | 0.0 | 0.78 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0012026 | 0.0012026 | 0.0012026 | 0.0 | 0.02 Other | | 0.1518 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179208 -19.256967 -19.256967 7.8082019 -4.3833033 5.7980758 22.009833 -19.256967 0 1179300 -19.257261 -19.257261 0.11075015 0.10343085 -0.025693756 0.25451335 -19.257261 0 1179400 -19.257274 -19.257274 -0.08105818 -0.085834002 0.051843993 -0.20918453 -19.257274 0 1179500 -19.257274 -19.257274 0.00773249 -0.0077824454 0.015495144 0.015484772 -19.257274 0 1179600 -19.257274 -19.257274 0.0010212867 -0.002050587 0.0062060468 -0.0010915997 -19.257274 0 1179700 -19.257274 -19.257274 0.00054384657 -0.00096836566 0.00078645788 0.0018134475 -19.257274 0 1179800 -19.257274 -19.257274 -0.0002432765 0.00059919964 -0.00029088003 -0.0010381491 -19.257274 0 1179900 -19.257274 -19.257274 0.00030682929 -0.0003793508 0.00016675639 0.0011330823 -19.257274 0 1180000 -19.257274 -19.257274 -8.5211501e-05 -3.7635711e-05 -4.2850873e-05 -0.00017514792 -19.257274 0 1180100 -19.257274 -19.257274 -1.849335e-06 -2.0225314e-06 -1.9836354e-06 -1.5418382e-06 -19.257274 0 1180200 -19.257274 -19.257274 -2.028469e-08 -6.9177392e-08 -5.9497303e-08 6.7820625e-08 -19.257274 0 1180300 -19.257274 -19.257274 1.6210869e-08 8.2452541e-09 1.8142502e-08 2.2244849e-08 -19.257274 0 1180400 -19.257274 -19.257274 2.0509694e-08 2.3084539e-08 2.031165e-08 1.8132893e-08 -19.257274 0 1180412 -19.257274 -19.257274 -1.0784568e-08 -8.7183324e-09 -1.2250282e-08 -1.1385089e-08 -19.257274 0 Loop time of 7.47997 on 1 procs for 1204 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2569671291 -19.2572739786 -19.2572739786 Force two-norm initial, final = 0.0990037 8.08113e-11 Force max component initial, final = 0.0925465 5.152e-11 Final line search alpha, max atom move = 1 5.152e-11 Iterations, force evaluations = 1204 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2259 | 7.2259 | 7.2259 | 0.0 | 96.60 Neigh | 0.023841 | 0.023841 | 0.023841 | 0.0 | 0.32 Comm | 0.058207 | 0.058207 | 0.058207 | 0.0 | 0.78 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.00 Modify | 0.0013227 | 0.0013227 | 0.0013227 | 0.0 | 0.02 Other | | 0.1704 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43586 ave 43586 max 43586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43586 Ave neighs/atom = 375.741 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180412 -19.252495 -19.252495 5.9170857 -3.1632248 4.2431297 16.671352 -19.252495 0 1180500 -19.252673 -19.252673 -0.057916543 -0.054720343 -0.045915884 -0.073113403 -19.252673 0 1180600 -19.252673 -19.252673 -0.0059476561 -0.0010802809 -0.0030809466 -0.013681741 -19.252673 0 1180700 -19.252673 -19.252673 0.005448919 0.0037177424 0.01075871 0.0018703046 -19.252673 0 1180800 -19.252673 -19.252673 0.0010617941 -0.00046126158 0.0025189941 0.0011276497 -19.252673 0 1180900 -19.252673 -19.252673 6.8745264e-05 8.318095e-05 8.042591e-05 4.2628931e-05 -19.252673 0 1181000 -19.252673 -19.252673 9.6150117e-05 0.0001783238 0.00022451173 -0.00011438518 -19.252673 0 1181100 -19.252673 -19.252673 -3.0611038e-07 7.960617e-07 -4.1572486e-07 -1.298668e-06 -19.252673 0 1181200 -19.252673 -19.252673 -7.0662953e-09 6.7400229e-08 -1.8118283e-07 9.2583715e-08 -19.252673 0 1181300 -19.252673 -19.252673 8.1435185e-08 7.6938473e-08 6.4141197e-08 1.0322589e-07 -19.252673 0 1181400 -19.252673 -19.252673 2.2325023e-09 1.3432048e-09 6.2313157e-09 -8.770135e-10 -19.252673 0 1181485 -19.252673 -19.252673 -2.4516814e-11 -6.0872122e-11 -3.9276506e-11 2.6598186e-11 -19.252673 0 Loop time of 6.74232 on 1 procs for 1073 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2524951736 -19.2526731729 -19.2526731729 Force two-norm initial, final = 0.074732 6.14756e-13 Force max component initial, final = 0.0701159 2.56072e-13 Final line search alpha, max atom move = 0.5 1.28036e-13 Iterations, force evaluations = 1073 2141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5212 | 6.5212 | 6.5212 | 0.0 | 96.72 Neigh | 0.013273 | 0.013273 | 0.013273 | 0.0 | 0.20 Comm | 0.052249 | 0.052249 | 0.052249 | 0.0 | 0.77 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.001184 | 0.001184 | 0.001184 | 0.0 | 0.02 Other | | 0.1542 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43698 ave 43698 max 43698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43698 Ave neighs/atom = 376.707 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181485 -19.249576 -19.249576 3.7776267 -2.1419194 2.613664 10.861135 -19.249576 0 1181500 -19.249637 -19.249637 -0.51869147 -1.2662345 -1.2597045 0.96986464 -19.249637 0 1181600 -19.249652 -19.249652 -0.038386951 -0.058170381 0.046545835 -0.10353631 -19.249652 0 1181700 -19.249653 -19.249653 -0.014378171 -0.0096388555 -0.0021979367 -0.031297721 -19.249653 0 1181800 -19.249653 -19.249653 0.005188662 -0.0089058627 0.0029980455 0.021473803 -19.249653 0 1181900 -19.249653 -19.249653 0.00065470154 0.00057667824 0.00063916695 0.00074825942 -19.249653 0 1181902 -19.249653 -19.249653 -0.0020751913 -0.0021232528 -0.0022433317 -0.0018589894 -19.249653 0 Loop time of 2.63956 on 1 procs for 417 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2495759841 -19.2496525641 -19.2496525641 Force two-norm initial, final = 0.0486068 1.5277e-05 Force max component initial, final = 0.0456878 9.43766e-06 Final line search alpha, max atom move = 1 9.43766e-06 Iterations, force evaluations = 417 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5405 | 2.5405 | 2.5405 | 0.0 | 96.25 Neigh | 0.017382 | 0.017382 | 0.017382 | 0.0 | 0.66 Comm | 0.021209 | 0.021209 | 0.021209 | 0.0 | 0.80 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.02 Other | | 0.0599 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43682 ave 43682 max 43682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43682 Ave neighs/atom = 376.569 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181902 -19.248272 -19.248272 1.6840103 -1.0287911 1.1701133 4.9107087 -19.248272 0 1182000 -19.248287 -19.248287 0.11146735 0.17000529 -0.05681232 0.22120908 -19.248287 0 1182100 -19.248288 -19.248288 0.078228968 -0.015760064 0.020738638 0.22970833 -19.248288 0 1182200 -19.248288 -19.248288 0.050992447 0.047617234 0.018729619 0.086630487 -19.248288 0 1182300 -19.248288 -19.248288 -0.0040283954 0.0033857391 -0.0073969225 -0.0080740029 -19.248288 0 1182400 -19.248288 -19.248288 0.0014074365 0.00058175265 0.0021583315 0.0014822252 -19.248288 0 1182500 -19.248288 -19.248288 -7.3734486e-06 6.9488112e-05 -0.00013459615 4.2987694e-05 -19.248288 0 1182600 -19.248288 -19.248288 -1.0090708e-05 -1.437911e-05 -5.4878465e-06 -1.0405168e-05 -19.248288 0 1182646 -19.248288 -19.248288 1.9361763e-06 -8.9526036e-06 1.5649697e-05 -8.8856458e-07 -19.248288 0 Loop time of 4.70453 on 1 procs for 744 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2482719409 -19.2482878744 -19.2482878744 Force two-norm initial, final = 0.0220171 7.98486e-08 Force max component initial, final = 0.0206595 6.58421e-08 Final line search alpha, max atom move = 1 6.58421e-08 Iterations, force evaluations = 744 1485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5504 | 4.5504 | 4.5504 | 0.0 | 96.72 Neigh | 0.0089679 | 0.0089679 | 0.0089679 | 0.0 | 0.19 Comm | 0.036414 | 0.036414 | 0.036414 | 0.0 | 0.77 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.00 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.02 Other | | 0.1077 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43674 ave 43674 max 43674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43674 Ave neighs/atom = 376.5 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182646 -19.248583 -19.248583 -0.31140277 0.1971491 -0.18187562 -0.94948179 -19.248583 0 1182700 -19.248584 -19.248584 0.017744213 0.11202689 0.030358307 -0.08915256 -19.248584 0 1182800 -19.248584 -19.248584 -0.0008100386 -0.00074832359 -0.0010028742 -0.00067891805 -19.248584 0 1182900 -19.248584 -19.248584 3.8246507e-06 0.00027264286 0.00056040554 -0.00082157445 -19.248584 0 1183000 -19.248584 -19.248584 -8.9396892e-09 -1.4635137e-08 2.0654397e-09 -1.424937e-08 -19.248584 0 1183098 -19.248584 -19.248584 -3.2483011e-06 3.426501e-07 -3.4625335e-07 -9.7412999e-06 -19.248584 0 Loop time of 2.83157 on 1 procs for 452 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2485833676 -19.2485839917 -19.2485839917 Force two-norm initial, final = 0.00422111 4.17189e-08 Force max component initial, final = 0.00399472 4.09843e-08 Final line search alpha, max atom move = 1 4.09843e-08 Iterations, force evaluations = 452 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.744 | 2.744 | 2.744 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021879 | 0.021879 | 0.021879 | 0.0 | 0.77 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.02 Other | | 0.06509 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43690 ave 43690 max 43690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43690 Ave neighs/atom = 376.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183098 -19.25052 -19.25052 -2.294551 1.2947003 -1.4147505 -6.7636027 -19.25052 0 1183100 -19.250522 -19.250522 -0.59245975 -0.75068053 -0.78105466 -0.24564405 -19.250522 0 1183200 -19.250549 -19.250549 -0.13794513 -0.238133 -0.10457793 -0.071124458 -19.250549 0 1183300 -19.25055 -19.25055 -0.049457749 -0.08049898 -0.028969517 -0.038904751 -19.25055 0 1183400 -19.250551 -19.250551 0.097384678 -0.041675216 0.20915766 0.12467159 -19.250551 0 1183500 -19.250551 -19.250551 0.00064875921 0.00049242334 0.0019699567 -0.00051610242 -19.250551 0 1183600 -19.250551 -19.250551 1.8743496e-05 -1.2409596e-05 -6.7912077e-05 0.00013655216 -19.250551 0 1183648 -19.250551 -19.250551 7.4662444e-05 0.00025539173 0.00026571479 -0.00029711919 -19.250551 0 Loop time of 3.52683 on 1 procs for 550 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2505199156 -19.2505508284 -19.2505508284 Force two-norm initial, final = 0.0300412 2.0303e-06 Force max component initial, final = 0.028456 1.25006e-06 Final line search alpha, max atom move = 1 1.25006e-06 Iterations, force evaluations = 550 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4065 | 3.4065 | 3.4065 | 0.0 | 96.59 Neigh | 0.011052 | 0.011052 | 0.011052 | 0.0 | 0.31 Comm | 0.027683 | 0.027683 | 0.027683 | 0.0 | 0.78 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.00 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.02 Other | | 0.08078 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43714 ave 43714 max 43714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43714 Ave neighs/atom = 376.845 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183648 -19.254059 -19.254059 -4.289603 2.4518492 -3.0534407 -12.267218 -19.254059 0 1183700 -19.254158 -19.254158 -1.1621856 -1.5154175 -0.54668321 -1.4244562 -19.254158 0 1183800 -19.254162 -19.254162 -0.049756209 -0.13229729 -0.0066298391 -0.010341499 -19.254162 0 1183900 -19.254162 -19.254162 0.0048744185 0.041327898 -0.034703498 0.0079988562 -19.254162 0 1184000 -19.254162 -19.254162 -0.00099642938 -0.0045839375 0.0029629978 -0.0013683484 -19.254162 0 1184100 -19.254162 -19.254162 0.010529877 0.017287743 0.019993398 -0.0056915115 -19.254162 0 1184200 -19.254162 -19.254162 0.001581288 0.0040775505 0.011900943 -0.01123463 -19.254162 0 1184300 -19.254162 -19.254162 -0.00065251687 -1.6790628e-05 0.0014684009 -0.0034091609 -19.254162 0 1184400 -19.254162 -19.254162 -0.0016153158 -0.0025285303 -0.0014075282 -0.00090988909 -19.254162 0 1184404 -19.254162 -19.254162 -0.00012928398 -0.00083406422 0.00036760923 7.8603038e-05 -19.254162 0 Loop time of 4.75451 on 1 procs for 756 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2540594163 -19.2541624515 -19.2541624515 Force two-norm initial, final = 0.0550083 4.36065e-06 Force max component initial, final = 0.0516069 3.50821e-06 Final line search alpha, max atom move = 1 3.50821e-06 Iterations, force evaluations = 756 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5874 | 4.5874 | 4.5874 | 0.0 | 96.49 Neigh | 0.020861 | 0.020861 | 0.020861 | 0.0 | 0.44 Comm | 0.03745 | 0.03745 | 0.03745 | 0.0 | 0.79 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.02 Other | | 0.1077 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43682 ave 43682 max 43682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43682 Ave neighs/atom = 376.569 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184404 -19.259112 -19.259112 -6.035033 3.347582 -4.2816404 -17.171041 -19.259112 0 1184500 -19.259314 -19.259314 -0.09472413 -0.33010984 -0.047476101 0.093413547 -19.259314 0 1184600 -19.259316 -19.259316 0.054685239 0.18522053 -0.034281029 0.013116219 -19.259316 0 1184700 -19.259318 -19.259318 0.052144653 0.033279184 -0.0079966775 0.13115145 -19.259318 0 1184800 -19.259319 -19.259319 -0.093371188 0.073448934 -0.19571905 -0.15784344 -19.259319 0 1184900 -19.259319 -19.259319 -0.0043533493 -0.0096100321 0.0086138105 -0.012063826 -19.259319 0 1185000 -19.259319 -19.259319 0.0021380039 -0.0018180383 0.0047431339 0.003488916 -19.259319 0 1185100 -19.259319 -19.259319 0.0057489196 0.0086180974 0.0072709191 0.0013577424 -19.259319 0 1185200 -19.259319 -19.259319 0.00028044819 -0.00029688202 0.0010832747 5.4951937e-05 -19.259319 0 1185300 -19.259319 -19.259319 0.00021868731 0.0003973353 9.4424337e-06 0.00024928419 -19.259319 0 1185400 -19.259319 -19.259319 2.9997652e-05 2.093318e-05 0.00011183935 -4.2779571e-05 -19.259319 0 1185465 -19.259319 -19.259319 4.0407528e-06 4.4192964e-06 3.4979854e-06 4.2049767e-06 -19.259319 0 Loop time of 6.63752 on 1 procs for 1061 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2591117562 -19.2593191862 -19.2593191862 Force two-norm initial, final = 0.0769504 1.00552e-07 Force max component initial, final = 0.0722266 2.61521e-08 Final line search alpha, max atom move = 0.5 1.30761e-08 Iterations, force evaluations = 1061 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.412 | 6.412 | 6.412 | 0.0 | 96.60 Neigh | 0.021221 | 0.021221 | 0.021221 | 0.0 | 0.32 Comm | 0.051875 | 0.051875 | 0.051875 | 0.0 | 0.78 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.0011263 | 0.0011263 | 0.0011263 | 0.0 | 0.02 Other | | 0.151 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43594 ave 43594 max 43594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43594 Ave neighs/atom = 375.81 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185465 -19.265506 -19.265506 -7.5030548 4.3984815 -5.5862546 -21.321391 -19.265506 0 1185500 -19.265804 -19.265804 -0.13824506 -0.66009532 -0.0056020988 0.25096225 -19.265804 0 1185600 -19.265825 -19.265825 0.35698693 0.35142924 0.91578051 -0.19624896 -19.265825 0 1185700 -19.265829 -19.265829 0.12167738 0.17115521 0.30504867 -0.11117175 -19.265829 0 1185800 -19.265831 -19.265831 -0.069762884 -0.3365017 0.0012332432 0.12597981 -19.265831 0 1185900 -19.265833 -19.265833 0.062369194 0.076420992 0.072974847 0.037711744 -19.265833 0 1186000 -19.265833 -19.265833 -0.037632483 -0.027863746 -0.027565199 -0.057468502 -19.265833 0 1186100 -19.265833 -19.265833 0.0066242693 -0.0018755839 -0.0015798994 0.023328291 -19.265833 0 1186200 -19.265833 -19.265833 -0.014176495 -0.020215373 -0.0088381375 -0.013475973 -19.265833 0 1186300 -19.265833 -19.265833 0.0010953739 0.0051002939 -0.00018227737 -0.0016318948 -19.265833 0 1186400 -19.265833 -19.265833 0.0011936283 0.001829039 0.00059115824 0.0011606878 -19.265833 0 1186438 -19.265833 -19.265833 0.00055617474 0.001206838 7.2046861e-05 0.00038963933 -19.265833 0 Loop time of 6.18903 on 1 procs for 973 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2655063158 -19.2658331494 -19.2658331494 Force two-norm initial, final = 0.0960119 5.45109e-06 Force max component initial, final = 0.0896664 5.07368e-06 Final line search alpha, max atom move = 1 5.07368e-06 Iterations, force evaluations = 973 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.969 | 5.969 | 5.969 | 0.0 | 96.44 Neigh | 0.029055 | 0.029055 | 0.029055 | 0.0 | 0.47 Comm | 0.048872 | 0.048872 | 0.048872 | 0.0 | 0.79 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.02 Other | | 0.1408 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43546 ave 43546 max 43546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43546 Ave neighs/atom = 375.397 Neighbor list builds = 33 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186438 -19.272924 -19.272924 -8.6724083 5.2532627 -6.9201018 -24.350386 -19.272924 0 1186500 -19.273342 -19.273342 1.5520393 1.9500505 1.0781864 1.627881 -19.273342 0 1186600 -19.273356 -19.273356 0.016135154 0.039356485 0.0087019006 0.00034707744 -19.273356 0 1186700 -19.273356 -19.273356 0.023852355 0.11465185 -0.0083085576 -0.034786233 -19.273356 0 1186800 -19.273356 -19.273356 -0.023258264 -0.035878845 -0.0095718162 -0.024324132 -19.273356 0 1186900 -19.273356 -19.273356 0.00035540884 0.0007901927 0.00026695515 9.078684e-06 -19.273356 0 1186912 -19.273356 -19.273356 -0.00085977427 -0.0010550759 -0.0012214596 -0.00030278736 -19.273356 0 Loop time of 3.03024 on 1 procs for 474 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2729240722 -19.2733558151 -19.2733558151 Force two-norm initial, final = 0.110398 6.95413e-06 Force max component initial, final = 0.10238 5.13444e-06 Final line search alpha, max atom move = 1 5.13444e-06 Iterations, force evaluations = 474 945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8912 | 2.8912 | 2.8912 | 0.0 | 95.41 Neigh | 0.043456 | 0.043456 | 0.043456 | 0.0 | 1.43 Comm | 0.026067 | 0.026067 | 0.026067 | 0.0 | 0.86 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.02 Other | | 0.06892 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43554 ave 43554 max 43554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43554 Ave neighs/atom = 375.466 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186912 -19.280766 -19.280766 -8.9604269 6.4513225 -7.9654139 -25.367189 -19.280766 0 1187000 -19.28123 -19.28123 0.0079062194 0.43387547 -0.33104782 -0.079108993 -19.28123 0 1187100 -19.281237 -19.281237 -0.0036325458 0.0096593493 -0.014374437 -0.0061825493 -19.281237 0 1187200 -19.281237 -19.281237 -0.0083744833 -0.014112858 -0.017135575 0.0061249826 -19.281237 0 1187300 -19.281237 -19.281237 -0.0041197536 -0.0050636658 -0.0035282958 -0.0037672993 -19.281237 0 1187400 -19.281237 -19.281237 -0.0004618175 -0.00028131123 0.00027820964 -0.0013823509 -19.281237 0 1187500 -19.281237 -19.281237 -0.0010920216 0.0037448289 -0.0034188393 -0.0036020546 -19.281237 0 1187600 -19.281237 -19.281237 -8.6702804e-05 -0.00026537542 -0.00024813446 0.00025340147 -19.281237 0 1187618 -19.281237 -19.281237 1.2138577e-06 4.7055098e-07 2.4912122e-06 6.7980999e-07 -19.281237 0 Loop time of 4.41872 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2807657246 -19.2812370169 -19.2812370169 Force two-norm initial, final = 0.116741 3.68385e-07 Force max component initial, final = 0.106625 6.76111e-08 Final line search alpha, max atom move = 0.5 3.38056e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2383 | 4.2383 | 4.2383 | 0.0 | 95.92 Neigh | 0.042337 | 0.042337 | 0.042337 | 0.0 | 0.96 Comm | 0.036772 | 0.036772 | 0.036772 | 0.0 | 0.83 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.02 Other | | 0.1004 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43569 ave 43569 max 43569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43569 Ave neighs/atom = 375.595 Neighbor list builds = 47 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187618 -19.288001 -19.288001 -8.0568519 7.5880127 -8.7769794 -22.981589 -19.288001 0 1187700 -19.28838 -19.28838 0.12399716 -0.18664729 0.38098885 0.17764992 -19.28838 0 1187800 -19.288393 -19.288393 0.038009044 0.18916454 -0.14322473 0.068087326 -19.288393 0 1187900 -19.288393 -19.288393 0.079733048 0.17092274 -0.016110523 0.084386923 -19.288393 0 1188000 -19.288393 -19.288393 0.012637646 0.064364434 -0.014799805 -0.011651691 -19.288393 0 1188100 -19.288393 -19.288393 -0.002946876 -0.0012391463 -0.00020496253 -0.007396519 -19.288393 0 1188141 -19.288393 -19.288393 -0.00066672412 -0.0011855823 0.00046844542 -0.0012830355 -19.288393 0 Loop time of 3.33727 on 1 procs for 523 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2880010612 -19.2883932863 -19.2883932863 Force two-norm initial, final = 0.109721 8.05799e-06 Force max component initial, final = 0.0965701 5.39175e-06 Final line search alpha, max atom move = 1 5.39175e-06 Iterations, force evaluations = 523 1045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1912 | 3.1912 | 3.1912 | 0.0 | 95.62 Neigh | 0.040701 | 0.040701 | 0.040701 | 0.0 | 1.22 Comm | 0.028463 | 0.028463 | 0.028463 | 0.0 | 0.85 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.00 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.02 Other | | 0.07618 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43569 ave 43569 max 43569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43569 Ave neighs/atom = 375.595 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188141 -19.293114 -19.293114 -5.2995038 8.5633445 -9.0853935 -15.376462 -19.293114 0 1188200 -19.293298 -19.293298 -1.0687768 -1.3537386 -0.85278302 -0.99980873 -19.293298 0 1188300 -19.293304 -19.293304 -0.044589075 -0.042874792 -0.089941794 -0.00095063992 -19.293304 0 1188400 -19.293304 -19.293304 0.001298718 0.00063260496 -0.0091326811 0.01239623 -19.293304 0 1188500 -19.293304 -19.293304 -0.004395292 -0.0051102096 -0.0036907522 -0.004384914 -19.293304 0 1188600 -19.293304 -19.293304 0.0015295786 0.0021168584 0.0013434833 0.001128394 -19.293304 0 1188700 -19.293304 -19.293304 -0.00035252225 0.00014597694 0.00043747877 -0.0016410225 -19.293304 0 1188774 -19.293304 -19.293304 -0.00082123266 0.00020155509 -0.001299328 -0.0013659251 -19.293304 0 Loop time of 3.95123 on 1 procs for 633 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2931138805 -19.2933039992 -19.2933039992 Force two-norm initial, final = 0.0841908 8.21709e-06 Force max component initial, final = 0.0645968 5.73859e-06 Final line search alpha, max atom move = 1 5.73859e-06 Iterations, force evaluations = 633 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7935 | 3.7935 | 3.7935 | 0.0 | 96.01 Neigh | 0.034233 | 0.034233 | 0.034233 | 0.0 | 0.87 Comm | 0.032658 | 0.032658 | 0.032658 | 0.0 | 0.83 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.00 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.02 Other | | 0.09 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43630 ave 43630 max 43630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43630 Ave neighs/atom = 376.121 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188774 -19.294262 -19.294262 -0.85619317 9.1831606 -8.6788208 -3.0729194 -19.294262 0 1188800 -19.294276 -19.294276 -0.046861558 -0.30304713 0.20855525 -0.0460928 -19.294276 0 1188900 -19.294277 -19.294277 0.022181286 0.00097875709 0.067473055 -0.0019079553 -19.294277 0 1189000 -19.294277 -19.294277 0.017566505 -0.026516397 0.060138525 0.019077387 -19.294277 0 1189100 -19.294277 -19.294277 -0.0038168878 -0.0054467751 0.0026758923 -0.0086797805 -19.294277 0 1189200 -19.294277 -19.294277 -0.0016259648 -0.0020295552 -0.00146799 -0.0013803491 -19.294277 0 1189300 -19.294277 -19.294277 -0.00012701213 -0.0012169023 0.0008876129 -5.1746962e-05 -19.294277 0 1189386 -19.294277 -19.294277 2.4508891e-05 3.7865869e-05 -1.4882705e-05 5.0543507e-05 -19.294277 0 Loop time of 3.78987 on 1 procs for 612 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.294261699 -19.2942772669 -19.2942772669 Force two-norm initial, final = 0.0546914 3.92371e-07 Force max component initial, final = 0.0385723 2.12304e-07 Final line search alpha, max atom move = 1 2.12304e-07 Iterations, force evaluations = 612 1223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6669 | 3.6669 | 3.6669 | 0.0 | 96.76 Neigh | 0.0054071 | 0.0054071 | 0.0054071 | 0.0 | 0.14 Comm | 0.029771 | 0.029771 | 0.029771 | 0.0 | 0.79 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.00 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.02 Other | | 0.08697 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43590 ave 43590 max 43590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43590 Ave neighs/atom = 375.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189386 -19.290047 -19.290047 5.0307522 9.0379991 -7.4222695 13.476527 -19.290047 0 1189400 -19.290154 -19.290154 -1.4846886 -4.3586035 1.9098834 -2.0053456 -19.290154 0 1189500 -19.290177 -19.290177 -0.0085418727 0.0075958217 -0.015973009 -0.017248431 -19.290177 0 1189600 -19.290177 -19.290177 -0.023179926 0.016993922 -0.056110652 -0.030423048 -19.290177 0 1189700 -19.290177 -19.290177 -0.0036846708 0.0034495442 -0.016970346 0.0024667895 -19.290177 0 1189787 -19.290177 -19.290177 -0.00010773927 -0.00028019645 0.00024618264 -0.00028920401 -19.290177 0 Loop time of 2.52539 on 1 procs for 401 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2900466679 -19.2901766238 -19.2901766238 Force two-norm initial, final = 0.0757586 3.44457e-06 Force max component initial, final = 0.0566045 1.21468e-06 Final line search alpha, max atom move = 1 1.21468e-06 Iterations, force evaluations = 401 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4335 | 2.4335 | 2.4335 | 0.0 | 96.36 Neigh | 0.014015 | 0.014015 | 0.014015 | 0.0 | 0.55 Comm | 0.019979 | 0.019979 | 0.019979 | 0.0 | 0.79 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.02 Other | | 0.05731 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43622 ave 43622 max 43622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43622 Ave neighs/atom = 376.052 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189787 -19.280487 -19.280487 11.36908 7.9498086 -5.4970183 31.654449 -19.280487 0 1189800 -19.281011 -19.281011 1.4859577 6.1319163 -1.438889 -0.2351542 -19.281011 0 1189900 -19.281138 -19.281138 0.022036495 0.37961789 0.066569001 -0.38007741 -19.281138 0 1190000 -19.281141 -19.281141 0.017769945 0.0098193086 0.0080005463 0.03548998 -19.281141 0 1190100 -19.281141 -19.281141 0.056683787 -0.0070457344 -0.022069227 0.19916632 -19.281141 0 1190200 -19.281141 -19.281141 -0.0011957404 -0.00015632014 -0.00042510845 -0.0030057926 -19.281141 0 1190300 -19.281141 -19.281141 -0.0013056676 -0.00038972144 -0.00037716826 -0.003150113 -19.281141 0 1190400 -19.281141 -19.281141 -3.5760386e-05 -4.0954138e-05 -3.8102799e-05 -2.8224222e-05 -19.281141 0 1190500 -19.281141 -19.281141 1.7676805e-06 1.6792119e-06 1.4594745e-05 -1.0970915e-05 -19.281141 0 1190600 -19.281141 -19.281141 -1.7172289e-07 -1.1410203e-07 -2.3679083e-07 -1.6427581e-07 -19.281141 0 1190700 -19.281141 -19.281141 -8.1926515e-10 -8.1755775e-10 -1.7427376e-09 1.0249994e-10 -19.281141 0 1190761 -19.281141 -19.281141 -7.9831699e-11 -1.3330569e-10 -1.2851132e-10 2.2321922e-11 -19.281141 0 Loop time of 6.08531 on 1 procs for 974 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2804867911 -19.2811414014 -19.2811414014 Force two-norm initial, final = 0.141421 8.11657e-13 Force max component initial, final = 0.132974 5.60153e-13 Final line search alpha, max atom move = 1 5.60153e-13 Iterations, force evaluations = 974 1945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8459 | 5.8459 | 5.8459 | 0.0 | 96.07 Neigh | 0.051917 | 0.051917 | 0.051917 | 0.0 | 0.85 Comm | 0.049396 | 0.049396 | 0.049396 | 0.0 | 0.81 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0011373 | 0.0011373 | 0.0011373 | 0.0 | 0.02 Other | | 0.1367 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43598 ave 43598 max 43598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43598 Ave neighs/atom = 375.845 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190761 -19.267204 -19.267204 16.518805 6.1826077 -3.4065509 46.780359 -19.267204 0 1190800 -19.268459 -19.268459 -4.5409197 2.3973156 -7.6795301 -8.3405444 -19.268459 0 1190900 -19.268544 -19.268544 -2.238039 -3.4674534 0.15664463 -3.4033082 -19.268544 0 1191000 -19.268548 -19.268548 0.032577854 0.059635108 -0.056452368 0.094550821 -19.268548 0 1191100 -19.268548 -19.268548 0.0010903587 -0.052421253 0.020346297 0.035346032 -19.268548 0 1191200 -19.268548 -19.268548 -0.0047540773 -0.070385162 0.022294934 0.033827997 -19.268548 0 1191300 -19.268548 -19.268548 0.001964936 0.0026166417 0.0028002024 0.00047796394 -19.268548 0 1191400 -19.268548 -19.268548 -0.00016969453 -0.0024103396 0.0043909522 -0.0024896963 -19.268548 0 1191467 -19.268548 -19.268548 -1.1082119e-07 -1.1927695e-06 4.8882128e-06 -4.0279069e-06 -19.268548 0 Loop time of 4.46224 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2672041428 -19.268548319 -19.268548319 Force two-norm initial, final = 0.202356 4.87013e-07 Force max component initial, final = 0.196576 8.97977e-08 Final line search alpha, max atom move = 0.5 4.48989e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2627 | 4.2627 | 4.2627 | 0.0 | 95.53 Neigh | 0.060341 | 0.060341 | 0.060341 | 0.0 | 1.35 Comm | 0.037866 | 0.037866 | 0.037866 | 0.0 | 0.85 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.02 Other | | 0.1004 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43530 ave 43530 max 43530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43530 Ave neighs/atom = 375.259 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191467 -19.252392 -19.252392 19.106912 3.5626227 -1.7907991 55.548912 -19.252392 0 1191500 -19.254042 -19.254042 -1.3187801 -1.7269235 0.9469608 -3.1763776 -19.254042 0 1191600 -19.254191 -19.254191 1.6338998 2.216581 0.32884929 2.3562692 -19.254191 0 1191700 -19.254203 -19.254203 0.053757193 0.058182837 0.071460909 0.031627834 -19.254203 0 1191800 -19.254203 -19.254203 0.0033629313 0.013759604 -0.01091427 0.0072434595 -19.254203 0 1191900 -19.254203 -19.254203 -0.00011629584 -0.00047050102 0.00021472761 -9.3114103e-05 -19.254203 0 1192000 -19.254203 -19.254203 -1.6474402e-06 2.0254268e-06 -4.5716562e-06 -2.3960912e-06 -19.254203 0 1192100 -19.254203 -19.254203 -4.7211018e-08 -9.7094049e-08 1.8599888e-08 -6.3138895e-08 -19.254203 0 1192200 -19.254203 -19.254203 -1.6093982e-09 -3.8568361e-09 9.5660818e-09 -1.053744e-08 -19.254203 0 1192286 -19.254203 -19.254203 -3.0672367e-12 6.6541501e-11 4.5299861e-10 -5.2874182e-10 -19.254203 0 Loop time of 5.20748 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2523916461 -19.254203414 -19.254203414 Force two-norm initial, final = 0.238298 3.01303e-12 Force max component initial, final = 0.23353 2.22265e-12 Final line search alpha, max atom move = 1 2.22265e-12 Iterations, force evaluations = 819 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9739 | 4.9739 | 4.9739 | 0.0 | 95.51 Neigh | 0.070766 | 0.070766 | 0.070766 | 0.0 | 1.36 Comm | 0.044245 | 0.044245 | 0.044245 | 0.0 | 0.85 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.02 Other | | 0.1175 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 Neighbor list builds = 79 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192286 -19.237691 -19.237691 19.729417 1.272921 -0.57502393 58.490354 -19.237691 0 1192300 -19.239263 -19.239263 1.1781546 1.2440217 1.1222783 1.1681639 -19.239263 0 1192400 -19.239608 -19.239608 -5.5732262 -6.8213277 -3.464772 -6.4335788 -19.239608 0 1192500 -19.239637 -19.239637 -0.15369075 -0.26962862 -0.23062874 0.039185096 -19.239637 0 1192600 -19.239638 -19.239638 -0.057474916 -0.012402688 -0.13521716 -0.024804898 -19.239638 0 1192700 -19.239638 -19.239638 -0.010351103 -0.0018410305 -0.0083638102 -0.020848468 -19.239638 0 1192800 -19.239638 -19.239638 0.00039176961 0.0021927283 -0.00038785432 -0.00062956511 -19.239638 0 1192900 -19.239638 -19.239638 9.0533589e-05 -0.00018244728 0.00050913398 -5.5085929e-05 -19.239638 0 1192992 -19.239638 -19.239638 -1.1645841e-07 -4.497301e-07 -8.5347966e-08 1.8570283e-07 -19.239638 0 Loop time of 4.52438 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2376906183 -19.239638294 -19.239638294 Force two-norm initial, final = 0.250361 2.22275e-07 Force max component initial, final = 0.246028 4.06042e-08 Final line search alpha, max atom move = 0.5 2.03021e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3024 | 4.3024 | 4.3024 | 0.0 | 95.09 Neigh | 0.078573 | 0.078573 | 0.078573 | 0.0 | 1.74 Comm | 0.039916 | 0.039916 | 0.039916 | 0.0 | 0.88 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.00 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.02 Other | | 0.1026 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 Neighbor list builds = 87 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192992 -19.22406 -19.22406 18.625061 -0.65208578 -0.16076856 56.688037 -19.22406 0 1193000 -19.225315 -19.225315 -2.2975853 -2.2718873 -2.3252599 -2.2956087 -19.225315 0 1193100 -19.225863 -19.225863 -0.31650084 -0.10572111 -7.0386873e-05 -0.84371103 -19.225863 0 1193200 -19.225869 -19.225869 0.027367552 0.012728054 -0.048637535 0.11801214 -19.225869 0 1193300 -19.225869 -19.225869 -0.069209259 -0.15882237 -0.052911024 0.0041056107 -19.225869 0 1193400 -19.22587 -19.22587 0.025355799 0.02844228 0.022851799 0.024773318 -19.22587 0 1193500 -19.22587 -19.22587 0.00043737364 0.0012607747 -0.001347308 0.0013986542 -19.22587 0 1193600 -19.22587 -19.22587 0.00016272733 -3.4914571e-05 9.3591291e-05 0.00042950527 -19.22587 0 1193684 -19.22587 -19.22587 -0.00015112974 -0.00013782068 -0.00022723335 -8.8335198e-05 -19.22587 0 Loop time of 4.45515 on 1 procs for 692 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2240599277 -19.2258698166 -19.2258698166 Force two-norm initial, final = 0.24263 1.18532e-06 Force max component initial, final = 0.238585 9.56856e-07 Final line search alpha, max atom move = 1 9.56856e-07 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2598 | 4.2598 | 4.2598 | 0.0 | 95.62 Neigh | 0.056036 | 0.056036 | 0.056036 | 0.0 | 1.26 Comm | 0.037584 | 0.037584 | 0.037584 | 0.0 | 0.84 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.02 Other | | 0.1008 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193684 -19.2119 -19.2119 17.049334 -1.5905275 0.26660859 52.471921 -19.2119 0 1193700 -19.213176 -19.213176 11.553063 1.1464546 22.208499 11.304235 -19.213176 0 1193800 -19.213419 -19.213419 0.28209587 0.53727813 0.16464831 0.14436117 -19.213419 0 1193900 -19.213432 -19.213432 0.11474602 0.024966026 0.17055632 0.1487157 -19.213432 0 1194000 -19.213433 -19.213433 0.12693842 0.23991948 0.0070335187 0.13386225 -19.213433 0 1194100 -19.213433 -19.213433 -0.027459394 -0.037819133 -0.0013178695 -0.04324118 -19.213433 0 1194200 -19.213433 -19.213433 0.00024922543 0.0084012242 0.0071941424 -0.01484769 -19.213433 0 1194300 -19.213433 -19.213433 0.0019589581 0.0060594261 0.0011288557 -0.0013114075 -19.213433 0 1194396 -19.213433 -19.213433 7.2071913e-06 5.4127756e-06 7.4335593e-06 8.7752389e-06 -19.213433 0 Loop time of 4.55079 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2118995467 -19.2134331333 -19.2134331333 Force two-norm initial, final = 0.22467 3.55972e-07 Force max component initial, final = 0.220967 9.05585e-08 Final line search alpha, max atom move = 0.5 4.52792e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3363 | 4.3363 | 4.3363 | 0.0 | 95.29 Neigh | 0.07099 | 0.07099 | 0.07099 | 0.0 | 1.56 Comm | 0.039432 | 0.039432 | 0.039432 | 0.0 | 0.87 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.02 Other | | 0.1031 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194396 -19.216282 -19.216282 -3.4427582 -0.8146366 1.3205032 -10.834141 -19.216282 0 1194400 -19.21631 -19.21631 0.25241934 10.106742 2.8085131 -12.157997 -19.21631 0 1194500 -19.21636 -19.21636 -0.4574079 -0.3403073 -0.65664096 -0.37527542 -19.21636 0 1194600 -19.21636 -19.21636 -0.00033743847 0.0011681371 -0.0027962929 0.00061584036 -19.21636 0 1194700 -19.21636 -19.21636 -0.00015700953 0.00014110248 0.0002825202 -0.00089465126 -19.21636 0 1194800 -19.21636 -19.21636 0.00085214813 0.00056464015 -0.00092905164 0.0029208559 -19.21636 0 1194900 -19.21636 -19.21636 -0.00028114986 -0.00020797276 -0.00029128773 -0.0003441891 -19.21636 0 1195000 -19.21636 -19.21636 0.00024152106 0.00057482004 0.00036482234 -0.0002150792 -19.21636 0 1195100 -19.21636 -19.21636 -1.5494447e-07 2.8911798e-05 4.31614e-05 -7.2538032e-05 -19.21636 0 1195131 -19.21636 -19.21636 -3.0894314e-08 4.957367e-07 2.4153891e-07 -8.2995855e-07 -19.21636 0 Loop time of 4.58924 on 1 procs for 735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2162815437 -19.2163601842 -19.2163601842 Force two-norm initial, final = 0.0468502 1.82354e-08 Force max component initial, final = 0.0456492 5.23661e-09 Final line search alpha, max atom move = 0.5 2.61831e-09 Iterations, force evaluations = 735 1467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4382 | 4.4382 | 4.4382 | 0.0 | 96.71 Neigh | 0.011669 | 0.011669 | 0.011669 | 0.0 | 0.25 Comm | 0.035131 | 0.035131 | 0.035131 | 0.0 | 0.77 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.02 Other | | 0.1033 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195131 -19.20431 -19.20431 15.06748 -2.0206146 0.76113506 46.46192 -19.20431 0 1195200 -19.205461 -19.205461 -1.8194767 -3.9865091 -1.2043136 -0.26760727 -19.205461 0 1195300 -19.205507 -19.205507 -1.1501748 -1.955492 -1.1974907 -0.29754178 -19.205507 0 1195400 -19.205509 -19.205509 -0.02350519 -0.019931919 -0.046072063 -0.0045115876 -19.205509 0 1195500 -19.205509 -19.205509 0.0020928794 -0.00021551348 0.0063831943 0.0001109574 -19.205509 0 1195600 -19.205509 -19.205509 -0.0046785799 -0.013342587 0.0049550862 -0.0056482388 -19.205509 0 1195700 -19.205509 -19.205509 0.0041935039 -0.00058622455 0.0052863089 0.0078804272 -19.205509 0 1195800 -19.205509 -19.205509 -0.0030106457 -0.0047871022 -0.0050841644 0.00083932935 -19.205509 0 1195900 -19.205509 -19.205509 -0.0009976704 0.00040277984 -0.0028270766 -0.00056871445 -19.205509 0 1196000 -19.205509 -19.205509 -0.00051680064 0.00010209342 -0.00035173333 -0.001300762 -19.205509 0 1196004 -19.205509 -19.205509 -0.00089870222 -0.0011726491 -0.00011793323 -0.0014055243 -19.205509 0 Loop time of 5.4803 on 1 procs for 873 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2043101117 -19.2055090164 -19.2055090164 Force two-norm initial, final = 0.199042 8.45237e-06 Force max component initial, final = 0.19574 5.92128e-06 Final line search alpha, max atom move = 1 5.92128e-06 Iterations, force evaluations = 873 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.25 | 5.25 | 5.25 | 0.0 | 95.80 Neigh | 0.060633 | 0.060633 | 0.060633 | 0.0 | 1.11 Comm | 0.045419 | 0.045419 | 0.045419 | 0.0 | 0.83 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.02 Other | | 0.1231 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196004 -19.195364 -19.195364 12.648117 -2.670794 0.75513631 39.860008 -19.195364 0 1196100 -19.196247 -19.196247 -0.75646923 -1.2660372 0.51369214 -1.5170627 -19.196247 0 1196200 -19.196257 -19.196257 0.026230637 0.066061838 -0.014542161 0.027172234 -19.196257 0 1196300 -19.196257 -19.196257 0.026287543 0.082138194 0.013790746 -0.017066312 -19.196257 0 1196400 -19.196257 -19.196257 -0.0026793664 -0.00072770876 -0.0010693665 -0.006241024 -19.196257 0 1196500 -19.196257 -19.196257 0.0021875156 0.0018339252 0.0044029259 0.00032569574 -19.196257 0 1196600 -19.196257 -19.196257 -2.6805689e-05 -0.0014582888 0.00082549512 0.00055237664 -19.196257 0 1196700 -19.196257 -19.196257 -0.00053487718 6.7009632e-05 -0.00084157709 -0.00083006407 -19.196257 0 1196800 -19.196257 -19.196257 -0.00032596384 -0.00041613403 -0.00014230799 -0.0004194495 -19.196257 0 1196900 -19.196257 -19.196257 -1.9015792e-05 -6.0131485e-06 -3.7709783e-05 -1.3324444e-05 -19.196257 0 1197000 -19.196257 -19.196257 -7.6701127e-07 -1.4889985e-06 -7.1645946e-08 -7.403893e-07 -19.196257 0 1197039 -19.196257 -19.196257 4.901647e-07 1.3627781e-06 -1.3689392e-07 2.4460998e-07 -19.196257 0 Loop time of 6.42436 on 1 procs for 1035 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1953642386 -19.1962572806 -19.1962572806 Force two-norm initial, final = 0.171026 5.88363e-09 Force max component initial, final = 0.16801 5.74693e-09 Final line search alpha, max atom move = 1 5.74693e-09 Iterations, force evaluations = 1035 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1983 | 6.1983 | 6.1983 | 0.0 | 96.48 Neigh | 0.031455 | 0.031455 | 0.031455 | 0.0 | 0.49 Comm | 0.049702 | 0.049702 | 0.049702 | 0.0 | 0.77 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.00 Modify | 0.0011158 | 0.0011158 | 0.0011158 | 0.0 | 0.02 Other | | 0.1435 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197039 -19.187972 -19.187972 10.513271 -2.4715868 0.72001284 33.291387 -19.187972 0 1197100 -19.18857 -19.18857 0.30839871 -0.63443883 1.4959526 0.063682358 -19.18857 0 1197200 -19.188598 -19.188598 -0.19005691 -0.18879826 -0.15143517 -0.22993729 -19.188598 0 1197300 -19.188599 -19.188599 -0.026710107 -0.032391614 -0.050583985 0.0028452781 -19.188599 0 1197400 -19.1886 -19.1886 -0.10981239 -0.0657907 -0.13205272 -0.13159374 -19.1886 0 1197500 -19.1886 -19.1886 -0.0011584669 0.0019829562 0.0027651434 -0.0082235005 -19.1886 0 1197600 -19.1886 -19.1886 3.6391415e-05 0.00017601055 8.0435719e-05 -0.00014727203 -19.1886 0 1197700 -19.1886 -19.1886 0.00017942245 0.00021040487 0.00017241548 0.00015544701 -19.1886 0 1197732 -19.1886 -19.1886 1.2348088e-05 2.0692777e-05 3.1274093e-05 -1.4922607e-05 -19.1886 0 Loop time of 4.55151 on 1 procs for 693 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1879721352 -19.1885998655 -19.1885998655 Force two-norm initial, final = 0.142931 2.06874e-07 Force max component initial, final = 0.140384 1.31921e-07 Final line search alpha, max atom move = 1 1.31921e-07 Iterations, force evaluations = 693 1385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3712 | 4.3712 | 4.3712 | 0.0 | 96.04 Neigh | 0.041023 | 0.041023 | 0.041023 | 0.0 | 0.90 Comm | 0.036278 | 0.036278 | 0.036278 | 0.0 | 0.80 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.02 Other | | 0.1019 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197732 -19.18208 -19.18208 8.171358 -2.4176824 0.4887919 26.442964 -19.18208 0 1197800 -19.182472 -19.182472 -0.60300329 -1.1156776 0.41794341 -1.1112757 -19.182472 0 1197900 -19.182484 -19.182484 0.033162444 -0.0027937445 0.11125644 -0.0089753644 -19.182484 0 1198000 -19.182484 -19.182484 0.014697735 -0.0068084792 -0.0016464769 0.05254816 -19.182484 0 1198100 -19.182484 -19.182484 -0.00069606547 0.0027446881 -0.0039406198 -0.00089226467 -19.182484 0 1198200 -19.182484 -19.182484 -0.0012702179 -0.0021724052 -0.0027409748 0.0011027263 -19.182484 0 1198300 -19.182484 -19.182484 0.0001861877 6.7294487e-05 0.00063533282 -0.0001440642 -19.182484 0 1198400 -19.182484 -19.182484 -3.2229646e-05 -0.00067292994 -0.00024911248 0.00082535349 -19.182484 0 1198500 -19.182484 -19.182484 -0.00055800424 -0.00054249309 -0.0012212796 8.9759957e-05 -19.182484 0 1198600 -19.182484 -19.182484 -6.6173681e-06 -1.2152254e-05 2.6087615e-06 -1.0308612e-05 -19.182484 0 1198700 -19.182484 -19.182484 -2.3829628e-07 -2.8906017e-07 -6.945076e-08 -3.563779e-07 -19.182484 0 1198798 -19.182484 -19.182484 1.049334e-10 -6.3374342e-10 8.7365592e-10 7.4887706e-11 -19.182484 0 Loop time of 6.66001 on 1 procs for 1066 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1820795084 -19.1824841873 -19.1824841873 Force two-norm initial, final = 0.113712 7.51131e-12 Force max component initial, final = 0.111547 3.68642e-12 Final line search alpha, max atom move = 1 3.68642e-12 Iterations, force evaluations = 1066 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4245 | 6.4245 | 6.4245 | 0.0 | 96.46 Neigh | 0.034236 | 0.034236 | 0.034236 | 0.0 | 0.51 Comm | 0.051407 | 0.051407 | 0.051407 | 0.0 | 0.77 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.00 Modify | 0.001179 | 0.001179 | 0.001179 | 0.0 | 0.02 Other | | 0.1485 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198798 -19.177627 -19.177627 6.2120681 -1.8825601 0.44801847 20.070746 -19.177627 0 1198800 -19.17764 -19.17764 -0.28720758 0.5949071 0.6125562 -2.069086 -19.17764 0 1198900 -19.177859 -19.177859 -0.13621534 -0.11318332 -0.28513683 -0.010325869 -19.177859 0 1199000 -19.177862 -19.177862 0.0055940449 0.010035435 -0.010998307 0.017745007 -19.177862 0 1199100 -19.177862 -19.177862 0.014916125 0.01694114 0.011451075 0.016356159 -19.177862 0 1199200 -19.177862 -19.177862 -0.0025233345 -0.0049687808 -0.0050747376 0.0024735148 -19.177862 0 1199300 -19.177862 -19.177862 -0.0007794564 -0.001108345 -0.00038791236 -0.00084211184 -19.177862 0 1199400 -19.177862 -19.177862 -1.1884536e-05 -1.3846405e-05 -9.226468e-06 -1.2580734e-05 -19.177862 0 1199490 -19.177862 -19.177862 -1.6968889e-07 -1.4649735e-06 1.456507e-06 -5.0060022e-07 -19.177862 0 Loop time of 4.19586 on 1 procs for 692 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1776265232 -19.1778619326 -19.1778619326 Force two-norm initial, final = 0.0863364 9.29165e-09 Force max component initial, final = 0.0846917 6.18325e-09 Final line search alpha, max atom move = 1 6.18325e-09 Iterations, force evaluations = 692 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0516 | 4.0516 | 4.0516 | 0.0 | 96.56 Neigh | 0.017423 | 0.017423 | 0.017423 | 0.0 | 0.42 Comm | 0.032453 | 0.032453 | 0.032453 | 0.0 | 0.77 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.02 Other | | 0.09345 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199490 -19.174557 -19.174557 4.3090089 -1.360524 0.40623979 13.881311 -19.174557 0 1199500 -19.174645 -19.174645 -3.0359162 -6.5211013 -0.37826698 -2.2083803 -19.174645 0 1199600 -19.17467 -19.17467 -0.07075102 -0.30415589 0.038555844 0.053346989 -19.17467 0 1199700 -19.17467 -19.17467 -0.019723346 0.014494343 -0.063748139 -0.009916242 -19.17467 0 1199800 -19.17467 -19.17467 -0.0072237895 -0.016842419 0.002658971 -0.0074879207 -19.17467 0 1199900 -19.17467 -19.17467 0.001722437 0.0011440229 0.00077948546 0.0032438027 -19.17467 0 1200000 -19.17467 -19.17467 2.3040958e-05 7.1112982e-05 2.041428e-06 -4.0315363e-06 -19.17467 0 1200100 -19.17467 -19.17467 -2.1543956e-07 -7.0808252e-06 1.6870624e-05 -1.0436117e-05 -19.17467 0 1200106 -19.17467 -19.17467 -2.5944375e-07 3.7670628e-07 5.7636173e-07 -1.7313993e-06 -19.17467 0 Loop time of 3.84603 on 1 procs for 616 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1745565699 -19.1746702223 -19.1746702223 Force two-norm initial, final = 0.0597417 1.54662e-08 Force max component initial, final = 0.058588 7.30763e-09 Final line search alpha, max atom move = 1 7.30763e-09 Iterations, force evaluations = 616 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7159 | 3.7159 | 3.7159 | 0.0 | 96.62 Neigh | 0.012023 | 0.012023 | 0.012023 | 0.0 | 0.31 Comm | 0.029698 | 0.029698 | 0.029698 | 0.0 | 0.77 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.02 Other | | 0.08758 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200106 -19.172825 -19.172825 2.5275749 -0.47492757 0.20012383 7.8575286 -19.172825 0 1200200 -19.172861 -19.172861 -0.0058018157 0.098419955 -0.035208196 -0.080617207 -19.172861 0 1200300 -19.172862 -19.172862 0.0033816648 0.0051052144 0.0071400364 -0.0021002563 -19.172862 0 1200400 -19.172862 -19.172862 0.0009418884 0.003454835 0.0017525581 -0.0023817279 -19.172862 0 1200500 -19.172862 -19.172862 -0.0013763489 -0.00074931632 -0.0021571378 -0.0012225927 -19.172862 0 1200600 -19.172862 -19.172862 -0.00054676584 0.00078835526 -0.0012495885 -0.0011790642 -19.172862 0 1200700 -19.172862 -19.172862 1.0985351e-05 -2.4023476e-06 1.7154307e-05 1.8204094e-05 -19.172862 0 1200800 -19.172862 -19.172862 -4.0401949e-05 -3.3838205e-06 -8.759522e-05 -3.0226806e-05 -19.172862 0 1200819 -19.172862 -19.172862 -2.0475558e-09 3.1627902e-07 -8.5849391e-08 -2.365723e-07 -19.172862 0 Loop time of 4.47445 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1728249961 -19.1728617676 -19.1728617676 Force two-norm initial, final = 0.0337134 1.28159e-08 Force max component initial, final = 0.0331692 2.62608e-09 Final line search alpha, max atom move = 0.5 1.31304e-09 Iterations, force evaluations = 713 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3343 | 4.3343 | 4.3343 | 0.0 | 96.87 Neigh | 0.0048482 | 0.0048482 | 0.0048482 | 0.0 | 0.11 Comm | 0.033806 | 0.033806 | 0.033806 | 0.0 | 0.76 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.00 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.02 Other | | 0.1005 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200819 -19.172422 -19.172422 0.62199696 -0.11100416 0.037304364 1.9396907 -19.172422 0 1200900 -19.172424 -19.172424 0.00055131287 -0.0022638654 -0.0014289463 0.0053467503 -19.172424 0 1201000 -19.172424 -19.172424 -9.1274219e-05 -6.8544444e-05 -0.00056935749 0.00036407927 -19.172424 0 1201100 -19.172424 -19.172424 -2.893981e-06 5.9893721e-06 -2.7578011e-05 1.2906696e-05 -19.172424 0 1201174 -19.172424 -19.172424 -4.7185306e-08 -6.2298858e-08 -2.3578501e-08 -5.5678559e-08 -19.172424 0 Loop time of 2.20404 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1724221604 -19.1724244071 -19.1724244071 Force two-norm initial, final = 0.00831726 1.585e-08 Force max component initial, final = 0.00818887 3.71659e-09 Final line search alpha, max atom move = 0.5 1.8583e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1334 | 2.1334 | 2.1334 | 0.0 | 96.79 Neigh | 0.0032279 | 0.0032279 | 0.0032279 | 0.0 | 0.15 Comm | 0.016876 | 0.016876 | 0.016876 | 0.0 | 0.77 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.02 Other | | 0.05011 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201174 -19.173335 -19.173335 -1.1899961 0.31258202 -0.046245468 -3.8363247 -19.173335 0 1201200 -19.173344 -19.173344 -0.1327281 -0.15985857 0.15075049 -0.38907622 -19.173344 0 1201300 -19.173344 -19.173344 -0.0082360219 -0.014090093 -0.021127116 0.010509143 -19.173344 0 1201400 -19.173344 -19.173344 0.0006554801 -0.0022253876 -0.0054114661 0.009603294 -19.173344 0 1201500 -19.173344 -19.173344 -1.880644e-05 -8.2026786e-05 -0.0001355724 0.00016117986 -19.173344 0 1201529 -19.173344 -19.173344 -4.2308018e-08 -3.074128e-07 2.9464526e-07 -1.1415651e-07 -19.173344 0 Loop time of 2.21011 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1733352584 -19.173344372 -19.173344372 Force two-norm initial, final = 0.0164819 3.8137e-08 Force max component initial, final = 0.0161964 9.01629e-09 Final line search alpha, max atom move = 0.5 4.50815e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1399 | 2.1399 | 2.1399 | 0.0 | 96.82 Neigh | 0.0032423 | 0.0032423 | 0.0032423 | 0.0 | 0.15 Comm | 0.016773 | 0.016773 | 0.016773 | 0.0 | 0.76 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.02 Other | | 0.04975 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201529 -19.17557 -19.17557 -2.8873389 0.96594463 -0.21524699 -9.4127143 -19.17557 0 1201600 -19.175625 -19.175625 -0.11335585 -0.079182936 -0.055436466 -0.20544815 -19.175625 0 1201700 -19.175626 -19.175626 0.0024252632 0.018113442 -0.026127602 0.015289949 -19.175626 0 1201800 -19.175626 -19.175626 0.0052261857 0.00072375527 0.0071386764 0.0078161254 -19.175626 0 1201900 -19.175626 -19.175626 -0.0027645175 -0.0028040468 -0.00258049 -0.0029090158 -19.175626 0 1201924 -19.175626 -19.175626 0.00070761289 0.0011600292 0.0019649766 -0.0010021672 -19.175626 0 Loop time of 2.4514 on 1 procs for 395 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1755700002 -19.175626061 -19.175626061 Force two-norm initial, final = 0.0405242 1.08387e-05 Force max component initial, final = 0.0397371 8.29456e-06 Final line search alpha, max atom move = 1 8.29456e-06 Iterations, force evaluations = 395 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3661 | 2.3661 | 2.3661 | 0.0 | 96.52 Neigh | 0.011133 | 0.011133 | 0.011133 | 0.0 | 0.45 Comm | 0.018922 | 0.018922 | 0.018922 | 0.0 | 0.77 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.00 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.02 Other | | 0.05467 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201924 -19.179164 -19.179164 -4.5275126 1.3966292 -0.18393019 -14.795237 -19.179164 0 1202000 -19.179302 -19.179302 0.21358304 -0.018557229 0.15677289 0.50253346 -19.179302 0 1202100 -19.179305 -19.179305 -0.13211351 -0.16726964 -0.20960085 -0.019470027 -19.179305 0 1202200 -19.179306 -19.179306 -0.031685092 -0.040670553 -0.034990329 -0.019394394 -19.179306 0 1202300 -19.179306 -19.179306 -0.0016326778 -0.0017173089 -0.013890031 0.010709306 -19.179306 0 1202400 -19.179306 -19.179306 -0.009662886 0.0036433459 -0.026976346 -0.0056556574 -19.179306 0 1202500 -19.179306 -19.179306 0.0028554506 0.0065032771 0.00057022727 0.0014928473 -19.179306 0 1202600 -19.179306 -19.179306 -0.00047607345 0.0065331352 -0.00063385263 -0.0073275029 -19.179306 0 1202697 -19.179306 -19.179306 -0.00087377636 0.00052604265 -0.001109167 -0.0020382048 -19.179306 0 Loop time of 4.82898 on 1 procs for 773 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1791635331 -19.1793057812 -19.1793057812 Force two-norm initial, final = 0.0636437 1.0416e-05 Force max component initial, final = 0.0624529 8.60356e-06 Final line search alpha, max atom move = 1 8.60356e-06 Iterations, force evaluations = 773 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6573 | 4.6573 | 4.6573 | 0.0 | 96.45 Neigh | 0.025339 | 0.025339 | 0.025339 | 0.0 | 0.52 Comm | 0.037622 | 0.037622 | 0.037622 | 0.0 | 0.78 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.02 Other | | 0.1077 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202697 -19.184159 -19.184159 -6.3802711 1.5947537 -0.47345577 -20.262111 -19.184159 0 1202700 -19.184177 -19.184177 1.5130945 -3.5098128 -1.1746885 9.2237849 -19.184177 0 1202800 -19.184417 -19.184417 0.085119599 -0.10774086 -0.40111547 0.76421513 -19.184417 0 1202900 -19.184427 -19.184427 0.156764 -0.089198048 -0.21658905 0.7760791 -19.184427 0 1203000 -19.184428 -19.184428 0.12659316 0.40913989 -0.43785088 0.40849048 -19.184428 0 1203100 -19.18443 -19.18443 0.015866103 0.015701733 0.03214273 -0.00024615447 -19.18443 0 1203200 -19.18443 -19.18443 0.035087992 0.051379663 0.079382025 -0.025497713 -19.18443 0 1203300 -19.18443 -19.18443 0.0022372062 0.0018312794 0.005055397 -0.0001750577 -19.18443 0 1203400 -19.18443 -19.18443 0.00019301593 0.00056048083 0.0005813805 -0.00056281353 -19.18443 0 1203500 -19.18443 -19.18443 0.00071017275 0.0010627938 -0.00048185039 0.0015495748 -19.18443 0 1203600 -19.18443 -19.18443 6.8701642e-05 -4.43217e-05 0.00021042925 3.9997371e-05 -19.18443 0 1203609 -19.18443 -19.18443 -1.383508e-05 1.286964e-06 -1.2969194e-05 -2.9823009e-05 -19.18443 0 Loop time of 5.51291 on 1 procs for 912 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1841592993 -19.1844298785 -19.1844298785 Force two-norm initial, final = 0.0870452 2.13661e-07 Force max component initial, final = 0.0855135 1.25864e-07 Final line search alpha, max atom move = 1 1.25864e-07 Iterations, force evaluations = 912 1823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3192 | 5.3192 | 5.3192 | 0.0 | 96.49 Neigh | 0.02593 | 0.02593 | 0.02593 | 0.0 | 0.47 Comm | 0.043015 | 0.043015 | 0.043015 | 0.0 | 0.78 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.02 Other | | 0.1236 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203609 -19.190615 -19.190615 -8.0365035 1.9550368 -0.56400794 -25.500539 -19.190615 0 1203700 -19.191045 -19.191045 -1.5568746 -2.0801014 -1.7322526 -0.85826993 -19.191045 0 1203800 -19.191052 -19.191052 -0.22690869 -0.068075162 -0.47489947 -0.13775144 -19.191052 0 1203900 -19.191053 -19.191053 -0.19174061 0.034869024 -0.35029219 -0.25979865 -19.191053 0 1204000 -19.191054 -19.191054 -0.0039150902 -0.030933222 0.019593587 -0.00040563526 -19.191054 0 1204100 -19.191054 -19.191054 0.0011968452 0.0012487887 -0.0030252089 0.005366956 -19.191054 0 1204200 -19.191054 -19.191054 0.00055888631 0.00021502338 0.0041330095 -0.0026713739 -19.191054 0 1204300 -19.191054 -19.191054 -0.0015132911 -0.0029437601 -0.0017214331 0.00012531989 -19.191054 0 1204400 -19.191054 -19.191054 -7.507098e-06 -5.5051595e-06 -2.2136938e-05 5.120804e-06 -19.191054 0 1204500 -19.191054 -19.191054 -1.9783565e-05 -1.9634924e-05 -1.3884299e-05 -2.5831472e-05 -19.191054 0 1204600 -19.191054 -19.191054 1.7071665e-08 3.5977791e-08 4.130567e-08 -2.6068466e-08 -19.191054 0 1204665 -19.191054 -19.191054 1.188817e-10 1.1320434e-09 4.4882586e-11 -8.2028091e-10 -19.191054 0 Loop time of 6.74976 on 1 procs for 1056 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1906154736 -19.1910539474 -19.1910539474 Force two-norm initial, final = 0.109522 7.65061e-12 Force max component initial, final = 0.107594 4.77467e-12 Final line search alpha, max atom move = 0.5 2.38734e-12 Iterations, force evaluations = 1056 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5088 | 6.5088 | 6.5088 | 0.0 | 96.43 Neigh | 0.036408 | 0.036408 | 0.036408 | 0.0 | 0.54 Comm | 0.052412 | 0.052412 | 0.052412 | 0.0 | 0.78 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0011687 | 0.0011687 | 0.0011687 | 0.0 | 0.02 Other | | 0.1507 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204665 -19.198603 -19.198603 -9.6096022 2.2002627 -0.60314337 -30.425926 -19.198603 0 1204700 -19.19919 -19.19919 -6.4308752 -3.8486627 -9.3883549 -6.0556081 -19.19919 0 1204800 -19.199245 -19.199245 -0.0061825337 -0.021369389 -6.638084e-05 0.002888169 -19.199245 0 1204900 -19.199245 -19.199245 0.031447684 -0.0071562066 0.065746021 0.035753236 -19.199245 0 1205000 -19.199245 -19.199245 5.6812228e-05 -0.0064723728 0.0061299153 0.0005128941 -19.199245 0 1205100 -19.199245 -19.199245 0.0027986317 0.0043216571 0.0020248329 0.0020494052 -19.199245 0 1205200 -19.199245 -19.199245 7.0688826e-07 2.491133e-05 -1.8381769e-05 -4.4088963e-06 -19.199245 0 1205300 -19.199245 -19.199245 -3.1594445e-08 -1.154272e-08 -4.8386842e-08 -3.4853772e-08 -19.199245 0 1205326 -19.199245 -19.199245 -3.9848527e-07 -1.3228976e-07 -6.9227453e-07 -3.7089152e-07 -19.199245 0 Loop time of 4.10261 on 1 procs for 661 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1986029529 -19.1992448011 -19.1992448011 Force two-norm initial, final = 0.130634 3.36119e-09 Force max component initial, final = 0.128333 2.91892e-09 Final line search alpha, max atom move = 1 2.91892e-09 Iterations, force evaluations = 661 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9506 | 3.9506 | 3.9506 | 0.0 | 96.30 Neigh | 0.025512 | 0.025512 | 0.025512 | 0.0 | 0.62 Comm | 0.032773 | 0.032773 | 0.032773 | 0.0 | 0.80 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.02 Other | | 0.09278 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205326 -19.208153 -19.208153 -11.355836 1.9733277 -0.65714251 -35.383694 -19.208153 0 1205400 -19.209017 -19.209017 -1.4951321 -2.485527 -1.1352205 -0.86464867 -19.209017 0 1205500 -19.209032 -19.209032 0.096292799 0.28968426 0.080118724 -0.080924591 -19.209032 0 1205600 -19.209033 -19.209033 0.084419348 0.1928682 -0.081964601 0.14235445 -19.209033 0 1205700 -19.209035 -19.209035 -0.017025699 0.069286662 -0.022831433 -0.097532325 -19.209035 0 1205800 -19.209035 -19.209035 0.0004214899 8.5489562e-05 -0.0010010734 0.0021800535 -19.209035 0 1205900 -19.209035 -19.209035 0.0001774512 0.00018208217 0.0001058154 0.00024445602 -19.209035 0 1206000 -19.209035 -19.209035 0.0001021848 9.9376871e-05 0.00016330996 4.3867565e-05 -19.209035 0 1206032 -19.209035 -19.209035 -9.6591727e-08 -9.6322405e-07 3.5486763e-07 3.1858124e-07 -19.209035 0 Loop time of 4.43819 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2081526649 -19.2090349201 -19.2090349201 Force two-norm initial, final = 0.151725 1.61547e-07 Force max component initial, final = 0.149186 4.00696e-08 Final line search alpha, max atom move = 0.5 2.00348e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2519 | 4.2519 | 4.2519 | 0.0 | 95.80 Neigh | 0.049081 | 0.049081 | 0.049081 | 0.0 | 1.11 Comm | 0.036641 | 0.036641 | 0.036641 | 0.0 | 0.83 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.02 Other | | 0.09965 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 51 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206032 -19.219259 -19.219259 -12.957927 1.58405 -0.72684022 -39.730992 -19.219259 0 1206100 -19.220356 -19.220356 -0.38019683 0.41259238 -0.96547519 -0.58770768 -19.220356 0 1206200 -19.220397 -19.220397 0.32775865 0.19363509 0.54022688 0.24941397 -19.220397 0 1206300 -19.220399 -19.220399 0.00055523367 0.0002515833 -0.0087490553 0.010163173 -19.220399 0 1206400 -19.220399 -19.220399 0.00043004729 0.0066501514 0.00038539427 -0.0057454039 -19.220399 0 1206500 -19.220399 -19.220399 0.00046217871 0.0016719084 0.0019232522 -0.0022086245 -19.220399 0 1206600 -19.220399 -19.220399 5.2267498e-06 -6.0186863e-06 6.468384e-05 -4.2984905e-05 -19.220399 0 1206700 -19.220399 -19.220399 -1.7087583e-05 0.00020974427 -0.00013146355 -0.00012954346 -19.220399 0 1206738 -19.220399 -19.220399 -1.9386676e-07 -2.4894849e-07 -2.0726246e-07 -1.2538932e-07 -19.220399 0 Loop time of 4.48996 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2192592972 -19.2203990588 -19.2203990588 Force two-norm initial, final = 0.170217 6.82699e-08 Force max component initial, final = 0.167439 1.39061e-08 Final line search alpha, max atom move = 0.5 6.95306e-09 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.287 | 4.287 | 4.287 | 0.0 | 95.48 Neigh | 0.063913 | 0.063913 | 0.063913 | 0.0 | 1.42 Comm | 0.03766 | 0.03766 | 0.03766 | 0.0 | 0.84 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.02 Other | | 0.1004 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 69 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206738 -19.231808 -19.231808 -14.190415 1.0890173 -0.52340723 -43.136855 -19.231808 0 1206800 -19.233147 -19.233147 0.2042184 0.14494259 0.2953249 0.1723877 -19.233147 0 1206900 -19.233182 -19.233182 0.010396487 0.02500663 0.067498181 -0.061315349 -19.233182 0 1207000 -19.233184 -19.233184 -0.13319611 -0.17816797 -0.048359015 -0.17306136 -19.233184 0 1207100 -19.233184 -19.233184 -0.0048166738 -0.0022117184 -0.004104369 -0.008133934 -19.233184 0 1207200 -19.233184 -19.233184 -0.0034899646 -0.0045517393 -0.0043874881 -0.0015306665 -19.233184 0 1207300 -19.233184 -19.233184 2.1195697e-05 4.5362783e-05 6.4341392e-05 -4.6117083e-05 -19.233184 0 1207400 -19.233184 -19.233184 -4.0871329e-07 -6.4541434e-07 -1.2517203e-06 6.709948e-07 -19.233184 0 1207456 -19.233184 -19.233184 -1.9843757e-07 -1.8025749e-07 -1.8344499e-07 -2.3161023e-07 -19.233184 0 Loop time of 4.50707 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2318078863 -19.2331842003 -19.2331842003 Force two-norm initial, final = 0.184691 4.02202e-09 Force max component initial, final = 0.181699 9.75615e-10 Final line search alpha, max atom move = 0.5 4.87807e-10 Iterations, force evaluations = 718 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3197 | 4.3197 | 4.3197 | 0.0 | 95.84 Neigh | 0.048722 | 0.048722 | 0.048722 | 0.0 | 1.08 Comm | 0.036888 | 0.036888 | 0.036888 | 0.0 | 0.82 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.02 Other | | 0.1008 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207456 -19.245434 -19.245434 -15.039818 0.21058254 -0.28707286 -45.042965 -19.245434 0 1207500 -19.246874 -19.246874 5.4250346 -0.66145931 6.4841142 10.452449 -19.246874 0 1207600 -19.246935 -19.246935 -0.33204168 -0.42571085 0.21051262 -0.78092681 -19.246935 0 1207700 -19.246962 -19.246962 -0.033052925 -0.024625401 -0.030033745 -0.044499629 -19.246962 0 1207800 -19.246963 -19.246963 -0.043228266 0.017564914 -0.091555973 -0.055693738 -19.246963 0 1207900 -19.246963 -19.246963 -0.0089507981 -0.014813879 -0.010869284 -0.0011692316 -19.246963 0 1208000 -19.246963 -19.246963 -0.0072220602 -0.0059712327 -0.010677442 -0.0050175062 -19.246963 0 1208100 -19.246963 -19.246963 -0.00026204259 0.00021434573 -0.00096122618 -3.9247312e-05 -19.246963 0 1208190 -19.246963 -19.246963 -0.00037543724 -0.00025927652 0.0012295542 -0.0020965894 -19.246963 0 Loop time of 4.66729 on 1 procs for 734 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2454344133 -19.2469629755 -19.2469629755 Force two-norm initial, final = 0.192769 1.06119e-05 Force max component initial, final = 0.189624 8.82682e-06 Final line search alpha, max atom move = 1 8.82682e-06 Iterations, force evaluations = 734 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4667 | 4.4667 | 4.4667 | 0.0 | 95.70 Neigh | 0.057317 | 0.057317 | 0.057317 | 0.0 | 1.23 Comm | 0.038145 | 0.038145 | 0.038145 | 0.0 | 0.82 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.00 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.02 Other | | 0.1042 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208190 -19.259402 -19.259402 -15.048067 -1.2504261 0.53983018 -44.433604 -19.259402 0 1208200 -19.260618 -19.260618 -0.91282831 -1.0615178 -0.34973798 -1.3272292 -19.260618 0 1208300 -19.260901 -19.260901 0.72416892 1.0400083 -1.6177973 2.7502958 -19.260901 0 1208400 -19.260915 -19.260915 -0.21763499 -0.57693163 0.10331066 -0.179284 -19.260915 0 1208500 -19.260915 -19.260915 -0.046506206 0.034339624 -0.12885505 -0.045003194 -19.260915 0 1208600 -19.260915 -19.260915 -0.00028743577 -0.00052420967 0.00035797273 -0.00069607037 -19.260915 0 1208700 -19.260915 -19.260915 -0.00017364722 -6.7255615e-05 -0.00030125423 -0.00015243182 -19.260915 0 1208800 -19.260915 -19.260915 -2.2519988e-06 3.3574357e-06 -1.8372776e-06 -8.2761545e-06 -19.260915 0 1208828 -19.260915 -19.260915 -3.4799727e-05 6.9014233e-06 -9.2182675e-05 -1.911793e-05 -19.260915 0 Loop time of 4.06147 on 1 procs for 638 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2594016409 -19.2609153041 -19.2609153041 Force two-norm initial, final = 0.190234 4.03428e-07 Force max component initial, final = 0.186954 3.87662e-07 Final line search alpha, max atom move = 1 3.87662e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8597 | 3.8597 | 3.8597 | 0.0 | 95.03 Neigh | 0.076917 | 0.076917 | 0.076917 | 0.0 | 1.89 Comm | 0.034968 | 0.034968 | 0.034968 | 0.0 | 0.86 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.02 Other | | 0.08901 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208828 -19.272477 -19.272477 -13.872983 -3.0446854 1.556915 -40.131177 -19.272477 0 1208900 -19.273692 -19.273692 -0.13969001 1.2235009 -0.41257844 -1.2299925 -19.273692 0 1209000 -19.273721 -19.273721 0.034241195 -0.074061574 0.21149498 -0.034709819 -19.273721 0 1209100 -19.273722 -19.273722 0.21048409 0.1549755 0.33963027 0.13684651 -19.273722 0 1209200 -19.273725 -19.273725 0.035791506 -0.26118034 -0.10393916 0.47249402 -19.273725 0 1209300 -19.273725 -19.273725 0.00083179591 -0.0037915311 -0.0045420492 0.010828968 -19.273725 0 1209380 -19.273725 -19.273725 -3.9711038e-05 6.0282933e-05 -0.00010094342 -7.8472623e-05 -19.273725 0 Loop time of 3.46713 on 1 procs for 552 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2724771014 -19.2737253788 -19.2737253788 Force two-norm initial, final = 0.172336 2.07569e-06 Force max component initial, final = 0.16876 4.25004e-07 Final line search alpha, max atom move = 0.5 2.12502e-07 Iterations, force evaluations = 552 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3013 | 3.3013 | 3.3013 | 0.0 | 95.22 Neigh | 0.059144 | 0.059144 | 0.059144 | 0.0 | 1.71 Comm | 0.029388 | 0.029388 | 0.029388 | 0.0 | 0.85 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.02 Other | | 0.07653 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 66 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209380 -19.282918 -19.282918 -10.988632 -5.0610456 3.1278273 -31.032677 -19.282918 0 1209400 -19.283561 -19.283561 -1.3150258 -2.0557194 -0.45766451 -1.4316934 -19.283561 0 1209500 -19.283654 -19.283654 -0.018998605 0.0063690146 0.034342733 -0.097707561 -19.283654 0 1209600 -19.283656 -19.283656 0.011005066 0.016184072 -0.029010243 0.045841368 -19.283656 0 1209700 -19.283656 -19.283656 0.028545162 -0.012946643 0.11536225 -0.016780126 -19.283656 0 1209800 -19.283656 -19.283656 0.00012971201 4.4317295e-05 0.0011803671 -0.00083554833 -19.283656 0 1209900 -19.283656 -19.283656 3.2003092e-06 3.4525298e-05 -1.2742471e-05 -1.2181899e-05 -19.283656 0 1209995 -19.283656 -19.283656 4.5967595e-08 8.5114441e-07 -4.2425732e-07 -2.8898431e-07 -19.283656 0 Loop time of 3.8617 on 1 procs for 615 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2829180675 -19.2836564043 -19.2836564043 Force two-norm initial, final = 0.135137 2.23179e-08 Force max component initial, final = 0.130437 5.75214e-09 Final line search alpha, max atom move = 0.5 2.87607e-09 Iterations, force evaluations = 615 1229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7022 | 3.7022 | 3.7022 | 0.0 | 95.87 Neigh | 0.042112 | 0.042112 | 0.042112 | 0.0 | 1.09 Comm | 0.031188 | 0.031188 | 0.031188 | 0.0 | 0.81 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.02 Other | | 0.08541 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209995 -19.288864 -19.288864 -6.0425344 -6.6011541 5.3880703 -16.91452 -19.288864 0 1210000 -19.288994 -19.288994 6.0634584 3.7662894 17.951671 -3.5275857 -19.288994 0 1210100 -19.289082 -19.289082 -0.28923709 -0.18590335 -0.44461844 -0.23718946 -19.289082 0 1210200 -19.289083 -19.289083 -0.026646492 -0.033653113 -0.026588451 -0.019697911 -19.289083 0 1210300 -19.289083 -19.289083 -0.018657811 -0.025597455 -0.029053635 -0.0013223424 -19.289083 0 1210400 -19.289083 -19.289083 0.0037800504 -0.0027203147 0.0010028552 0.013057611 -19.289083 0 1210500 -19.289083 -19.289083 0.00027090872 3.4494304e-05 0.00025239584 0.00052583603 -19.289083 0 1210600 -19.289083 -19.289083 0.00036598064 0.00048772128 0.00035562359 0.00025459705 -19.289083 0 1210700 -19.289083 -19.289083 -1.3767487e-06 -4.5493816e-08 -1.6745e-06 -2.4102522e-06 -19.289083 0 1210726 -19.289083 -19.289083 -3.7120111e-05 -2.0103978e-05 -5.3856567e-05 -3.7399789e-05 -19.289083 0 Loop time of 4.62982 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2888638921 -19.2890829671 -19.2890829671 Force two-norm initial, final = 0.0807842 2.98228e-07 Force max component initial, final = 0.0710702 2.26222e-07 Final line search alpha, max atom move = 1 2.26222e-07 Iterations, force evaluations = 731 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4573 | 4.4573 | 4.4573 | 0.0 | 96.27 Neigh | 0.031039 | 0.031039 | 0.031039 | 0.0 | 0.67 Comm | 0.036911 | 0.036911 | 0.036911 | 0.0 | 0.80 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.02 Other | | 0.1036 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210726 -19.289388 -19.289388 -0.48898695 -8.0703769 7.2406931 -0.63727702 -19.289388 0 1210800 -19.289393 -19.289393 0.0074392194 0.030524855 -0.00027925721 -0.0079279391 -19.289393 0 1210900 -19.289393 -19.289393 -0.000355862 -0.0002109588 -0.0001771201 -0.00067950709 -19.289393 0 1211000 -19.289393 -19.289393 -1.1160972e-05 -6.0868952e-06 -2.1452274e-05 -5.9437475e-06 -19.289393 0 1211081 -19.289393 -19.289393 -2.7087582e-09 -4.2768292e-09 5.387871e-10 -4.3882325e-09 -19.289393 0 Loop time of 2.21877 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2893878004 -19.2893932742 -19.2893932742 Force two-norm initial, final = 0.0456307 3.82303e-09 Force max component initial, final = 0.0339032 7.4481e-10 Final line search alpha, max atom move = 0.5 3.72405e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1517 | 2.1517 | 2.1517 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016528 | 0.016528 | 0.016528 | 0.0 | 0.74 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.02 Other | | 0.05006 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211081 -19.285148 -19.285148 4.6852035 -8.5519615 8.5114229 14.096149 -19.285148 0 1211100 -19.285272 -19.285272 0.052311204 -0.064564109 0.2650704 -0.043572679 -19.285272 0 1211200 -19.285293 -19.285293 0.017350334 0.056028013 0.0054926072 -0.0094696179 -19.285293 0 1211300 -19.285293 -19.285293 0.030532678 -0.049398877 0.032589594 0.10840732 -19.285293 0 1211400 -19.285293 -19.285293 0.0058899576 -0.0042023033 0.0088869687 0.012985207 -19.285293 0 1211500 -19.285293 -19.285293 -0.0013673691 -0.0042534827 -0.0004218159 0.00057319119 -19.285293 0 1211600 -19.285293 -19.285293 -0.0004338696 -0.0047128775 0.00017291635 0.0032383524 -19.285293 0 1211700 -19.285293 -19.285293 -0.00036146145 -0.0038371329 0.0010613452 0.0016914033 -19.285293 0 1211800 -19.285293 -19.285293 -0.00061671347 -0.0016344585 0.00020543515 -0.00042111705 -19.285293 0 1211900 -19.285293 -19.285293 -2.2081566e-06 -4.6476252e-06 5.4846308e-07 -2.5253076e-06 -19.285293 0 1212000 -19.285293 -19.285293 8.0604116e-08 1.8118276e-07 1.8194099e-07 -1.2131139e-07 -19.285293 0 1212100 -19.285293 -19.285293 6.6925043e-09 4.5441212e-09 -7.9001515e-09 2.3433543e-08 -19.285293 0 1212136 -19.285293 -19.285293 1.2612538e-10 2.485891e-10 2.6464043e-10 -1.348534e-10 -19.285293 0 Loop time of 6.51523 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2851484109 -19.2852931297 -19.2852931297 Force two-norm initial, final = 0.0788124 5.12185e-12 Force max component initial, final = 0.0592163 1.19625e-12 Final line search alpha, max atom move = 0.5 5.98123e-13 Iterations, force evaluations = 1055 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2919 | 6.2919 | 6.2919 | 0.0 | 96.57 Neigh | 0.025529 | 0.025529 | 0.025529 | 0.0 | 0.39 Comm | 0.050703 | 0.050703 | 0.050703 | 0.0 | 0.78 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.00 Modify | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.02 Other | | 0.1457 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212136 -19.277955 -19.277955 8.6273897 -7.7984038 8.9330557 24.747517 -19.277955 0 1212200 -19.278345 -19.278345 0.77160545 1.2536433 0.22493627 0.83623682 -19.278345 0 1212300 -19.278356 -19.278356 -0.10638827 0.40675754 -0.25421095 -0.4717114 -19.278356 0 1212400 -19.278361 -19.278361 -0.14155758 -0.26975338 -0.044574191 -0.11034517 -19.278361 0 1212500 -19.278361 -19.278361 0.0026805404 -0.0055531699 0.0030452013 0.01054959 -19.278361 0 1212600 -19.278361 -19.278361 0.012590725 0.016999904 0.014075252 0.0066970185 -19.278361 0 1212700 -19.278361 -19.278361 0.0031663045 0.01094452 0.0023131446 -0.0037587515 -19.278361 0 1212729 -19.278361 -19.278361 -0.00044059419 4.3913691e-05 -0.00078749128 -0.00057820498 -19.278361 0 Loop time of 3.82379 on 1 procs for 593 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.277954733 -19.2783607099 -19.2783607099 Force two-norm initial, final = 0.11702 4.97471e-06 Force max component initial, final = 0.103975 3.30898e-06 Final line search alpha, max atom move = 1 3.30898e-06 Iterations, force evaluations = 593 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6661 | 3.6661 | 3.6661 | 0.0 | 95.88 Neigh | 0.039924 | 0.039924 | 0.039924 | 0.0 | 1.04 Comm | 0.031281 | 0.031281 | 0.031281 | 0.0 | 0.82 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.02 Other | | 0.0857 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212729 -19.269676 -19.269676 10.019747 -7.3653815 8.4512333 28.973388 -19.269676 0 1212800 -19.270209 -19.270209 -1.3914682 -2.2106055 -0.048544109 -1.9152549 -19.270209 0 1212900 -19.270226 -19.270226 -0.085501416 -0.27686038 0.12055573 -0.10019959 -19.270226 0 1213000 -19.270227 -19.270227 -0.015349555 0.061468269 0.096494698 -0.20401163 -19.270227 0 1213100 -19.270228 -19.270228 0.067135474 0.095648022 0.03486895 0.070889449 -19.270228 0 1213200 -19.270228 -19.270228 0.0048826048 0.017123338 0.031761804 -0.034237327 -19.270228 0 1213300 -19.270228 -19.270228 0.0036984755 0.0028986346 0.0068273041 0.0013694878 -19.270228 0 1213400 -19.270228 -19.270228 0.0023049308 0.0013732199 -0.0016498055 0.0071913779 -19.270228 0 1213500 -19.270228 -19.270228 -0.0015587188 -0.0019368378 -0.0037133789 0.00097406037 -19.270228 0 1213600 -19.270228 -19.270228 -3.9171062e-05 -2.4268077e-05 -2.7639273e-05 -6.5605836e-05 -19.270228 0 1213696 -19.270228 -19.270228 -4.3637214e-07 -6.0158683e-07 -4.4984623e-07 -2.5768334e-07 -19.270228 0 Loop time of 6.07464 on 1 procs for 967 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2696763824 -19.2702275961 -19.2702275961 Force two-norm initial, final = 0.132686 4.95067e-09 Force max component initial, final = 0.12176 2.52931e-09 Final line search alpha, max atom move = 1 2.52931e-09 Iterations, force evaluations = 967 1933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8559 | 5.8559 | 5.8559 | 0.0 | 96.40 Neigh | 0.033293 | 0.033293 | 0.033293 | 0.0 | 0.55 Comm | 0.047721 | 0.047721 | 0.047721 | 0.0 | 0.79 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.00 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.02 Other | | 0.1365 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213696 -19.261577 -19.261577 10.289097 -6.2405965 7.5181398 29.589749 -19.261577 0 1213700 -19.261636 -19.261636 -12.219046 -20.00552 -20.686819 4.0352021 -19.261636 0 1213800 -19.26212 -19.26212 -0.091133642 0.18035873 -0.040535374 -0.41322428 -19.26212 0 1213900 -19.26213 -19.26213 -0.020965977 -0.084415022 0.05577643 -0.034259339 -19.26213 0 1214000 -19.26213 -19.26213 -0.0671704 -0.16478617 0.031951135 -0.068676165 -19.26213 0 1214100 -19.26213 -19.26213 -0.00055520126 0.0024801723 0.0016159908 -0.005761767 -19.26213 0 1214200 -19.26213 -19.26213 -0.00064257825 -0.0012361552 -0.0010380662 0.00034648665 -19.26213 0 1214300 -19.26213 -19.26213 0.0021198839 0.0022431014 0.0018154419 0.0023011084 -19.26213 0 1214400 -19.26213 -19.26213 -1.9427874e-05 -0.0015043673 0.0017881154 -0.00034203174 -19.26213 0 1214425 -19.26213 -19.26213 -3.7596048e-07 1.1321898e-05 9.0438704e-06 -2.149365e-05 -19.26213 0 Loop time of 4.6624 on 1 procs for 729 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2615773159 -19.2621301383 -19.2621301383 Force two-norm initial, final = 0.13312 2.61928e-07 Force max component initial, final = 0.124387 9.03484e-08 Final line search alpha, max atom move = 0.5 4.51742e-08 Iterations, force evaluations = 729 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4917 | 4.4917 | 4.4917 | 0.0 | 96.34 Neigh | 0.030541 | 0.030541 | 0.030541 | 0.0 | 0.66 Comm | 0.036166 | 0.036166 | 0.036166 | 0.0 | 0.78 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.00 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.02 Other | | 0.1029 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214425 -19.254392 -19.254392 9.2324082 -5.1715016 6.1980371 26.670689 -19.254392 0 1214500 -19.25483 -19.25483 -0.026825012 -0.074109347 -0.097439472 0.091073783 -19.25483 0 1214600 -19.254841 -19.254841 0.027789358 0.042211483 0.037110673 0.0040459174 -19.254841 0 1214700 -19.254841 -19.254841 -0.046961081 -0.087323324 -0.03240175 -0.021158168 -19.254841 0 1214800 -19.254841 -19.254841 -0.017288092 0.0030549277 -0.0075584059 -0.047360798 -19.254841 0 1214900 -19.254841 -19.254841 -0.00086328285 -0.015334824 0.01005278 0.0026921947 -19.254841 0 1215000 -19.254841 -19.254841 -0.0071591929 -0.019090066 -0.014417232 0.012029719 -19.254841 0 1215100 -19.254841 -19.254841 -0.00067023506 0.010530791 -0.0074108677 -0.0051306283 -19.254841 0 1215200 -19.254841 -19.254841 -0.002857089 -0.009366584 -0.0088696697 0.0096649868 -19.254841 0 1215300 -19.254841 -19.254841 0.00074506744 9.2807656e-05 0.00091934047 0.0012230542 -19.254841 0 1215400 -19.254841 -19.254841 9.5826267e-05 0.00014046056 0.00019015231 -4.3134068e-05 -19.254841 0 1215482 -19.254841 -19.254841 -1.6040781e-07 1.044544e-07 -4.2494667e-07 -1.6073116e-07 -19.254841 0 Loop time of 6.62498 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2543919127 -19.2548413788 -19.2548413788 Force two-norm initial, final = 0.119093 1.41149e-07 Force max component initial, final = 0.112149 2.59233e-08 Final line search alpha, max atom move = 0.5 1.29616e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4024 | 6.4024 | 6.4024 | 0.0 | 96.64 Neigh | 0.023323 | 0.023323 | 0.023323 | 0.0 | 0.35 Comm | 0.050643 | 0.050643 | 0.050643 | 0.0 | 0.76 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0011554 | 0.0011554 | 0.0011554 | 0.0 | 0.02 Other | | 0.1472 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215482 -19.24849 -19.24849 7.7900309 -3.9270079 4.962687 22.334414 -19.24849 0 1215500 -19.248755 -19.248755 -0.21255019 -1.3862169 -0.27716968 1.025736 -19.248755 0 1215600 -19.2488 -19.2488 -0.13024883 0.041349972 -0.39131503 -0.040781418 -19.2488 0 1215700 -19.248803 -19.248803 -0.11933476 0.1330268 -0.12714245 -0.36388863 -19.248803 0 1215800 -19.248803 -19.248803 -0.018040418 0.00352705 0.016171809 -0.073820114 -19.248803 0 1215900 -19.248803 -19.248803 -0.0058236467 -0.011484372 -0.0040733135 -0.0019132545 -19.248803 0 1216000 -19.248803 -19.248803 -0.0022722991 -0.0062317813 -0.0010667052 0.00048158905 -19.248803 0 1216100 -19.248803 -19.248803 -0.00082398713 -0.0024718389 -0.00042834043 0.00042821791 -19.248803 0 1216200 -19.248803 -19.248803 -0.0004475397 -0.0002927064 -0.0010233215 -2.6591167e-05 -19.248803 0 1216222 -19.248803 -19.248803 -0.00017814854 -4.9422504e-05 -0.00035588433 -0.00012913878 -19.248803 0 Loop time of 4.6217 on 1 procs for 740 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2484899859 -19.2488031259 -19.2488031259 Force two-norm initial, final = 0.0992095 1.92682e-06 Force max component initial, final = 0.0939415 1.49721e-06 Final line search alpha, max atom move = 1 1.49721e-06 Iterations, force evaluations = 740 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4578 | 4.4578 | 4.4578 | 0.0 | 96.45 Neigh | 0.024521 | 0.024521 | 0.024521 | 0.0 | 0.53 Comm | 0.035594 | 0.035594 | 0.035594 | 0.0 | 0.77 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.02 Other | | 0.1028 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216222 -19.24407 -19.24407 5.8782286 -2.8892409 3.6741175 16.849809 -19.24407 0 1216300 -19.244247 -19.244247 -0.12233748 -0.35851436 -0.11527948 0.10678139 -19.244247 0 1216400 -19.244248 -19.244248 -0.00070221716 -0.006977041 -0.2013049 0.20617529 -19.244248 0 1216500 -19.244249 -19.244249 -0.018594188 0.11117164 -0.086210401 -0.080743802 -19.244249 0 1216600 -19.244249 -19.244249 0.00090490779 -9.3610306e-05 0.0050192732 -0.0022109395 -19.244249 0 1216700 -19.244249 -19.244249 0.0021292735 0.0035671406 0.0026444825 0.00017619756 -19.244249 0 1216800 -19.244249 -19.244249 0.012872193 -0.0085135869 0.035973943 0.011156223 -19.244249 0 1216900 -19.244249 -19.244249 0.0092608759 0.013088405 0.0035792189 0.011115004 -19.244249 0 1217000 -19.244249 -19.244249 -0.0011339694 -0.003117483 -0.0008334712 0.00054904607 -19.244249 0 1217100 -19.244249 -19.244249 0.00028882876 0.00028488551 -0.0016905913 0.0022721921 -19.244249 0 1217200 -19.244249 -19.244249 0.00084781337 0.00012504694 0.0010083676 0.0014100256 -19.244249 0 1217300 -19.244249 -19.244249 -1.1687337e-05 9.3586606e-05 4.9782621e-06 -0.00013362688 -19.244249 0 1217400 -19.244249 -19.244249 7.7649429e-06 -2.5108869e-05 2.2739424e-06 4.6129755e-05 -19.244249 0 1217500 -19.244249 -19.244249 -4.650729e-06 7.0625791e-06 -1.0459041e-06 -1.9968862e-05 -19.244249 0 1217600 -19.244249 -19.244249 7.5310491e-08 -4.3317809e-08 2.8428098e-09 2.6640647e-07 -19.244249 0 1217700 -19.244249 -19.244249 8.5939444e-10 1.0920346e-09 3.8485434e-10 1.1012944e-09 -19.244249 0 1217800 -19.244249 -19.244249 9.8110191e-11 2.4575449e-10 -8.9211475e-11 1.3778756e-10 -19.244249 0 1217802 -19.244249 -19.244249 3.9504007e-11 -2.9030111e-11 1.3422558e-10 1.3316551e-11 -19.244249 0 Loop time of 10.008 on 1 procs for 1580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2440702192 -19.2442493699 -19.2442493699 Force two-norm initial, final = 0.0747373 7.96907e-13 Force max component initial, final = 0.0708897 5.648e-13 Final line search alpha, max atom move = 1 5.648e-13 Iterations, force evaluations = 1580 3157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6904 | 9.6904 | 9.6904 | 0.0 | 96.83 Neigh | 0.014543 | 0.014543 | 0.014543 | 0.0 | 0.15 Comm | 0.075488 | 0.075488 | 0.075488 | 0.0 | 0.75 Output | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.00 Modify | 0.0017674 | 0.0017674 | 0.0017674 | 0.0 | 0.02 Other | | 0.2254 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43570 ave 43570 max 43570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43570 Ave neighs/atom = 375.603 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217802 -19.241206 -19.241206 3.7248475 -1.9733475 2.2450607 10.902829 -19.241206 0 1217900 -19.241281 -19.241281 -0.038933521 -0.13185583 0.055836818 -0.040781551 -19.241281 0 1218000 -19.241282 -19.241282 -0.078499757 -0.14815851 -0.052852325 -0.034488441 -19.241282 0 1218100 -19.241282 -19.241282 0.0099700089 -0.014025437 0.018933481 0.025001983 -19.241282 0 1218200 -19.241282 -19.241282 0.0016110614 0.022939874 -0.022750147 0.0046434572 -19.241282 0 1218300 -19.241282 -19.241282 -0.0082480193 -0.0073818442 -0.0097721087 -0.0075901049 -19.241282 0 1218400 -19.241282 -19.241282 0.00021085255 0.00055821171 0.00036176081 -0.00028741486 -19.241282 0 1218500 -19.241282 -19.241282 0.00015605024 -0.00035412114 -0.00037822951 0.0012005014 -19.241282 0 1218528 -19.241282 -19.241282 1.6587103e-05 2.537498e-05 1.0133194e-05 1.4253134e-05 -19.241282 0 Loop time of 4.61416 on 1 procs for 726 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2412056532 -19.2412817516 -19.2412817516 Force two-norm initial, final = 0.0483261 3.97867e-07 Force max component initial, final = 0.0458784 1.06791e-07 Final line search alpha, max atom move = 0.5 5.33957e-08 Iterations, force evaluations = 726 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4611 | 4.4611 | 4.4611 | 0.0 | 96.68 Neigh | 0.012977 | 0.012977 | 0.012977 | 0.0 | 0.28 Comm | 0.035306 | 0.035306 | 0.035306 | 0.0 | 0.77 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.02 Other | | 0.1038 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43618 ave 43618 max 43618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43618 Ave neighs/atom = 376.017 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218528 -19.239937 -19.239937 1.6464579 -0.94575936 0.9992931 4.88584 -19.239937 0 1218600 -19.239952 -19.239952 0.035703218 0.13132191 0.2628617 -0.28707395 -19.239952 0 1218700 -19.239952 -19.239952 0.003854193 0.023263575 0.036099172 -0.047800168 -19.239952 0 1218800 -19.239952 -19.239952 -0.0036134568 0.00052034041 0.0047697285 -0.016130439 -19.239952 0 1218900 -19.239952 -19.239952 -0.0036638503 -0.0058004431 -0.00078098575 -0.004410122 -19.239952 0 1219000 -19.239952 -19.239952 -5.5503137e-05 -2.9521971e-05 -0.00059374482 0.00045675738 -19.239952 0 1219091 -19.239952 -19.239952 -0.00066656591 -0.00079153549 -0.00026066954 -0.00094749271 -19.239952 0 Loop time of 3.56476 on 1 procs for 563 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2399369161 -19.2399524679 -19.2399524679 Force two-norm initial, final = 0.0216989 5.32142e-06 Force max component initial, final = 0.0205618 3.98744e-06 Final line search alpha, max atom move = 1 3.98744e-06 Iterations, force evaluations = 563 1125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4496 | 3.4496 | 3.4496 | 0.0 | 96.77 Neigh | 0.0070951 | 0.0070951 | 0.0070951 | 0.0 | 0.20 Comm | 0.027049 | 0.027049 | 0.027049 | 0.0 | 0.76 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.02 Other | | 0.0803 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43650 ave 43650 max 43650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43650 Ave neighs/atom = 376.293 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219091 -19.24026 -19.24026 -0.36712937 0.18124155 -0.2124582 -1.0701714 -19.24026 0 1219100 -19.240261 -19.240261 -0.11880581 -0.14043864 -0.0097271489 -0.20625164 -19.240261 0 1219200 -19.240261 -19.240261 -0.0074603314 -0.015632536 -0.0079666879 0.0012182295 -19.240261 0 1219300 -19.240261 -19.240261 -0.0031381979 -0.00520549 -0.0052481543 0.0010390507 -19.240261 0 1219371 -19.240261 -19.240261 -0.00069305498 -0.00047001904 -0.00050221359 -0.0011069323 -19.240261 0 Loop time of 1.75699 on 1 procs for 280 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2402604525 -19.2402611848 -19.2402611848 Force two-norm initial, final = 0.00472516 6.34527e-06 Force max component initial, final = 0.00450399 4.65871e-06 Final line search alpha, max atom move = 1 4.65871e-06 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7039 | 1.7039 | 1.7039 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013138 | 0.013138 | 0.013138 | 0.0 | 0.75 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.02 Other | | 0.03954 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43666 ave 43666 max 43666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43666 Ave neighs/atom = 376.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219371 -19.242183 -19.242183 -2.327744 1.1817568 -1.3003994 -6.8645893 -19.242183 0 1219400 -19.242212 -19.242212 -0.034155597 -0.033558958 -0.04417009 -0.024737743 -19.242212 0 1219500 -19.242215 -19.242215 0.0085017202 0.024913011 -0.023647992 0.024240142 -19.242215 0 1219600 -19.242215 -19.242215 0.0042503381 0.011672153 0.0026391877 -0.001560326 -19.242215 0 1219700 -19.242215 -19.242215 0.0011442435 0.0046839474 -0.0042117722 0.0029605552 -19.242215 0 1219748 -19.242215 -19.242215 -1.0206354e-06 2.2921422e-06 6.0243975e-07 -5.9564883e-06 -19.242215 0 Loop time of 2.27787 on 1 procs for 377 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2421834365 -19.2422148068 -19.2422148068 Force two-norm initial, final = 0.0302896 2.48256e-07 Force max component initial, final = 0.0288904 4.7826e-08 Final line search alpha, max atom move = 0.5 2.3913e-08 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1992 | 2.1992 | 2.1992 | 0.0 | 96.55 Neigh | 0.0092928 | 0.0092928 | 0.0092928 | 0.0 | 0.41 Comm | 0.017857 | 0.017857 | 0.017857 | 0.0 | 0.78 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.02 Other | | 0.05092 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43658 ave 43658 max 43658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43658 Ave neighs/atom = 376.362 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219748 -19.245695 -19.245695 -4.1623325 2.3189521 -2.4707577 -12.335192 -19.245695 0 1219800 -19.245795 -19.245795 0.016487441 -0.1499256 0.18806648 0.011321449 -19.245795 0 1219900 -19.245799 -19.245799 -0.0022268665 0.001842016 -0.037348969 0.028826354 -19.245799 0 1220000 -19.245799 -19.245799 -0.00024706209 -0.0028518582 -0.0011875635 0.0032982354 -19.245799 0 1220100 -19.245799 -19.245799 -0.0006244596 -0.00089861875 -0.00013627438 -0.00083848567 -19.245799 0 1220200 -19.245799 -19.245799 6.9653442e-05 -0.00033739276 0.00033024085 0.00021611223 -19.245799 0 1220300 -19.245799 -19.245799 -8.4081405e-05 6.7909336e-06 -5.2863559e-05 -0.00020617159 -19.245799 0 1220400 -19.245799 -19.245799 6.4415067e-05 0.00010660611 4.2139209e-06 8.2425168e-05 -19.245799 0 1220454 -19.245799 -19.245799 -1.9669241e-07 5.1314943e-07 -7.0681428e-07 -3.9641239e-07 -19.245799 0 Loop time of 4.38687 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.245695084 -19.2457989937 -19.2457989937 Force two-norm initial, final = 0.0546806 1.36576e-07 Force max component initial, final = 0.05191 2.81212e-08 Final line search alpha, max atom move = 0.5 1.40606e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2377 | 4.2377 | 4.2377 | 0.0 | 96.60 Neigh | 0.017054 | 0.017054 | 0.017054 | 0.0 | 0.39 Comm | 0.033381 | 0.033381 | 0.033381 | 0.0 | 0.76 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.02 Other | | 0.09778 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220454 -19.250729 -19.250729 -6.0351221 3.073336 -3.715981 -17.462721 -19.250729 0 1220500 -19.250926 -19.250926 -0.015203269 0.074540859 -0.72663194 0.60648127 -19.250926 0 1220600 -19.25094 -19.25094 -0.026847225 -0.011980463 0.10154027 -0.17010148 -19.25094 0 1220700 -19.250941 -19.250941 0.016600058 0.031858863 0.030970258 -0.013028947 -19.250941 0 1220800 -19.250941 -19.250941 0.013622909 0.009184564 0.022309514 0.0093746476 -19.250941 0 1220900 -19.250941 -19.250941 -0.0017451296 -0.0031139402 -0.0017127379 -0.00040871057 -19.250941 0 1221000 -19.250941 -19.250941 -0.00080638135 -0.0036857166 -0.0018315547 0.0030981272 -19.250941 0 1221032 -19.250941 -19.250941 -0.00015813014 -0.00013370382 0.00030710305 -0.00064778965 -19.250941 0 Loop time of 3.64759 on 1 procs for 578 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2507286907 -19.2509406621 -19.2509406621 Force two-norm initial, final = 0.0774316 3.71961e-06 Force max component initial, final = 0.0734777 2.72575e-06 Final line search alpha, max atom move = 1 2.72575e-06 Iterations, force evaluations = 578 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5051 | 3.5051 | 3.5051 | 0.0 | 96.09 Neigh | 0.032163 | 0.032163 | 0.032163 | 0.0 | 0.88 Comm | 0.028981 | 0.028981 | 0.028981 | 0.0 | 0.79 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.02 Other | | 0.08058 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221032 -19.257151 -19.257151 -7.4119486 4.0396011 -4.8044217 -21.471025 -19.257151 0 1221100 -19.257457 -19.257457 -1.1344482 0.67856918 -3.109936 -0.97197765 -19.257457 0 1221200 -19.257488 -19.257488 0.41424646 0.76322949 0.42492274 0.054587141 -19.257488 0 1221300 -19.257491 -19.257491 0.010813277 0.01255762 0.26576596 -0.24588375 -19.257491 0 1221400 -19.257491 -19.257491 0.039343396 -0.096231288 0.39402224 -0.17976076 -19.257491 0 1221500 -19.257491 -19.257491 0.0071826922 0.0092719084 0.0055475248 0.0067286432 -19.257491 0 1221564 -19.257491 -19.257491 0.0003066412 0.00060348086 -0.00027387311 0.00059031586 -19.257491 0 Loop time of 3.4083 on 1 procs for 532 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2571514496 -19.2574913893 -19.2574913893 Force two-norm initial, final = 0.0956457 3.84827e-06 Force max component initial, final = 0.090325 2.53791e-06 Final line search alpha, max atom move = 1 2.53791e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2361 | 3.2361 | 3.2361 | 0.0 | 94.95 Neigh | 0.067585 | 0.067585 | 0.067585 | 0.0 | 1.98 Comm | 0.029367 | 0.029367 | 0.029367 | 0.0 | 0.86 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.02 Other | | 0.07459 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43514 ave 43514 max 43514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43514 Ave neighs/atom = 375.121 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221564 -19.264709 -19.264709 -8.7108757 4.7556234 -5.9830408 -24.90521 -19.264709 0 1221600 -19.265136 -19.265136 -2.2290254 -1.4354225 -2.8692846 -2.3823691 -19.265136 0 1221700 -19.265162 -19.265162 0.18900038 0.33433219 -0.017187848 0.2498568 -19.265162 0 1221800 -19.265163 -19.265163 0.12596418 0.06784398 0.082387719 0.22766083 -19.265163 0 1221900 -19.265164 -19.265164 0.029761772 -0.083089294 0.092944303 0.079430306 -19.265164 0 1222000 -19.265166 -19.265166 -0.00098984667 -0.0059015362 -0.00082664883 0.003758645 -19.265166 0 1222100 -19.265166 -19.265166 0.00038256512 4.0861862e-06 0.00042542274 0.00071818643 -19.265166 0 1222200 -19.265166 -19.265166 0.0016660407 0.0017510701 0.0019269651 0.001320087 -19.265166 0 1222249 -19.265166 -19.265166 2.0367651e-05 -4.8368729e-06 0.00021282898 -0.00014688915 -19.265166 0 Loop time of 4.34301 on 1 procs for 685 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.264709406 -19.2651663095 -19.2651663095 Force two-norm initial, final = 0.111344 1.20316e-06 Force max component initial, final = 0.104745 8.94893e-07 Final line search alpha, max atom move = 1 8.94893e-07 Iterations, force evaluations = 685 1369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1731 | 4.1731 | 4.1731 | 0.0 | 96.09 Neigh | 0.037131 | 0.037131 | 0.037131 | 0.0 | 0.85 Comm | 0.03462 | 0.03462 | 0.03462 | 0.0 | 0.80 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.00 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.02 Other | | 0.09723 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43562 ave 43562 max 43562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43562 Ave neighs/atom = 375.534 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222249 -19.272904 -19.272904 -9.2346985 5.7807854 -6.8982516 -26.586629 -19.272904 0 1222300 -19.273396 -19.273396 -0.60455632 -1.1426138 -1.1265683 0.45551314 -19.273396 0 1222400 -19.273418 -19.273418 -0.1579013 -0.57494921 0.56468491 -0.46343961 -19.273418 0 1222500 -19.273423 -19.273423 0.023403664 -0.096110931 0.25511047 -0.088788542 -19.273423 0 1222600 -19.273425 -19.273425 -0.079675927 -0.089329788 -0.06627734 -0.083420653 -19.273425 0 1222700 -19.273427 -19.273427 0.018832829 0.0064162492 0.028477971 0.021604267 -19.273427 0 1222800 -19.273427 -19.273427 0.041992859 -0.0209515 0.058052191 0.088877885 -19.273427 0 1222900 -19.273427 -19.273427 -0.00032637711 -0.00066404415 -3.4975695e-05 -0.00028011147 -19.273427 0 1222963 -19.273427 -19.273427 -1.9604301e-05 -2.133461e-05 -6.8983302e-06 -3.0579964e-05 -19.273427 0 Loop time of 4.51561 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2729041158 -19.2734268781 -19.2734268781 Force two-norm initial, final = 0.119896 6.77957e-07 Force max component initial, final = 0.111784 1.60928e-07 Final line search alpha, max atom move = 0.5 8.04642e-08 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.329 | 4.329 | 4.329 | 0.0 | 95.87 Neigh | 0.047776 | 0.047776 | 0.047776 | 0.0 | 1.06 Comm | 0.037078 | 0.037078 | 0.037078 | 0.0 | 0.82 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.00 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.02 Other | | 0.1008 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43562 ave 43562 max 43562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43562 Ave neighs/atom = 375.534 Neighbor list builds = 51 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222963 -19.280847 -19.280847 -8.7113012 6.7441405 -7.667499 -25.210545 -19.280847 0 1223000 -19.281299 -19.281299 -0.22140289 -0.54089404 -0.13135149 0.0080368723 -19.281299 0 1223100 -19.281324 -19.281324 -0.077395847 -0.089434743 0.082236296 -0.22498909 -19.281324 0 1223200 -19.281325 -19.281325 0.021519999 0.019317574 0.05895177 -0.013709349 -19.281325 0 1223300 -19.281325 -19.281325 0.04554068 0.058810684 0.02756562 0.050245738 -19.281325 0 1223400 -19.281325 -19.281325 -0.01074569 -0.0093555646 -0.012159507 -0.010721998 -19.281325 0 1223500 -19.281325 -19.281325 -0.0034126981 0.00023177816 0.0023132365 -0.012783109 -19.281325 0 1223600 -19.281325 -19.281325 -0.00080323514 1.8495179e-05 -0.00013892513 -0.0022892755 -19.281325 0 1223700 -19.281325 -19.281325 -0.0037043113 -0.0026031301 -0.0039354256 -0.0045743783 -19.281325 0 1223800 -19.281325 -19.281325 0.00087451112 0.0028716477 -0.0025593734 0.0023112591 -19.281325 0 1223900 -19.281325 -19.281325 3.5274436e-05 0.00086926535 0.0001487335 -0.00091217554 -19.281325 0 1224000 -19.281325 -19.281325 -0.00023427447 -0.00019293258 0.00010788905 -0.00061777988 -19.281325 0 1224084 -19.281325 -19.281325 -0.0018997539 -0.0012951544 -0.0018566155 -0.0025474918 -19.281325 0 Loop time of 7.03273 on 1 procs for 1121 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2808473669 -19.2813253516 -19.2813253516 Force two-norm initial, final = 0.116106 1.43352e-05 Force max component initial, final = 0.105966 1.07085e-05 Final line search alpha, max atom move = 1 1.07085e-05 Iterations, force evaluations = 1121 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7907 | 6.7907 | 6.7907 | 0.0 | 96.56 Neigh | 0.027801 | 0.027801 | 0.027801 | 0.0 | 0.40 Comm | 0.054446 | 0.054446 | 0.054446 | 0.0 | 0.77 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.00 Modify | 0.0012412 | 0.0012412 | 0.0012412 | 0.0 | 0.02 Other | | 0.1583 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43577 ave 43577 max 43577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43577 Ave neighs/atom = 375.664 Neighbor list builds = 31 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224084 -19.287173 -19.287173 -6.8291167 7.3398518 -8.0893221 -19.73788 -19.287173 0 1224100 -19.287416 -19.287416 -0.77071327 0.4947418 -2.3311528 -0.47572883 -19.287416 0 1224200 -19.287468 -19.287468 0.042990155 0.14488948 -0.07778859 0.061869575 -19.287468 0 1224300 -19.287468 -19.287468 -0.12236734 -0.06626696 -0.23624478 -0.064590276 -19.287468 0 1224400 -19.287469 -19.287469 -0.096946165 -0.17263479 -0.091652517 -0.026551188 -19.287469 0 1224500 -19.287469 -19.287469 0.027693488 0.020916702 0.016471707 0.045692055 -19.287469 0 1224600 -19.287469 -19.287469 -0.0086193014 -0.001983819 -0.0069160742 -0.016958011 -19.287469 0 1224700 -19.287469 -19.287469 0.0013539341 -0.00063538258 0.001350932 0.003346253 -19.287469 0 1224800 -19.287469 -19.287469 0.0003568065 0.00048603804 0.0002551558 0.00032922567 -19.287469 0 1224892 -19.287469 -19.287469 4.9971869e-05 7.7472954e-05 -2.855042e-05 0.00010099307 -19.287469 0 Loop time of 5.07248 on 1 procs for 808 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2871726935 -19.2874686998 -19.2874686998 Force two-norm initial, final = 0.0961299 5.63422e-07 Force max component initial, final = 0.0829398 4.24405e-07 Final line search alpha, max atom move = 1 4.24405e-07 Iterations, force evaluations = 808 1613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9019 | 4.9019 | 4.9019 | 0.0 | 96.64 Neigh | 0.016939 | 0.016939 | 0.016939 | 0.0 | 0.33 Comm | 0.038841 | 0.038841 | 0.038841 | 0.0 | 0.77 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.02 Other | | 0.1137 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43606 ave 43606 max 43606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43606 Ave neighs/atom = 375.914 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224892 -19.290093 -19.290093 -2.9524744 7.8986175 -7.7736802 -8.9823604 -19.290093 0 1224900 -19.290139 -19.290139 -0.43770262 -0.19551988 -0.57148595 -0.54610203 -19.290139 0 1225000 -19.290158 -19.290158 -0.14613213 -0.084612474 -0.18381079 -0.16997313 -19.290158 0 1225100 -19.290158 -19.290158 -0.0078195595 -0.041770872 0.02155981 -0.0032476166 -19.290158 0 1225200 -19.290158 -19.290158 0.035391984 0.013323983 0.029457563 0.063394406 -19.290158 0 1225300 -19.290158 -19.290158 -0.00098590848 -0.00064361719 -0.0026099684 0.00029586018 -19.290158 0 1225400 -19.290158 -19.290158 -0.00019531191 -0.0004271103 -0.00022832663 6.950119e-05 -19.290158 0 1225418 -19.290158 -19.290158 -7.063024e-05 -0.00011947187 6.8438184e-05 -0.00016085703 -19.290158 0 Loop time of 3.26267 on 1 procs for 526 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2900928306 -19.2901581821 -19.2901581821 Force two-norm initial, final = 0.0603774 1.16698e-06 Force max component initial, final = 0.0377365 6.75814e-07 Final line search alpha, max atom move = 1 6.75814e-07 Iterations, force evaluations = 526 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1533 | 3.1533 | 3.1533 | 0.0 | 96.65 Neigh | 0.010295 | 0.010295 | 0.010295 | 0.0 | 0.32 Comm | 0.025249 | 0.025249 | 0.025249 | 0.0 | 0.77 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.02 Other | | 0.07309 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43590 ave 43590 max 43590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43590 Ave neighs/atom = 375.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225418 -19.287987 -19.287987 2.6459562 7.8301598 -6.6885484 6.7962572 -19.287987 0 1225500 -19.288023 -19.288023 -0.096225355 -0.099242855 -0.13821391 -0.051219299 -19.288023 0 1225600 -19.288023 -19.288023 -0.0080952643 -0.014100835 -0.038298947 0.028113988 -19.288023 0 1225700 -19.288023 -19.288023 0.0014538553 0.0014201505 -0.00033367958 0.003275095 -19.288023 0 1225766 -19.288023 -19.288023 -0.00074077422 -0.00069130885 -0.00056525481 -0.000965759 -19.288023 0 Loop time of 2.19012 on 1 procs for 348 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2879871718 -19.2880233512 -19.2880233512 Force two-norm initial, final = 0.0521277 7.56161e-06 Force max component initial, final = 0.032893 4.05693e-06 Final line search alpha, max atom move = 1 4.05693e-06 Iterations, force evaluations = 348 695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1217 | 2.1217 | 2.1217 | 0.0 | 96.87 Neigh | 0.0034647 | 0.0034647 | 0.0034647 | 0.0 | 0.16 Comm | 0.016235 | 0.016235 | 0.016235 | 0.0 | 0.74 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.02 Other | | 0.04829 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43566 ave 43566 max 43566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43566 Ave neighs/atom = 375.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225766 -19.280398 -19.280398 8.9751936 6.9419043 -4.956127 24.939803 -19.280398 0 1225800 -19.280779 -19.280779 0.29702925 0.11840216 0.39632561 0.37635998 -19.280779 0 1225900 -19.280811 -19.280811 0.052374951 0.51839876 0.059411378 -0.42068529 -19.280811 0 1226000 -19.280811 -19.280811 -0.025901106 -0.023374302 -0.038053899 -0.016275116 -19.280811 0 1226100 -19.280811 -19.280811 9.3473326e-05 0.00070040435 0.00067601506 -0.0010959994 -19.280811 0 1226112 -19.280811 -19.280811 -0.00018426169 -0.0002719129 -0.00019761941 -8.3252752e-05 -19.280811 0 Loop time of 2.19919 on 1 procs for 346 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.280398354 -19.28081137 -19.28081137 Force two-norm initial, final = 0.112585 1.62513e-06 Force max component initial, final = 0.104775 1.14259e-06 Final line search alpha, max atom move = 1 1.14259e-06 Iterations, force evaluations = 346 691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0935 | 2.0935 | 2.0935 | 0.0 | 95.20 Neigh | 0.038515 | 0.038515 | 0.038515 | 0.0 | 1.75 Comm | 0.018672 | 0.018672 | 0.018672 | 0.0 | 0.85 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.00 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.02 Other | | 0.04799 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43542 ave 43542 max 43542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43542 Ave neighs/atom = 375.362 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226112 -19.268549 -19.268549 14.553461 5.4552451 -2.9734736 41.178611 -19.268549 0 1226200 -19.269571 -19.269571 0.14418132 -0.25337309 0.80253821 -0.11662118 -19.269571 0 1226300 -19.269604 -19.269604 -0.080142301 -0.09325836 0.018558381 -0.16572692 -19.269604 0 1226400 -19.269605 -19.269605 0.035876418 0.24364932 -0.14338082 0.0073607505 -19.269605 0 1226500 -19.269605 -19.269605 -0.0056509337 -0.0055382095 -0.011140147 -0.00027444522 -19.269605 0 1226600 -19.269605 -19.269605 0.00012050248 0.00010964004 9.3080561e-05 0.00015878683 -19.269605 0 1226700 -19.269605 -19.269605 3.7757314e-07 2.0708027e-06 6.7988133e-06 -7.7368967e-06 -19.269605 0 1226800 -19.269605 -19.269605 -2.4233112e-06 -4.8470012e-06 -3.7212297e-06 1.2982972e-06 -19.269605 0 1226824 -19.269605 -19.269605 1.3439809e-08 2.8160343e-08 1.8693041e-09 1.0289782e-08 -19.269605 0 Loop time of 4.60023 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2685492609 -19.2696045661 -19.2696045661 Force two-norm initial, final = 0.178122 7.68538e-10 Force max component initial, final = 0.17304 1.48604e-10 Final line search alpha, max atom move = 0.5 7.43021e-11 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4139 | 4.4139 | 4.4139 | 0.0 | 95.95 Neigh | 0.046977 | 0.046977 | 0.046977 | 0.0 | 1.02 Comm | 0.036889 | 0.036889 | 0.036889 | 0.0 | 0.80 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.02 Other | | 0.1015 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43490 ave 43490 max 43490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43490 Ave neighs/atom = 374.914 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226824 -19.254575 -19.254575 17.673573 3.0387473 -1.5375556 51.519528 -19.254575 0 1226900 -19.256099 -19.256099 -0.40701459 -0.79958853 -1.0279625 0.60650724 -19.256099 0 1227000 -19.256154 -19.256154 -0.12809338 -0.39457061 0.082725731 -0.072435269 -19.256154 0 1227100 -19.256155 -19.256155 -0.039803947 0.019844488 -0.030710511 -0.10854582 -19.256155 0 1227200 -19.256156 -19.256156 -0.033593837 -0.082799387 -0.13420973 0.11622761 -19.256156 0 1227300 -19.256157 -19.256157 0.0004315718 0.01156549 -0.0060879216 -0.0041828526 -19.256157 0 1227400 -19.256157 -19.256157 0.00088490886 0.0055719158 0.059746934 -0.062664123 -19.256157 0 1227500 -19.256157 -19.256157 -0.0014441566 -0.0068798423 0.0013969362 0.0011504361 -19.256157 0 1227600 -19.256157 -19.256157 -0.0011947347 -0.0013166764 -0.0015583453 -0.00070918241 -19.256157 0 1227700 -19.256157 -19.256157 -1.7092657e-05 -0.00011964046 -9.7622304e-05 0.00016598479 -19.256157 0 1227800 -19.256157 -19.256157 0.00026399529 0.00018830358 0.00024200189 0.00036168038 -19.256157 0 1227900 -19.256157 -19.256157 2.7331967e-06 0.00013659302 -0.00013187386 3.4804275e-06 -19.256157 0 1228000 -19.256157 -19.256157 1.1700664e-06 -3.8033717e-05 3.7586168e-05 3.9577485e-06 -19.256157 0 1228035 -19.256157 -19.256157 5.2013096e-08 -2.5530197e-07 2.8658044e-07 1.2476082e-07 -19.256157 0 Loop time of 7.70814 on 1 procs for 1211 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2545753183 -19.2561565718 -19.2561565718 Force two-norm initial, final = 0.220936 2.57928e-09 Force max component initial, final = 0.216582 1.20533e-09 Final line search alpha, max atom move = 1 1.20533e-09 Iterations, force evaluations = 1211 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.413 | 7.413 | 7.413 | 0.0 | 96.17 Neigh | 0.062573 | 0.062573 | 0.062573 | 0.0 | 0.81 Comm | 0.060641 | 0.060641 | 0.060641 | 0.0 | 0.79 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0013652 | 0.0013652 | 0.0013652 | 0.0 | 0.02 Other | | 0.1702 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228035 -19.240301 -19.240301 18.790743 0.87187348 -0.41514108 55.915497 -19.240301 0 1228100 -19.242054 -19.242054 -0.62840049 -0.34383349 2.076159 -3.617527 -19.242054 0 1228200 -19.2421 -19.2421 0.025059635 -0.034997249 -0.057974602 0.16815076 -19.2421 0 1228300 -19.2421 -19.2421 -0.023953448 -0.024917007 -0.026166578 -0.020776761 -19.2421 0 1228400 -19.2421 -19.2421 0.0020396882 0.0016097636 0.0012905724 0.0032187286 -19.2421 0 1228500 -19.2421 -19.2421 0.0031633632 -0.0018091206 0.013199638 -0.0019004281 -19.2421 0 1228600 -19.2421 -19.2421 -0.0055465854 -0.0049522875 -0.0066772162 -0.0050102526 -19.2421 0 1228700 -19.2421 -19.2421 0.0010810612 0.0097473289 -0.008402359 0.0018982135 -19.2421 0 1228800 -19.2421 -19.2421 -0.00015133215 0.00097251713 -0.0010625396 -0.00036397399 -19.2421 0 1228900 -19.2421 -19.2421 -0.00015930235 -4.9944032e-05 -0.00049212384 6.4160838e-05 -19.2421 0 1229000 -19.2421 -19.2421 0.00078121414 0.0011378949 0.00050185981 0.00070388768 -19.2421 0 1229100 -19.2421 -19.2421 -1.8734455e-05 -1.2317875e-05 -2.5119544e-05 -1.8765948e-05 -19.2421 0 1229199 -19.2421 -19.2421 -1.7340119e-06 -1.0404513e-05 -4.055102e-06 9.2575795e-06 -19.2421 0 Loop time of 7.30788 on 1 procs for 1164 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.240300943 -19.2421001003 -19.2421001003 Force two-norm initial, final = 0.239314 6.22214e-08 Force max component initial, final = 0.23518 4.37906e-08 Final line search alpha, max atom move = 1 4.37906e-08 Iterations, force evaluations = 1164 2323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0238 | 7.0238 | 7.0238 | 0.0 | 96.11 Neigh | 0.060456 | 0.060456 | 0.060456 | 0.0 | 0.83 Comm | 0.058673 | 0.058673 | 0.058673 | 0.0 | 0.80 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0012393 | 0.0012393 | 0.0012393 | 0.0 | 0.02 Other | | 0.1634 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229199 -19.226851 -19.226851 18.287909 -0.8094788 0.39093451 55.282272 -19.226851 0 1229200 -19.226939 -19.226939 -10.513111 -13.440033 -12.650397 -5.4489017 -19.226939 0 1229300 -19.228548 -19.228548 -0.29314663 -0.72861303 0.08430193 -0.23512878 -19.228548 0 1229400 -19.228567 -19.228567 0.12737419 -0.16104912 0.066704739 0.47646695 -19.228567 0 1229500 -19.228572 -19.228572 1.0484059 1.0011379 0.69785102 1.4462288 -19.228572 0 1229600 -19.228578 -19.228578 0.19922276 0.21755213 0.060395316 0.31972084 -19.228578 0 1229700 -19.228578 -19.228578 -0.098199866 -0.077673942 -0.14014359 -0.076782066 -19.228578 0 1229800 -19.228578 -19.228578 0.048292448 0.039235084 0.016576671 0.089065589 -19.228578 0 1229900 -19.228578 -19.228578 0.032164673 0.01394313 0.028819577 0.053731312 -19.228578 0 1230000 -19.228578 -19.228578 0.014710747 0.009626684 0.022698856 0.011806701 -19.228578 0 1230100 -19.228578 -19.228578 0.00018009011 0.00015188412 3.925902e-05 0.0003491272 -19.228578 0 1230200 -19.228578 -19.228578 0.00056190551 0.00079637236 -0.00034184658 0.0012311908 -19.228578 0 1230300 -19.228578 -19.228578 -3.7026243e-05 -6.0064716e-05 -2.0572665e-05 -3.0441349e-05 -19.228578 0 1230314 -19.228578 -19.228578 7.8254659e-08 2.7394812e-06 -3.688572e-06 1.1838548e-06 -19.228578 0 Loop time of 7.05522 on 1 procs for 1115 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2268507428 -19.2285782522 -19.2285782522 Force two-norm initial, final = 0.236621 5.55123e-08 Force max component initial, final = 0.232645 1.55303e-08 Final line search alpha, max atom move = 0.5 7.76516e-09 Iterations, force evaluations = 1115 2229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7807 | 6.7807 | 6.7807 | 0.0 | 96.11 Neigh | 0.058571 | 0.058571 | 0.058571 | 0.0 | 0.83 Comm | 0.056404 | 0.056404 | 0.056404 | 0.0 | 0.80 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0011969 | 0.0011969 | 0.0011969 | 0.0 | 0.02 Other | | 0.158 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 70 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230314 -19.214734 -19.214734 17.062696 -1.7175316 0.77931314 52.126307 -19.214734 0 1230400 -19.216197 -19.216197 0.29238427 0.37534727 0.21717424 0.28463129 -19.216197 0 1230500 -19.216237 -19.216237 -0.068069409 -0.10750393 -0.092640898 -0.0040634015 -19.216237 0 1230600 -19.216238 -19.216238 -0.010678973 -0.020719302 -0.0065322502 -0.0047853661 -19.216238 0 1230700 -19.216238 -19.216238 -0.00060211464 0.005317521 -0.0096622086 0.0025383437 -19.216238 0 1230800 -19.216238 -19.216238 -0.0048413625 -0.0085645517 0.00022191981 -0.0061814555 -19.216238 0 1230900 -19.216238 -19.216238 0.0036584643 0.0080247632 0.0065441034 -0.0035934738 -19.216238 0 1231000 -19.216238 -19.216238 0.0007227007 -0.00034814702 0.00016230535 0.0023539438 -19.216238 0 1231028 -19.216238 -19.216238 -7.6511844e-07 -2.8383388e-06 2.5898911e-07 2.8399436e-07 -19.216238 0 Loop time of 4.47534 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2147342207 -19.216237933 -19.216237933 Force two-norm initial, final = 0.223172 5.62619e-07 Force max component initial, final = 0.219485 1.1873e-07 Final line search alpha, max atom move = 0.5 5.93651e-08 Iterations, force evaluations = 714 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2746 | 4.2746 | 4.2746 | 0.0 | 95.51 Neigh | 0.061951 | 0.061951 | 0.061951 | 0.0 | 1.38 Comm | 0.037793 | 0.037793 | 0.037793 | 0.0 | 0.84 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.02 Other | | 0.1 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 64 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231028 -19.219561 -19.219561 -4.1731543 -0.94768731 1.1660992 -12.737875 -19.219561 0 1231100 -19.219667 -19.219667 -0.18000353 -0.057816435 -0.3616944 -0.12049976 -19.219667 0 1231200 -19.219668 -19.219668 0.10829675 0.22636284 0.11640443 -0.017877024 -19.219668 0 1231300 -19.219668 -19.219668 -0.010760733 -0.040527155 -0.062432139 0.070677094 -19.219668 0 1231400 -19.219668 -19.219668 -0.01072441 -0.013649926 -0.0089280663 -0.0095952392 -19.219668 0 1231500 -19.219668 -19.219668 0.00063793722 -0.0068698611 -0.00028632957 0.0090700024 -19.219668 0 1231600 -19.219668 -19.219668 -0.0020164901 -0.0030185631 -0.0011369329 -0.0018939744 -19.219668 0 1231700 -19.219668 -19.219668 -4.4907677e-05 -0.00044952756 0.00097057535 -0.00065577083 -19.219668 0 1231749 -19.219668 -19.219668 -7.3749218e-06 -1.8279004e-05 -4.0901905e-05 3.7056143e-05 -19.219668 0 Loop time of 4.48354 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2195607347 -19.2196682652 -19.2196682652 Force two-norm initial, final = 0.0548858 1.42358e-06 Force max component initial, final = 0.0536639 3.4204e-07 Final line search alpha, max atom move = 0.5 1.7102e-07 Iterations, force evaluations = 721 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3331 | 4.3331 | 4.3331 | 0.0 | 96.64 Neigh | 0.014416 | 0.014416 | 0.014416 | 0.0 | 0.32 Comm | 0.034463 | 0.034463 | 0.034463 | 0.0 | 0.77 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.00 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.02 Other | | 0.1006 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231749 -19.207662 -19.207662 14.952262 -2.2678949 1.2055905 45.919091 -19.207662 0 1231800 -19.208772 -19.208772 -1.1594595 -3.6636399 1.535133 -1.3498716 -19.208772 0 1231900 -19.208842 -19.208842 0.0093846874 0.0013431322 0.0073133589 0.019497571 -19.208842 0 1232000 -19.208842 -19.208842 -0.014849345 -0.010931026 -0.023811094 -0.0098059173 -19.208842 0 1232100 -19.208842 -19.208842 -0.0013692678 -0.0015481632 -0.0014385681 -0.0011210721 -19.208842 0 1232200 -19.208842 -19.208842 0.001180436 0.0024190238 0.002135349 -0.0010130649 -19.208842 0 1232300 -19.208842 -19.208842 0.0013640368 0.00018064306 0.00066504305 0.0032464242 -19.208842 0 1232400 -19.208842 -19.208842 -0.00094594561 -0.0015933888 -0.0022767095 0.0010322616 -19.208842 0 1232413 -19.208842 -19.208842 0.001917493 0.0016949088 0.0020809902 0.00197658 -19.208842 0 Loop time of 4.16754 on 1 procs for 664 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2076624347 -19.2088419007 -19.2088419007 Force two-norm initial, final = 0.196807 1.4083e-05 Force max component initial, final = 0.193425 8.76957e-06 Final line search alpha, max atom move = 1 8.76957e-06 Iterations, force evaluations = 664 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9971 | 3.9971 | 3.9971 | 0.0 | 95.91 Neigh | 0.041836 | 0.041836 | 0.041836 | 0.0 | 1.00 Comm | 0.034174 | 0.034174 | 0.034174 | 0.0 | 0.82 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.02 Other | | 0.09358 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 45 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232413 -19.198684 -19.198684 12.61733 -2.8350683 1.0653032 39.621755 -19.198684 0 1232500 -19.199548 -19.199548 -0.37257847 1.5546057 -0.98003757 -1.6923035 -19.199548 0 1232600 -19.199569 -19.199569 -0.058804412 -0.082853578 -0.053832434 -0.039727224 -19.199569 0 1232700 -19.19957 -19.19957 0.056374476 0.047678077 0.05665093 0.064794421 -19.19957 0 1232800 -19.19957 -19.19957 -8.8746471e-05 -0.00049489026 -7.4426059e-06 0.00023609345 -19.19957 0 1232900 -19.19957 -19.19957 -0.0014800696 -0.00059689213 -0.0013553516 -0.0024879649 -19.19957 0 1233000 -19.19957 -19.19957 9.0925833e-06 4.8545428e-06 1.5838512e-05 6.5846955e-06 -19.19957 0 1233100 -19.19957 -19.19957 -8.6932106e-07 -7.8441284e-07 -4.7495818e-07 -1.3485922e-06 -19.19957 0 1233119 -19.19957 -19.19957 -1.1798729e-09 7.1438137e-09 -1.1143714e-08 4.6028114e-10 -19.19957 0 Loop time of 4.40271 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1986838977 -19.1995698859 -19.1995698859 Force two-norm initial, final = 0.170079 6.03114e-10 Force max component initial, final = 0.16698 1.5963e-10 Final line search alpha, max atom move = 0.5 7.98148e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2263 | 4.2263 | 4.2263 | 0.0 | 95.99 Neigh | 0.042206 | 0.042206 | 0.042206 | 0.0 | 0.96 Comm | 0.035088 | 0.035088 | 0.035088 | 0.0 | 0.80 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.02 Other | | 0.09812 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233119 -19.191246 -19.191246 10.444975 -2.6511821 0.84830667 33.137802 -19.191246 0 1233200 -19.191861 -19.191861 1.7587565 3.4356863 2.7299345 -0.88935119 -19.191861 0 1233300 -19.19187 -19.19187 0.033798982 0.039645029 -0.025668192 0.087420109 -19.19187 0 1233400 -19.19187 -19.19187 0.038724792 0.086606619 -0.033418 0.062985758 -19.19187 0 1233500 -19.191871 -19.191871 -0.028627111 -0.0038440233 -0.082633374 0.00059606462 -19.191871 0 1233600 -19.191871 -19.191871 -0.0058734912 0.0051725072 -0.0099577889 -0.012835192 -19.191871 0 1233700 -19.191871 -19.191871 0.0019142712 0.0027747608 0.0010588935 0.0019091594 -19.191871 0 1233781 -19.191871 -19.191871 4.6842023e-05 6.4199448e-05 4.2584836e-05 3.3741785e-05 -19.191871 0 Loop time of 4.19951 on 1 procs for 662 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1912457994 -19.1918707751 -19.1918707751 Force two-norm initial, final = 0.142344 3.8167e-07 Force max component initial, final = 0.139714 2.70786e-07 Final line search alpha, max atom move = 1 2.70786e-07 Iterations, force evaluations = 662 1323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0257 | 4.0257 | 4.0257 | 0.0 | 95.86 Neigh | 0.045777 | 0.045777 | 0.045777 | 0.0 | 1.09 Comm | 0.03404 | 0.03404 | 0.03404 | 0.0 | 0.81 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.02 Other | | 0.09312 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233781 -19.185312 -19.185312 8.2647747 -2.4158119 0.75386262 26.456273 -19.185312 0 1233800 -19.185655 -19.185655 2.0323927 1.0992897 3.1116177 1.8862706 -19.185655 0 1233900 -19.185715 -19.185715 0.17387496 0.20782502 -0.067379555 0.38117942 -19.185715 0 1234000 -19.185717 -19.185717 0.075611475 0.14351621 0.20221153 -0.11889331 -19.185717 0 1234100 -19.185717 -19.185717 -0.078336042 -0.17193392 -0.21351967 0.15044546 -19.185717 0 1234200 -19.185717 -19.185717 -0.043253914 -0.10923713 0.043538923 -0.064063531 -19.185717 0 1234300 -19.185717 -19.185717 0.017156371 0.017353353 0.046985287 -0.012869527 -19.185717 0 1234400 -19.185717 -19.185717 0.0067359774 0.00083541328 0.011100191 0.0082723283 -19.185717 0 1234500 -19.185717 -19.185717 0.001108446 -0.0015146676 0.0031209474 0.0017190582 -19.185717 0 1234600 -19.185717 -19.185717 -0.0027579027 -0.0020702274 -0.0010717567 -0.005131724 -19.185717 0 1234700 -19.185717 -19.185717 0.0020835805 0.0027608449 0.0016590891 0.0018308074 -19.185717 0 1234800 -19.185717 -19.185717 -0.001215601 -0.00015655768 -0.0025210381 -0.00096920702 -19.185717 0 1234900 -19.185717 -19.185717 -0.00033406214 -0.0003518992 -0.00012006144 -0.00053022577 -19.185717 0 1235000 -19.185717 -19.185717 -0.00055457711 -0.00074358283 -0.00082829708 -9.1851426e-05 -19.185717 0 1235100 -19.185717 -19.185717 -1.761468e-05 -2.742357e-06 -2.4174523e-05 -2.5927161e-05 -19.185717 0 1235189 -19.185717 -19.185717 -3.7915173e-09 -5.4011552e-08 7.57475e-08 -3.3110499e-08 -19.185717 0 Loop time of 8.92879 on 1 procs for 1408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1853118888 -19.1857173818 -19.1857173818 Force two-norm initial, final = 0.113784 2.80651e-08 Force max component initial, final = 0.111585 7.43493e-09 Final line search alpha, max atom move = 0.5 3.71747e-09 Iterations, force evaluations = 1408 2813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6336 | 8.6336 | 8.6336 | 0.0 | 96.69 Neigh | 0.026238 | 0.026238 | 0.026238 | 0.0 | 0.29 Comm | 0.067346 | 0.067346 | 0.067346 | 0.0 | 0.75 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.001564 | 0.001564 | 0.001564 | 0.0 | 0.02 Other | | 0.1997 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235189 -19.180824 -19.180824 6.3066852 -1.8625546 0.66333216 20.119278 -19.180824 0 1235200 -19.181008 -19.181008 -8.1463228 -9.2207661 -8.7851576 -6.4330447 -19.181008 0 1235300 -19.18106 -19.18106 0.18786005 0.21799447 0.28352209 0.062063607 -19.18106 0 1235400 -19.181061 -19.181061 0.048965815 0.04679141 0.033728072 0.066377965 -19.181061 0 1235500 -19.181061 -19.181061 0.016830406 -0.027583433 0.027991161 0.050083489 -19.181061 0 1235600 -19.181061 -19.181061 -0.017695596 -0.041616926 0.014681744 -0.026151607 -19.181061 0 1235700 -19.181061 -19.181061 -0.007680023 -0.0075524237 -0.010259385 -0.0052282605 -19.181061 0 1235736 -19.181061 -19.181061 0.0004824985 0.00096682286 0.00020999112 0.00027068153 -19.181061 0 Loop time of 3.35286 on 1 procs for 547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1808242874 -19.1810606404 -19.1810606404 Force two-norm initial, final = 0.086549 4.41844e-06 Force max component initial, final = 0.0848826 4.08004e-06 Final line search alpha, max atom move = 1 4.08004e-06 Iterations, force evaluations = 547 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2326 | 3.2326 | 3.2326 | 0.0 | 96.41 Neigh | 0.018538 | 0.018538 | 0.018538 | 0.0 | 0.55 Comm | 0.026163 | 0.026163 | 0.026163 | 0.0 | 0.78 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.02 Other | | 0.07488 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235736 -19.177733 -19.177733 4.2836691 -1.4140354 0.41079143 13.854251 -19.177733 0 1235800 -19.177844 -19.177844 0.1876818 0.14624115 -0.046539576 0.46334382 -19.177844 0 1235900 -19.177846 -19.177846 0.08365994 0.091508447 0.082354596 0.077116778 -19.177846 0 1236000 -19.177846 -19.177846 0.012283756 0.046376822 0.012551957 -0.022077511 -19.177846 0 1236100 -19.177846 -19.177846 0.011044823 0.022324508 0.06800448 -0.05719452 -19.177846 0 1236200 -19.177846 -19.177846 0.0092409421 0.030051469 -0.0015443678 -0.00078427541 -19.177846 0 1236300 -19.177846 -19.177846 0.00020146772 0.001679841 -0.0009248885 -0.00015054936 -19.177846 0 1236400 -19.177846 -19.177846 9.1605962e-05 4.4376236e-05 -0.0001864125 0.00041685415 -19.177846 0 1236442 -19.177846 -19.177846 -3.0477985e-08 -1.6989198e-08 -2.0866149e-08 -5.3578606e-08 -19.177846 0 Loop time of 4.40095 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1777325233 -19.1778460135 -19.1778460135 Force two-norm initial, final = 0.0596461 4.39113e-08 Force max component initial, final = 0.0584643 8.39182e-09 Final line search alpha, max atom move = 0.5 4.19591e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2525 | 4.2525 | 4.2525 | 0.0 | 96.63 Neigh | 0.014102 | 0.014102 | 0.014102 | 0.0 | 0.32 Comm | 0.034172 | 0.034172 | 0.034172 | 0.0 | 0.78 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.02 Other | | 0.0992 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236442 -19.175995 -19.175995 2.5264062 -0.51520848 0.22343574 7.8709912 -19.175995 0 1236500 -19.176028 -19.176028 0.25338781 0.065902797 0.48328949 0.21097114 -19.176028 0 1236600 -19.17603 -19.17603 -0.065277898 -0.021633714 -0.2854027 0.11120272 -19.17603 0 1236700 -19.176031 -19.176031 0.010391305 -0.073125608 0.018354847 0.085944676 -19.176031 0 1236800 -19.176031 -19.176031 0.08397559 0.37881785 0.10960738 -0.23649846 -19.176031 0 1236900 -19.176032 -19.176032 -0.0078098719 -0.010978858 0.0034091931 -0.015859951 -19.176032 0 1237000 -19.176032 -19.176032 -0.00030640766 -0.00064942811 0.0010704982 -0.0013402931 -19.176032 0 1237100 -19.176032 -19.176032 -0.0014410982 -0.0018957185 0.0012118273 -0.0036394034 -19.176032 0 1237121 -19.176032 -19.176032 -0.00015166337 -0.00042519473 -0.00010381467 7.4019285e-05 -19.176032 0 Loop time of 4.23944 on 1 procs for 679 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1759947625 -19.1760316446 -19.1760316446 Force two-norm initial, final = 0.0337756 3.26552e-06 Force max component initial, final = 0.0332206 1.79478e-06 Final line search alpha, max atom move = 1 1.79478e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1044 | 4.1044 | 4.1044 | 0.0 | 96.81 Neigh | 0.0057302 | 0.0057302 | 0.0057302 | 0.0 | 0.14 Comm | 0.032244 | 0.032244 | 0.032244 | 0.0 | 0.76 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.02 Other | | 0.09613 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237121 -19.175603 -19.175603 0.53197791 -0.31498798 0.18799293 1.7229288 -19.175603 0 1237200 -19.175605 -19.175605 0.0069321295 0.025474978 0.0051463725 -0.0098249617 -19.175605 0 1237300 -19.175605 -19.175605 0.0024631363 0.0042613744 0.0023853096 0.00074272475 -19.175605 0 1237400 -19.175605 -19.175605 0.00077896524 0.0032373278 -0.0020731492 0.001172717 -19.175605 0 1237476 -19.175605 -19.175605 -2.4743625e-07 2.2486751e-06 4.2944892e-06 -7.2854731e-06 -19.175605 0 Loop time of 2.21813 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1756029166 -19.1756049258 -19.1756049258 Force two-norm initial, final = 0.0075529 8.20452e-07 Force max component initial, final = 0.00727258 1.96297e-07 Final line search alpha, max atom move = 0.5 9.81483e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1466 | 2.1466 | 2.1466 | 0.0 | 96.77 Neigh | 0.00386 | 0.00386 | 0.00386 | 0.0 | 0.17 Comm | 0.016839 | 0.016839 | 0.016839 | 0.0 | 0.76 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.02 Other | | 0.0504 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237476 -19.176542 -19.176542 -1.1814649 0.44124982 -0.11715018 -3.8684944 -19.176542 0 1237500 -19.17655 -19.17655 0.036265995 -0.095175323 0.064687431 0.13928588 -19.17655 0 1237600 -19.176551 -19.176551 0.16624147 0.17559567 0.26522956 0.057899175 -19.176551 0 1237700 -19.176551 -19.176551 0.010769492 0.094019562 0.013116239 -0.074827324 -19.176551 0 1237800 -19.176551 -19.176551 -0.011491079 -0.0053663129 0.013573998 -0.042680923 -19.176551 0 1237900 -19.176551 -19.176551 -0.0012457761 -0.0033481613 0.00070421453 -0.0010933815 -19.176551 0 1237979 -19.176551 -19.176551 -0.0022778601 -0.0010644603 -0.0029086655 -0.0028604544 -19.176551 0 Loop time of 3.05898 on 1 procs for 503 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.176542043 -19.1765514407 -19.1765514407 Force two-norm initial, final = 0.0166809 1.8818e-05 Force max component initial, final = 0.0163295 1.22774e-05 Final line search alpha, max atom move = 1 1.22774e-05 Iterations, force evaluations = 503 1005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9619 | 2.9619 | 2.9619 | 0.0 | 96.83 Neigh | 0.0039139 | 0.0039139 | 0.0039139 | 0.0 | 0.13 Comm | 0.023491 | 0.023491 | 0.023491 | 0.0 | 0.77 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.02 Other | | 0.06898 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237979 -19.178823 -19.178823 -2.8210027 1.1480117 -0.15866512 -9.4523548 -19.178823 0 1238000 -19.178873 -19.178873 -0.17572603 -0.72916434 1.0429299 -0.84094363 -19.178873 0 1238100 -19.178879 -19.178879 0.12039691 0.14368628 -0.0071980085 0.22470246 -19.178879 0 1238200 -19.17888 -19.17888 -0.011536042 -0.078139667 -0.021977954 0.065509497 -19.17888 0 1238300 -19.17888 -19.17888 -0.0085286356 -0.027830591 0.010284139 -0.0080394545 -19.17888 0 1238400 -19.17888 -19.17888 0.0006352235 0.0043771054 -0.0073911635 0.0049197286 -19.17888 0 1238475 -19.17888 -19.17888 5.7799724e-06 9.4155963e-06 4.9740712e-06 2.9502496e-06 -19.17888 0 Loop time of 3.0286 on 1 procs for 496 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1788226934 -19.178879637 -19.178879637 Force two-norm initial, final = 0.0407743 9.52401e-08 Force max component initial, final = 0.0398979 3.97377e-08 Final line search alpha, max atom move = 0.5 1.98688e-08 Iterations, force evaluations = 496 991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9338 | 2.9338 | 2.9338 | 0.0 | 96.87 Neigh | 0.0037861 | 0.0037861 | 0.0037861 | 0.0 | 0.13 Comm | 0.022807 | 0.022807 | 0.022807 | 0.0 | 0.75 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.02 Other | | 0.06751 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238475 -19.182473 -19.182473 -4.6913166 1.3607431 -0.43836185 -14.996331 -19.182473 0 1238500 -19.182603 -19.182603 0.34908849 0.66697302 0.52116128 -0.14086883 -19.182603 0 1238600 -19.182618 -19.182618 0.024511095 0.1615354 0.016347692 -0.10434981 -19.182618 0 1238700 -19.182618 -19.182618 0.016333417 -0.057155493 0.060125086 0.046030658 -19.182618 0 1238800 -19.182618 -19.182618 0.036195211 0.0057602739 -0.030172398 0.13299776 -19.182618 0 1238900 -19.182618 -19.182618 0.0051679331 -0.00037136622 0.0034517855 0.01242338 -19.182618 0 1239000 -19.182618 -19.182618 0.0057458394 0.0085363559 0.0035105943 0.005190568 -19.182618 0 1239100 -19.182618 -19.182618 0.0026308713 -0.0018803696 0.010537051 -0.00076406794 -19.182618 0 1239200 -19.182618 -19.182618 -0.0019769709 -0.00095540463 -0.0023664468 -0.0026090613 -19.182618 0 1239300 -19.182618 -19.182618 -2.5418877e-05 -8.9282e-05 -9.5979905e-06 2.262336e-05 -19.182618 0 1239400 -19.182618 -19.182618 1.0872155e-06 2.6997522e-07 6.9340858e-07 2.2982628e-06 -19.182618 0 1239500 -19.182618 -19.182618 6.3770124e-09 1.6620795e-08 5.6814391e-09 -3.1711974e-09 -19.182618 0 1239537 -19.182618 -19.182618 1.9442155e-10 -1.1103958e-11 3.0012381e-10 2.9424481e-10 -19.182618 0 Loop time of 6.63914 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.18247279 -19.1826183467 -19.1826183467 Force two-norm initial, final = 0.0644968 4.01172e-12 Force max component initial, final = 0.0632915 1.26644e-12 Final line search alpha, max atom move = 0.5 6.33222e-13 Iterations, force evaluations = 1062 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.418 | 6.418 | 6.418 | 0.0 | 96.67 Neigh | 0.020588 | 0.020588 | 0.020588 | 0.0 | 0.31 Comm | 0.050586 | 0.050586 | 0.050586 | 0.0 | 0.76 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0011644 | 0.0011644 | 0.0011644 | 0.0 | 0.02 Other | | 0.1485 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239537 -19.187538 -19.187538 -6.4741593 1.6355016 -0.68392922 -20.37405 -19.187538 0 1239600 -19.187808 -19.187808 0.23592848 0.35995658 -0.25134329 0.59917214 -19.187808 0 1239700 -19.187812 -19.187812 -0.017188212 -0.01709323 -0.0041755243 -0.030295881 -19.187812 0 1239800 -19.187812 -19.187812 -0.02274486 0.047704449 -0.044125749 -0.071813278 -19.187812 0 1239900 -19.187812 -19.187812 -0.0036322345 -0.0017240966 -0.0015324701 -0.0076401369 -19.187812 0 1240000 -19.187812 -19.187812 0.0024757946 -0.0010930892 0.002463161 0.0060573119 -19.187812 0 1240100 -19.187812 -19.187812 -0.00059736167 -0.00081504241 0.00027543797 -0.0012524806 -19.187812 0 1240200 -19.187812 -19.187812 0.00077918199 0.00026861425 0.0006628351 0.0014060966 -19.187812 0 1240261 -19.187812 -19.187812 -4.0577961e-08 1.8417424e-07 -3.9777811e-07 9.1869986e-08 -19.187812 0 Loop time of 4.55225 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1875379788 -19.1878123104 -19.1878123104 Force two-norm initial, final = 0.087557 2.84443e-08 Force max component initial, final = 0.0859717 6.99256e-09 Final line search alpha, max atom move = 0.5 3.49628e-09 Iterations, force evaluations = 724 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3934 | 4.3934 | 4.3934 | 0.0 | 96.51 Neigh | 0.021529 | 0.021529 | 0.021529 | 0.0 | 0.47 Comm | 0.035092 | 0.035092 | 0.035092 | 0.0 | 0.77 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.02 Other | | 0.1012 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240261 -19.194072 -19.194072 -8.0933066 2.033842 -0.72899572 -25.584766 -19.194072 0 1240300 -19.194484 -19.194484 0.56622045 1.6152368 -1.18645 1.2698745 -19.194484 0 1240400 -19.194513 -19.194513 0.20623016 0.22678443 0.058330336 0.33357572 -19.194513 0 1240500 -19.194514 -19.194514 0.0017239435 -0.00049683735 -0.0031607126 0.0088293806 -19.194514 0 1240600 -19.194514 -19.194514 -0.0044800923 -0.0050929943 -0.0040892719 -0.0042580106 -19.194514 0 1240700 -19.194514 -19.194514 0.00022375861 -0.00045494776 0.0001237737 0.0010024499 -19.194514 0 1240800 -19.194514 -19.194514 -0.00011113008 -4.3101207e-05 -2.5582605e-06 -0.00028773078 -19.194514 0 1240900 -19.194514 -19.194514 7.7117549e-06 6.2543057e-06 9.6410993e-06 7.2398597e-06 -19.194514 0 1240967 -19.194514 -19.194514 -1.1209096e-08 -2.291864e-08 -1.870483e-08 7.9961826e-09 -19.194514 0 Loop time of 4.52087 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1940717948 -19.1945138006 -19.1945138006 Force two-norm initial, final = 0.109918 5.86303e-09 Force max component initial, final = 0.107931 1.28157e-09 Final line search alpha, max atom move = 0.5 6.40787e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3588 | 4.3588 | 4.3588 | 0.0 | 96.42 Neigh | 0.025421 | 0.025421 | 0.025421 | 0.0 | 0.56 Comm | 0.034976 | 0.034976 | 0.034976 | 0.0 | 0.77 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.02 Other | | 0.1007 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240967 -19.202125 -19.202125 -9.7215283 2.2452408 -0.91867019 -30.491156 -19.202125 0 1241000 -19.202728 -19.202728 -2.4000961 -5.2378349 1.8479049 -3.8103583 -19.202728 0 1241100 -19.202771 -19.202771 -0.03638835 -0.061432112 -0.050806861 0.0030739214 -19.202771 0 1241200 -19.202771 -19.202771 -0.004452387 0.0015010724 -0.0043410098 -0.010517224 -19.202771 0 1241300 -19.202771 -19.202771 -0.0010970146 -0.0016451773 -0.00039877278 -0.0012470938 -19.202771 0 1241400 -19.202771 -19.202771 -3.8403203e-05 -5.10657e-05 8.1994957e-05 -0.00014613887 -19.202771 0 1241413 -19.202771 -19.202771 -3.602335e-05 -0.00024829777 -0.0001725725 0.00031280022 -19.202771 0 Loop time of 2.73432 on 1 procs for 446 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2021246073 -19.2027710125 -19.2027710125 Force two-norm initial, final = 0.130949 1.86234e-06 Force max component initial, final = 0.128587 1.31914e-06 Final line search alpha, max atom move = 1 1.31914e-06 Iterations, force evaluations = 446 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6167 | 2.6167 | 2.6167 | 0.0 | 95.70 Neigh | 0.033371 | 0.033371 | 0.033371 | 0.0 | 1.22 Comm | 0.022876 | 0.022876 | 0.022876 | 0.0 | 0.84 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.00 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.02 Other | | 0.06083 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241413 -19.211726 -19.211726 -11.361767 2.0937841 -0.99733719 -35.181747 -19.211726 0 1241500 -19.212577 -19.212577 1.8542408 2.7393525 1.9384708 0.88489903 -19.212577 0 1241600 -19.212596 -19.212596 0.52756277 0.24877074 0.94817018 0.38574739 -19.212596 0 1241700 -19.212603 -19.212603 0.0098345412 0.199273 -0.064131263 -0.10563812 -19.212603 0 1241800 -19.212604 -19.212604 -0.030645053 -0.052824591 -0.0065411452 -0.032569424 -19.212604 0 1241900 -19.212604 -19.212604 -0.006738384 -0.027509906 0.007945295 -0.00065054055 -19.212604 0 1242000 -19.212604 -19.212604 0.001954499 0.0068100077 -0.013276979 0.012330468 -19.212604 0 1242100 -19.212604 -19.212604 0.0025609784 0.0047260522 0.00024012689 0.0027167561 -19.212604 0 1242108 -19.212604 -19.212604 -0.0010624941 -0.00064786131 -0.0015690796 -0.00097054132 -19.212604 0 Loop time of 4.3584 on 1 procs for 695 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2117261681 -19.2126043111 -19.2126043111 Force two-norm initial, final = 0.150931 1.06258e-05 Force max component initial, final = 0.14831 6.61186e-06 Final line search alpha, max atom move = 1 6.61186e-06 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1735 | 4.1735 | 4.1735 | 0.0 | 95.76 Neigh | 0.05028 | 0.05028 | 0.05028 | 0.0 | 1.15 Comm | 0.036094 | 0.036094 | 0.036094 | 0.0 | 0.83 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.02 Other | | 0.09761 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242108 -19.222828 -19.222828 -12.929194 1.809284 -1.0778131 -39.519054 -19.222828 0 1242200 -19.223941 -19.223941 -0.36546044 -0.48354293 -0.19362103 -0.41921737 -19.223941 0 1242300 -19.223954 -19.223954 0.15320806 0.18178521 0.24433476 0.03350422 -19.223954 0 1242400 -19.223954 -19.223954 0.0086612459 0.034193487 0.036065257 -0.044275007 -19.223954 0 1242500 -19.223954 -19.223954 0.0022985142 -0.041182514 0.025648712 0.022429344 -19.223954 0 1242600 -19.223954 -19.223954 0.02762442 0.0022619847 0.032257854 0.048353422 -19.223954 0 1242700 -19.223954 -19.223954 -0.0039743 0.004859359 -0.00082483975 -0.015957419 -19.223954 0 1242800 -19.223954 -19.223954 -0.0046407764 0.001769713 0.0001641571 -0.015856199 -19.223954 0 1242900 -19.223954 -19.223954 -0.0013050067 -0.0010086847 -0.0020501893 -0.00085614614 -19.223954 0 1243000 -19.223954 -19.223954 0.00019606068 0.00044380621 -0.0014315203 0.0015758961 -19.223954 0 1243100 -19.223954 -19.223954 0.00068179322 0.00069734864 0.00067779693 0.00067023411 -19.223954 0 1243200 -19.223954 -19.223954 -0.00015959221 -0.00016316809 -0.0001524401 -0.00016316843 -19.223954 0 1243288 -19.223954 -19.223954 -1.4992805e-06 -2.6865087e-07 -3.1647629e-06 -1.0644278e-06 -19.223954 0 Loop time of 7.28174 on 1 procs for 1180 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2228277179 -19.2239536783 -19.2239536783 Force two-norm initial, final = 0.169363 2.05016e-08 Force max component initial, final = 0.166519 1.33291e-08 Final line search alpha, max atom move = 0.5 6.66456e-09 Iterations, force evaluations = 1180 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0181 | 7.0181 | 7.0181 | 0.0 | 96.38 Neigh | 0.041984 | 0.041984 | 0.041984 | 0.0 | 0.58 Comm | 0.057171 | 0.057171 | 0.057171 | 0.0 | 0.79 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.0013528 | 0.0013528 | 0.0013528 | 0.0 | 0.02 Other | | 0.1628 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243288 -19.235258 -19.235258 -13.953211 1.281052 -0.7254551 -42.415229 -19.235258 0 1243300 -19.236326 -19.236326 -1.0355475 0.47566901 -1.3159847 -2.2663268 -19.236326 0 1243400 -19.236574 -19.236574 -0.35979476 -0.22943275 0.49124559 -1.3411971 -19.236574 0 1243500 -19.236584 -19.236584 0.067681604 0.041664052 0.19600265 -0.034621893 -19.236584 0 1243600 -19.236585 -19.236585 -0.077927162 0.012705794 -0.16889839 -0.077588893 -19.236585 0 1243700 -19.236586 -19.236586 0.0063421937 -0.041199144 -0.034028304 0.094254029 -19.236586 0 1243800 -19.236586 -19.236586 -0.045046272 -0.066417042 -0.032761545 -0.035960229 -19.236586 0 1243900 -19.236586 -19.236586 0.00016571466 -0.0044565883 0.02049534 -0.015541608 -19.236586 0 1244000 -19.236586 -19.236586 -0.0015178749 -0.00064596968 0.0020768778 -0.0059845329 -19.236586 0 1244100 -19.236586 -19.236586 0.00033921574 0.00078219662 0.001294146 -0.0010586954 -19.236586 0 1244200 -19.236586 -19.236586 0.00035070644 3.0791913e-05 -1.2976912e-05 0.0010343043 -19.236586 0 1244300 -19.236586 -19.236586 -0.0001554195 -1.8958914e-05 -0.00014279707 -0.00030450251 -19.236586 0 1244348 -19.236586 -19.236586 2.8919195e-08 -1.8803857e-06 -2.1723784e-06 4.1395217e-06 -19.236586 0 Loop time of 6.69165 on 1 procs for 1060 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2352576093 -19.2365857048 -19.2365857048 Force two-norm initial, final = 0.181633 6.08395e-08 Force max component initial, final = 0.178631 1.74343e-08 Final line search alpha, max atom move = 0.5 8.71713e-09 Iterations, force evaluations = 1060 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4325 | 6.4325 | 6.4325 | 0.0 | 96.13 Neigh | 0.054126 | 0.054126 | 0.054126 | 0.0 | 0.81 Comm | 0.053585 | 0.053585 | 0.053585 | 0.0 | 0.80 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0012105 | 0.0012105 | 0.0012105 | 0.0 | 0.02 Other | | 0.15 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244348 -19.248528 -19.248528 -14.486309 0.46257822 -0.34054506 -43.58096 -19.248528 0 1244400 -19.249886 -19.249886 0.13382042 0.74618765 -0.41475963 0.070033233 -19.249886 0 1244500 -19.249959 -19.249959 -0.087091759 -0.1886626 -0.066979998 -0.0056326765 -19.249959 0 1244600 -19.24996 -19.24996 -6.5596209e-05 -0.0092364008 0.026665242 -0.017625629 -19.24996 0 1244700 -19.24996 -19.24996 -0.0028516405 -0.001475558 0.00028233746 -0.0073617011 -19.24996 0 1244800 -19.24996 -19.24996 -8.5816317e-05 -0.002826626 -0.0034059606 0.0059751376 -19.24996 0 1244900 -19.24996 -19.24996 1.7135165e-05 -0.00013310567 -0.00010167347 0.00028618463 -19.24996 0 1244979 -19.24996 -19.24996 7.0702782e-05 0.00012951041 0.00012519883 -4.2600896e-05 -19.24996 0 Loop time of 4.0136 on 1 procs for 631 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2485275709 -19.2499601396 -19.2499601396 Force two-norm initial, final = 0.186525 9.29888e-07 Force max component initial, final = 0.183443 5.44785e-07 Final line search alpha, max atom move = 1 5.44785e-07 Iterations, force evaluations = 631 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8379 | 3.8379 | 3.8379 | 0.0 | 95.62 Neigh | 0.052714 | 0.052714 | 0.052714 | 0.0 | 1.31 Comm | 0.032994 | 0.032994 | 0.032994 | 0.0 | 0.82 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.02 Other | | 0.08913 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244979 -19.261777 -19.261777 -14.463054 -1.0897535 -0.094323084 -42.205086 -19.261777 0 1245000 -19.262956 -19.262956 5.2111464 -2.5725086 5.2224428 12.983505 -19.262956 0 1245100 -19.263122 -19.263122 -0.99895618 -1.8269918 0.59204843 -1.7619252 -19.263122 0 1245200 -19.263126 -19.263126 -0.11089147 -0.14647687 -0.0010029878 -0.18519457 -19.263126 0 1245300 -19.263127 -19.263127 -0.13271639 -0.11444665 -0.12314157 -0.16056097 -19.263127 0 1245400 -19.26313 -19.26313 0.015039308 0.13983536 -0.22829304 0.1335756 -19.26313 0 1245500 -19.26313 -19.26313 -0.054424319 0.038152951 -0.13600278 -0.065423131 -19.26313 0 1245600 -19.26313 -19.26313 -0.0015632048 0.048574385 -0.031914385 -0.021349615 -19.26313 0 1245700 -19.26313 -19.26313 0.0057653394 0.048010765 -0.012227123 -0.018487623 -19.26313 0 1245800 -19.26313 -19.26313 -4.6552801e-05 0.0031201414 -0.0038849957 0.00062519593 -19.26313 0 1245900 -19.26313 -19.26313 -0.00013888379 -9.6240119e-05 -0.00066007124 0.00033965999 -19.26313 0 1246000 -19.26313 -19.26313 -1.5899287e-05 -2.6167353e-05 -2.3053517e-05 1.5230103e-06 -19.26313 0 1246100 -19.26313 -19.26313 6.6730208e-08 6.5494926e-08 1.0735228e-07 2.7343413e-08 -19.26313 0 1246125 -19.26313 -19.26313 -6.6098915e-08 -3.8603371e-08 -4.824535e-08 -1.1144803e-07 -19.26313 0 Loop time of 7.15144 on 1 procs for 1146 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2617768418 -19.2631303871 -19.2631303871 Force two-norm initial, final = 0.180645 5.75922e-10 Force max component initial, final = 0.177557 4.68898e-10 Final line search alpha, max atom move = 1 4.68898e-10 Iterations, force evaluations = 1146 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8932 | 6.8932 | 6.8932 | 0.0 | 96.39 Neigh | 0.041468 | 0.041468 | 0.041468 | 0.0 | 0.58 Comm | 0.056132 | 0.056132 | 0.056132 | 0.0 | 0.78 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0012565 | 0.0012565 | 0.0012565 | 0.0 | 0.02 Other | | 0.1591 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246125 -19.273618 -19.273618 -12.698863 -2.7225969 1.265848 -36.639839 -19.273618 0 1246200 -19.274613 -19.274613 -0.072973422 -0.08965191 -0.11713076 -0.012137597 -19.274613 0 1246300 -19.274632 -19.274632 -0.001580029 -0.0010541772 0.0044150012 -0.008100911 -19.274632 0 1246400 -19.274632 -19.274632 0.070182881 0.095731297 0.051211162 0.063606183 -19.274632 0 1246500 -19.274632 -19.274632 -0.015444972 -0.016600233 -0.0073016254 -0.022433058 -19.274632 0 1246600 -19.274632 -19.274632 -0.0010431983 0.0016894998 -0.0055185277 0.00069943299 -19.274632 0 1246700 -19.274632 -19.274632 0.00054931786 0.00095222753 0.0001771947 0.00051853134 -19.274632 0 1246706 -19.274632 -19.274632 -0.00028277537 -0.0013151419 0.00056936383 -0.00010254808 -19.274632 0 Loop time of 3.72112 on 1 procs for 581 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2736183805 -19.2746321646 -19.2746321646 Force two-norm initial, final = 0.157253 6.22767e-06 Force max component initial, final = 0.154066 5.52717e-06 Final line search alpha, max atom move = 1 5.52717e-06 Iterations, force evaluations = 581 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5718 | 3.5718 | 3.5718 | 0.0 | 95.99 Neigh | 0.037294 | 0.037294 | 0.037294 | 0.0 | 1.00 Comm | 0.02933 | 0.02933 | 0.02933 | 0.0 | 0.79 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.02 Other | | 0.08191 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246706 -19.282215 -19.282215 -8.9175083 -4.3628187 2.9958253 -25.385532 -19.282215 0 1246800 -19.282696 -19.282696 -0.27259802 -0.23244827 -0.16011354 -0.42523225 -19.282696 0 1246900 -19.282706 -19.282706 0.012989925 0.0017298968 0.024477907 0.012761972 -19.282706 0 1247000 -19.282706 -19.282706 0.021590235 0.0037305431 0.050672066 0.010368095 -19.282706 0 1247100 -19.282706 -19.282706 0.0013523875 0.0049351964 -0.0072024393 0.0063244052 -19.282706 0 1247200 -19.282706 -19.282706 0.00020554755 0.00072530949 -0.00050708204 0.00039841518 -19.282706 0 1247244 -19.282706 -19.282706 0.00016330878 -0.00014443238 0.0003887346 0.00024562412 -19.282706 0 Loop time of 3.38538 on 1 procs for 538 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2822150436 -19.2827059915 -19.2827059915 Force two-norm initial, final = 0.110912 2.06302e-06 Force max component initial, final = 0.106698 1.63333e-06 Final line search alpha, max atom move = 1 1.63333e-06 Iterations, force evaluations = 538 1075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2324 | 3.2324 | 3.2324 | 0.0 | 95.48 Neigh | 0.049552 | 0.049552 | 0.049552 | 0.0 | 1.46 Comm | 0.02836 | 0.02836 | 0.02836 | 0.0 | 0.84 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.00 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.02 Other | | 0.07439 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247244 -19.285894 -19.285894 -3.7823205 -5.8756223 4.8280912 -10.299431 -19.285894 0 1247300 -19.285966 -19.285966 0.29433249 0.69440897 0.40354489 -0.21495638 -19.285966 0 1247400 -19.285974 -19.285974 0.47854998 0.77102903 0.43631961 0.2283013 -19.285974 0 1247500 -19.285975 -19.285975 -0.023699369 -0.054656575 -0.040773809 0.024332276 -19.285975 0 1247600 -19.285975 -19.285975 0.0075323219 0.013832704 -0.0038344233 0.012598685 -19.285975 0 1247700 -19.285975 -19.285975 0.00074600454 -0.0096431902 -0.0048578085 0.016739012 -19.285975 0 1247800 -19.285975 -19.285975 -0.0026464992 -0.0014925209 -0.0022078402 -0.0042391364 -19.285975 0 1247878 -19.285975 -19.285975 0.00072708546 0.00016096612 0.00050161252 0.0015186778 -19.285975 0 Loop time of 3.96792 on 1 procs for 634 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2858940319 -19.2859745637 -19.2859745637 Force two-norm initial, final = 0.0544552 6.86758e-06 Force max component initial, final = 0.0432771 6.38147e-06 Final line search alpha, max atom move = 1 6.38147e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8227 | 3.8227 | 3.8227 | 0.0 | 96.34 Neigh | 0.024449 | 0.024449 | 0.024449 | 0.0 | 0.62 Comm | 0.031234 | 0.031234 | 0.031234 | 0.0 | 0.79 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.00 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.02 Other | | 0.0887 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247878 -19.284216 -19.284216 1.8452793 -7.0955021 6.5270543 6.1042858 -19.284216 0 1247900 -19.284244 -19.284244 0.16152694 0.13087522 0.17020102 0.18350457 -19.284244 0 1248000 -19.284247 -19.284247 0.0022852183 0.021973556 0.0018770369 -0.016994938 -19.284247 0 1248100 -19.284247 -19.284247 0.0016381712 -0.0030891224 0.0023779308 0.0056257051 -19.284247 0 1248200 -19.284247 -19.284247 1.4601879e-05 -0.00090304286 -0.00041128202 0.0013581305 -19.284247 0 1248300 -19.284247 -19.284247 2.578371e-05 -0.00024285951 0.00034086491 -2.0654275e-05 -19.284247 0 1248400 -19.284247 -19.284247 -0.0004292366 2.6097202e-05 -0.0011615099 -0.00015229707 -19.284247 0 1248500 -19.284247 -19.284247 -8.8234714e-05 -0.00022316323 -4.3657442e-05 2.1165292e-06 -19.284247 0 1248600 -19.284247 -19.284247 1.2445559e-05 1.4406952e-05 8.8888682e-06 1.4040857e-05 -19.284247 0 1248700 -19.284247 -19.284247 -7.8034663e-08 -1.0408232e-07 -6.1493876e-08 -6.8527795e-08 -19.284247 0 1248800 -19.284247 -19.284247 2.20445e-09 4.0336897e-09 4.3905112e-09 -1.8108508e-09 -19.284247 0 1248891 -19.284247 -19.284247 -2.5823594e-10 -3.911598e-10 -2.4282608e-10 -1.4072195e-10 -19.284247 0 Loop time of 6.31144 on 1 procs for 1013 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2842160591 -19.2842466449 -19.2842466449 Force two-norm initial, final = 0.0482006 2.05365e-12 Force max component initial, final = 0.0298111 1.64378e-12 Final line search alpha, max atom move = 1 1.64378e-12 Iterations, force evaluations = 1013 2023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1173 | 6.1173 | 6.1173 | 0.0 | 96.92 Neigh | 0.0037968 | 0.0037968 | 0.0037968 | 0.0 | 0.06 Comm | 0.047303 | 0.047303 | 0.047303 | 0.0 | 0.75 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0011218 | 0.0011218 | 0.0011218 | 0.0 | 0.02 Other | | 0.1416 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248891 -19.278316 -19.278316 6.6659002 -7.5167347 7.6577222 19.856713 -19.278316 0 1248900 -19.278504 -19.278504 0.14732469 1.6554969 -1.2665963 0.053073503 -19.278504 0 1249000 -19.278586 -19.278586 0.066430162 -0.10664178 0.12168908 0.18424318 -19.278586 0 1249100 -19.278586 -19.278586 -0.0029866501 0.013132945 -0.0071102623 -0.014982633 -19.278586 0 1249200 -19.278586 -19.278586 -0.0011893155 2.9367169e-06 -0.0019754274 -0.0015954557 -19.278586 0 1249300 -19.278586 -19.278586 -0.0002205866 -1.4673048e-05 -0.00044569005 -0.00020139671 -19.278586 0 1249400 -19.278586 -19.278586 0.00037357294 -0.00013820668 0.00056853449 0.00069039102 -19.278586 0 1249500 -19.278586 -19.278586 2.4040354e-05 0.00021567706 -0.00011396679 -2.9589209e-05 -19.278586 0 1249597 -19.278586 -19.278586 -7.7493688e-09 -7.4158864e-07 -6.1058358e-07 1.3289241e-06 -19.278586 0 Loop time of 4.48621 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2783157411 -19.2785864887 -19.2785864887 Force two-norm initial, final = 0.0962181 3.02983e-08 Force max component initial, final = 0.0834306 6.01534e-09 Final line search alpha, max atom move = 0.5 3.00767e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3157 | 4.3157 | 4.3157 | 0.0 | 96.20 Neigh | 0.033805 | 0.033805 | 0.033805 | 0.0 | 0.75 Comm | 0.035876 | 0.035876 | 0.035876 | 0.0 | 0.80 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.00 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.02 Other | | 0.09987 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249597 -19.270139 -19.270139 10.113296 -6.805435 7.938593 29.206729 -19.270139 0 1249600 -19.270177 -19.270177 4.872962 3.1270731 1.8399587 9.6518542 -19.270177 0 1249700 -19.270675 -19.270675 0.043213388 -0.010239317 0.018050898 0.12182858 -19.270675 0 1249800 -19.270676 -19.270676 0.013392578 0.017667165 0.014359035 0.0081515323 -19.270676 0 1249900 -19.270676 -19.270676 0.0066582125 0.0060900237 0.0016249112 0.012259703 -19.270676 0 1250000 -19.270676 -19.270676 -0.00015210928 -0.00042967129 -8.0854511e-05 5.4197955e-05 -19.270676 0 1250100 -19.270676 -19.270676 -0.00012892448 -7.7213856e-05 -0.00028381778 -2.5741796e-05 -19.270676 0 1250200 -19.270676 -19.270676 -4.3943137e-06 -6.3779013e-06 -1.2678339e-06 -5.537206e-06 -19.270676 0 1250300 -19.270676 -19.270676 -4.9317655e-09 5.8966771e-09 -6.2799398e-09 -1.4412034e-08 -19.270676 0 1250316 -19.270676 -19.270676 4.1071835e-10 3.0586961e-09 3.7750743e-09 -5.6016153e-09 -19.270676 0 Loop time of 4.5838 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2701390068 -19.2706758509 -19.2706758509 Force two-norm initial, final = 0.132417 1.03633e-10 Force max component initial, final = 0.122739 2.70691e-11 Final line search alpha, max atom move = 0.5 1.35345e-11 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4246 | 4.4246 | 4.4246 | 0.0 | 96.53 Neigh | 0.020168 | 0.020168 | 0.020168 | 0.0 | 0.44 Comm | 0.035336 | 0.035336 | 0.035336 | 0.0 | 0.77 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.00 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.02 Other | | 0.1027 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250316 -19.261378 -19.261378 11.044943 -6.3402629 7.4091008 32.065992 -19.261378 0 1250400 -19.262011 -19.262011 -0.56705485 -1.7630616 1.7075584 -1.6456613 -19.262011 0 1250500 -19.262019 -19.262019 -0.023061893 -0.050776001 -0.019378035 0.00096835747 -19.262019 0 1250600 -19.262019 -19.262019 -0.02310894 0.021923635 -0.010722906 -0.080527549 -19.262019 0 1250700 -19.262019 -19.262019 0.00086353362 0.0011557904 0.0010012493 0.00043356114 -19.262019 0 1250800 -19.262019 -19.262019 0.00028500809 9.1860246e-05 0.00042761882 0.00033554521 -19.262019 0 1250900 -19.262019 -19.262019 6.5700693e-05 6.4951522e-05 5.1984408e-05 8.016615e-05 -19.262019 0 1251000 -19.262019 -19.262019 9.2020127e-07 1.7257383e-06 -4.4953862e-08 1.0798194e-06 -19.262019 0 1251100 -19.262019 -19.262019 -2.1077714e-07 -1.0537713e-07 -3.6091246e-07 -1.6604183e-07 -19.262019 0 1251101 -19.262019 -19.262019 2.6371618e-07 3.3709195e-07 -7.1279204e-08 5.253358e-07 -19.262019 0 Loop time of 4.9728 on 1 procs for 785 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2613778098 -19.2620192874 -19.2620192874 Force two-norm initial, final = 0.143191 2.94767e-09 Force max component initial, final = 0.134794 2.20819e-09 Final line search alpha, max atom move = 1 2.20819e-09 Iterations, force evaluations = 785 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7835 | 4.7835 | 4.7835 | 0.0 | 96.19 Neigh | 0.036593 | 0.036593 | 0.036593 | 0.0 | 0.74 Comm | 0.0402 | 0.0402 | 0.0402 | 0.0 | 0.81 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.02 Other | | 0.1115 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251101 -19.253104 -19.253104 10.796137 -5.5639552 6.5388099 31.413556 -19.253104 0 1251200 -19.253691 -19.253691 -1.3450176 -1.2124962 -1.0757303 -1.7468263 -19.253691 0 1251300 -19.253705 -19.253705 0.024402192 0.051542199 -0.0011103516 0.022774729 -19.253705 0 1251400 -19.253705 -19.253705 0.013517347 0.030047824 -0.0026843237 0.01318854 -19.253705 0 1251500 -19.253705 -19.253705 -0.00085130678 -0.00024805576 -0.00063065881 -0.0016752058 -19.253705 0 1251600 -19.253705 -19.253705 -0.0013101689 -0.0015319408 -0.0025725199 0.00017395403 -19.253705 0 1251700 -19.253705 -19.253705 -6.6899035e-05 -0.00038062847 -0.0009602195 0.0011401509 -19.253705 0 1251800 -19.253705 -19.253705 0.00086012683 0.00081598077 0.00048712398 0.0012772757 -19.253705 0 1251900 -19.253705 -19.253705 -1.7034397e-05 -1.3407097e-05 2.6390884e-05 -6.4086977e-05 -19.253705 0 1252000 -19.253705 -19.253705 -8.4907267e-07 -6.0749107e-07 -7.6876662e-07 -1.1709603e-06 -19.253705 0 1252100 -19.253705 -19.253705 -3.0727237e-08 -1.0797377e-07 1.8765269e-08 -2.9732119e-09 -19.253705 0 1252167 -19.253705 -19.253705 7.1619712e-12 -1.4678049e-10 -4.4155728e-11 2.1242213e-10 -19.253705 0 Loop time of 6.60601 on 1 procs for 1066 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2531040615 -19.2537048031 -19.2537048031 Force two-norm initial, final = 0.139142 1.0878e-11 Force max component initial, final = 0.132094 2.40604e-12 Final line search alpha, max atom move = 1 2.40604e-12 Iterations, force evaluations = 1066 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3717 | 6.3717 | 6.3717 | 0.0 | 96.45 Neigh | 0.034868 | 0.034868 | 0.034868 | 0.0 | 0.53 Comm | 0.051379 | 0.051379 | 0.051379 | 0.0 | 0.78 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 0.02 Other | | 0.1467 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252167 -19.245896 -19.245896 9.4623381 -4.617569 5.430419 27.574164 -19.245896 0 1252200 -19.246328 -19.246328 0.21705172 0.24992267 0.19809938 0.20313312 -19.246328 0 1252300 -19.246364 -19.246364 -0.020075803 -0.0057617432 0.096047574 -0.15051324 -19.246364 0 1252400 -19.246364 -19.246364 0.011769627 0.0017722624 0.090750472 -0.057213854 -19.246364 0 1252500 -19.246364 -19.246364 -0.0064953762 0.095494191 -0.059687326 -0.055292994 -19.246364 0 1252600 -19.246365 -19.246365 -0.0026994299 -0.00065277961 -0.0013317775 -0.0061137325 -19.246365 0 1252700 -19.246365 -19.246365 0.018746076 0.012673235 0.0071587488 0.036406244 -19.246365 0 1252800 -19.246365 -19.246365 -0.00038442311 -0.00031550424 -0.00033820151 -0.00049956358 -19.246365 0 1252880 -19.246365 -19.246365 7.5469344e-05 9.4125525e-05 0.00015025355 -1.7971044e-05 -19.246365 0 Loop time of 4.42281 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2458962378 -19.2463652218 -19.2463652218 Force two-norm initial, final = 0.121747 8.04278e-07 Force max component initial, final = 0.115986 6.32173e-07 Final line search alpha, max atom move = 0.5 3.16087e-07 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2534 | 4.2534 | 4.2534 | 0.0 | 96.17 Neigh | 0.035121 | 0.035121 | 0.035121 | 0.0 | 0.79 Comm | 0.034941 | 0.034941 | 0.034941 | 0.0 | 0.79 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.02 Other | | 0.09845 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252880 -19.240041 -19.240041 7.5225027 -3.6670358 4.0958129 22.138731 -19.240041 0 1252900 -19.240317 -19.240317 0.51420355 0.35540647 0.6743298 0.51287439 -19.240317 0 1253000 -19.240356 -19.240356 0.1626425 0.10727535 0.21123483 0.16941732 -19.240356 0 1253100 -19.240357 -19.240357 0.045700766 0.10692546 0.074811679 -0.044634836 -19.240357 0 1253200 -19.240357 -19.240357 0.00032135461 0.0001173615 0.00031778925 0.00052891309 -19.240357 0 1253240 -19.240357 -19.240357 4.8732848e-07 8.0778631e-05 -4.2185906e-05 -3.7130739e-05 -19.240357 0 Loop time of 2.2516 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2400413401 -19.2403574259 -19.2403574259 Force two-norm initial, final = 0.0975856 6.46049e-07 Force max component initial, final = 0.0931501 3.39981e-07 Final line search alpha, max atom move = 0.5 1.69991e-07 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1654 | 2.1654 | 2.1654 | 0.0 | 96.17 Neigh | 0.016881 | 0.016881 | 0.016881 | 0.0 | 0.75 Comm | 0.017922 | 0.017922 | 0.017922 | 0.0 | 0.80 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.02 Other | | 0.0509 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253240 -19.235683 -19.235683 5.6024536 -2.7241938 2.9851153 16.546439 -19.235683 0 1253300 -19.235856 -19.235856 -0.11878397 -0.12338928 -0.12617375 -0.10678889 -19.235856 0 1253400 -19.23586 -19.23586 -0.094948389 -0.070074703 -0.12260201 -0.092168453 -19.23586 0 1253500 -19.23586 -19.23586 0.0082330031 0.0055520881 0.010373076 0.0087738454 -19.23586 0 1253600 -19.23586 -19.23586 -0.00045579707 -0.01085781 -0.014273991 0.023764409 -19.23586 0 1253700 -19.23586 -19.23586 -0.0013105437 -0.002391073 0.00045186158 -0.0019924198 -19.23586 0 1253800 -19.23586 -19.23586 -0.00034522458 -9.5625863e-05 -0.00064563084 -0.00029441705 -19.23586 0 1253900 -19.23586 -19.23586 -9.0123972e-05 -1.1782518e-05 -0.00015700167 -0.00010158773 -19.23586 0 1253949 -19.23586 -19.23586 9.5716125e-08 1.0128006e-05 -1.0970654e-05 1.129796e-06 -19.23586 0 Loop time of 4.48012 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2356829975 -19.2358595556 -19.2358595556 Force two-norm initial, final = 0.0728734 9.48044e-08 Force max component initial, final = 0.0696372 4.61785e-08 Final line search alpha, max atom move = 0.5 2.30892e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3157 | 4.3157 | 4.3157 | 0.0 | 96.33 Neigh | 0.026941 | 0.026941 | 0.026941 | 0.0 | 0.60 Comm | 0.035149 | 0.035149 | 0.035149 | 0.0 | 0.78 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.02 Other | | 0.1014 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253949 -19.232874 -19.232874 3.7425895 -1.7372552 2.0024627 10.962561 -19.232874 0 1254000 -19.232948 -19.232948 -0.086445921 0.30006917 0.10346356 -0.66287049 -19.232948 0 1254100 -19.23295 -19.23295 -3.8406132e-05 0.014804827 -0.0077052945 -0.0072147506 -19.23295 0 1254200 -19.23295 -19.23295 -0.0019636702 9.8395581e-06 -0.006317504 0.00041665373 -19.23295 0 1254300 -19.23295 -19.23295 0.00027641863 0.00097606377 0.00087671471 -0.0010235226 -19.23295 0 1254400 -19.23295 -19.23295 0.0027682293 0.0043157712 0.0013128833 0.0026760334 -19.23295 0 1254500 -19.23295 -19.23295 1.2718724e-06 1.4584779e-06 1.0746668e-06 1.2824724e-06 -19.23295 0 1254600 -19.23295 -19.23295 8.1760942e-07 4.5839527e-07 1.4535925e-06 5.4084044e-07 -19.23295 0 1254642 -19.23295 -19.23295 -1.2576563e-07 -8.9422451e-08 -1.4824605e-07 -1.3962839e-07 -19.23295 0 Loop time of 4.34738 on 1 procs for 693 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2328744903 -19.2329501463 -19.2329501463 Force two-norm initial, final = 0.0482211 9.37843e-10 Force max component initial, final = 0.0461453 6.24089e-10 Final line search alpha, max atom move = 1 6.24089e-10 Iterations, force evaluations = 693 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2063 | 4.2063 | 4.2063 | 0.0 | 96.75 Neigh | 0.009388 | 0.009388 | 0.009388 | 0.0 | 0.22 Comm | 0.033216 | 0.033216 | 0.033216 | 0.0 | 0.76 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.00 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.02 Other | | 0.09757 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254642 -19.231643 -19.231643 1.6056379 -0.87259822 0.84337677 4.8461352 -19.231643 0 1254700 -19.231657 -19.231657 0.016791654 -0.29479396 0.19641819 0.14875074 -19.231657 0 1254800 -19.231658 -19.231658 -0.0068150289 -0.14426082 0.051638323 0.072177408 -19.231658 0 1254900 -19.231658 -19.231658 -0.0063433197 -0.008428482 0.0064967896 -0.017098267 -19.231658 0 1255000 -19.231658 -19.231658 0.0032123247 -0.0026808546 0.0045530165 0.0077648122 -19.231658 0 1255100 -19.231658 -19.231658 0.0017580654 -0.00037400174 0.0023524184 0.0032957796 -19.231658 0 1255200 -19.231658 -19.231658 -2.1185763e-05 5.7212961e-05 -4.8166165e-06 -0.00011595363 -19.231658 0 1255300 -19.231658 -19.231658 -3.2542785e-05 -7.553122e-05 -5.8215988e-05 3.6118852e-05 -19.231658 0 1255363 -19.231658 -19.231658 -1.0613552e-07 5.0476456e-07 -6.3849793e-07 -1.8467317e-07 -19.231658 0 Loop time of 4.41388 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2316429122 -19.2316580272 -19.2316580272 Force two-norm initial, final = 0.0213623 1.20898e-08 Force max component initial, final = 0.0204016 2.74852e-09 Final line search alpha, max atom move = 0.5 1.37426e-09 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2707 | 4.2707 | 4.2707 | 0.0 | 96.76 Neigh | 0.0079904 | 0.0079904 | 0.0079904 | 0.0 | 0.18 Comm | 0.03415 | 0.03415 | 0.03415 | 0.0 | 0.77 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.02 Other | | 0.1001 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255363 -19.231977 -19.231977 -0.38291427 0.17792923 -0.19347681 -1.1331952 -19.231977 0 1255400 -19.231978 -19.231978 -0.055620527 -0.051176772 -0.053836812 -0.061847997 -19.231978 0 1255500 -19.231978 -19.231978 0.00042165655 0.00086633197 0.0002084594 0.00019017828 -19.231978 0 1255506 -19.231978 -19.231978 0.0002292313 -0.00022041144 0.00040432967 0.00050377568 -19.231978 0 Loop time of 0.836569 on 1 procs for 143 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2319772646 -19.2319780809 -19.2319780809 Force two-norm initial, final = 0.0049717 4.46632e-06 Force max component initial, final = 0.00477087 2.12095e-06 Final line search alpha, max atom move = 1 2.12095e-06 Iterations, force evaluations = 143 286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81117 | 0.81117 | 0.81117 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063412 | 0.0063412 | 0.0063412 | 0.0 | 0.76 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Other | | 0.01884 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255506 -19.233886 -19.233886 -2.3574369 1.2387667 -1.2485785 -7.0624988 -19.233886 0 1255600 -19.233918 -19.233918 0.014454101 -0.18658329 -0.029976333 0.25992193 -19.233918 0 1255700 -19.233918 -19.233918 0.0051351714 0.0048065497 0.0076297511 0.0029692134 -19.233918 0 1255800 -19.233918 -19.233918 0.0098923131 0.013606929 0.012977406 0.0030926039 -19.233918 0 1255900 -19.233918 -19.233918 2.4873649e-05 0.0024613441 -0.0021546493 -0.00023207386 -19.233918 0 1256000 -19.233918 -19.233918 -0.00053793069 0.0010125917 0.00021937687 -0.0028457606 -19.233918 0 1256100 -19.233918 -19.233918 0.00023316581 0.0053533647 -0.0049634581 0.00030959081 -19.233918 0 1256200 -19.233918 -19.233918 0.00010152655 -0.00068633705 0.00040078054 0.00059013616 -19.233918 0 1256237 -19.233918 -19.233918 -0.00059365665 -0.0028369953 0.0019572178 -0.00090119246 -19.233918 0 Loop time of 4.5543 on 1 procs for 731 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2338860015 -19.2339182132 -19.2339182132 Force two-norm initial, final = 0.0311016 1.50919e-05 Force max component initial, final = 0.0297335 1.19427e-05 Final line search alpha, max atom move = 1 1.19427e-05 Iterations, force evaluations = 731 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4057 | 4.4057 | 4.4057 | 0.0 | 96.74 Neigh | 0.0095589 | 0.0095589 | 0.0095589 | 0.0 | 0.21 Comm | 0.035928 | 0.035928 | 0.035928 | 0.0 | 0.79 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.02 Other | | 0.1021 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256237 -19.237365 -19.237365 -3.8816895 2.3170417 -2.0190534 -11.943057 -19.237365 0 1256300 -19.237462 -19.237462 -1.1382673 -1.880282 -0.67477091 -0.85974908 -19.237462 0 1256400 -19.237467 -19.237467 -0.019579976 0.028789475 -0.035462489 -0.052066915 -19.237467 0 1256500 -19.237467 -19.237467 0.017889205 0.051337895 -0.021593463 0.023923183 -19.237467 0 1256600 -19.237467 -19.237467 0.050539335 0.14386943 -0.086572871 0.094321441 -19.237467 0 1256700 -19.237468 -19.237468 0.0013349171 -0.013922528 0.0221118 -0.00418452 -19.237468 0 1256800 -19.237468 -19.237468 -0.0011449867 0.0025389862 -0.0022766706 -0.0036972758 -19.237468 0 1256900 -19.237468 -19.237468 -8.8702744e-05 -0.00013115334 -0.00011933515 -1.5619747e-05 -19.237468 0 1256924 -19.237468 -19.237468 -8.3691353e-06 -1.5563935e-06 -1.4420291e-05 -9.1307213e-06 -19.237468 0 Loop time of 4.20383 on 1 procs for 687 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2373650398 -19.2374675402 -19.2374675402 Force two-norm initial, final = 0.0527911 8.07034e-08 Force max component initial, final = 0.0502767 6.06977e-08 Final line search alpha, max atom move = 1 6.06977e-08 Iterations, force evaluations = 687 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0616 | 4.0616 | 4.0616 | 0.0 | 96.62 Neigh | 0.015512 | 0.015512 | 0.015512 | 0.0 | 0.37 Comm | 0.032388 | 0.032388 | 0.032388 | 0.0 | 0.77 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.02 Other | | 0.09338 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256924 -19.242368 -19.242368 -6.0244867 2.734543 -3.1044265 -17.703577 -19.242368 0 1257000 -19.242579 -19.242579 0.76050268 -0.45722132 1.5670566 1.1716728 -19.242579 0 1257100 -19.242581 -19.242581 0.23266761 0.31362463 0.33536251 0.049015686 -19.242581 0 1257200 -19.242582 -19.242582 0.063526758 0.097171569 0.076901775 0.016506929 -19.242582 0 1257300 -19.242583 -19.242583 -0.013647668 -0.22908098 0.088956846 0.099181127 -19.242583 0 1257400 -19.242583 -19.242583 -0.0010975842 0.00095143497 -0.00081194657 -0.0034322409 -19.242583 0 1257500 -19.242583 -19.242583 0.00022363261 -0.0017618215 -0.0012748457 0.003707565 -19.242583 0 1257600 -19.242583 -19.242583 -0.0026297564 -0.0036767698 -0.00073774714 -0.0034747522 -19.242583 0 1257646 -19.242583 -19.242583 0.00018971378 0.00044998723 -0.00012791339 0.00024706751 -19.242583 0 Loop time of 4.50187 on 1 procs for 722 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2423675276 -19.242582965 -19.242582965 Force two-norm initial, final = 0.0777336 2.49423e-06 Force max component initial, final = 0.0745165 1.89358e-06 Final line search alpha, max atom move = 1 1.89358e-06 Iterations, force evaluations = 722 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3389 | 4.3389 | 4.3389 | 0.0 | 96.38 Neigh | 0.026419 | 0.026419 | 0.026419 | 0.0 | 0.59 Comm | 0.035054 | 0.035054 | 0.035054 | 0.0 | 0.78 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.02 Other | | 0.1005 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257646 -19.248798 -19.248798 -7.5993965 3.6480398 -4.1668978 -22.279332 -19.248798 0 1257700 -19.249137 -19.249137 0.010790434 0.93129182 -3.2708222 2.3719017 -19.249137 0 1257800 -19.249146 -19.249146 0.24720093 0.095918737 0.16313045 0.4825536 -19.249146 0 1257900 -19.249147 -19.249147 -0.04467821 -0.026624144 -0.034748042 -0.072662443 -19.249147 0 1258000 -19.249147 -19.249147 -0.055744634 -0.070859269 -0.043885084 -0.052489548 -19.249147 0 1258100 -19.249147 -19.249147 8.0477279e-05 -0.0011240468 0.0039633319 -0.0025978532 -19.249147 0 1258200 -19.249147 -19.249147 0.00022099745 0.00044105015 0.00028747572 -6.5533512e-05 -19.249147 0 1258300 -19.249147 -19.249147 0.0004022711 0.00015558907 0.00040003619 0.00065118804 -19.249147 0 1258400 -19.249147 -19.249147 1.3009373e-05 -2.6764275e-05 5.0758689e-05 1.5033706e-05 -19.249147 0 1258500 -19.249147 -19.249147 7.4807386e-06 1.0732556e-05 -1.0843211e-05 2.2552871e-05 -19.249147 0 1258600 -19.249147 -19.249147 -4.800999e-07 9.087968e-06 -1.2558522e-05 2.0302541e-06 -19.249147 0 1258700 -19.249147 -19.249147 -1.0493942e-06 -1.3548549e-06 -2.157032e-07 -1.5776245e-06 -19.249147 0 1258703 -19.249147 -19.249147 -5.9416211e-10 2.5208786e-10 -5.9915415e-09 3.9569674e-09 -19.249147 0 Loop time of 6.59092 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.248798089 -19.2491468957 -19.2491468957 Force two-norm initial, final = 0.0981458 5.57812e-09 Force max component initial, final = 0.0937569 1.37364e-09 Final line search alpha, max atom move = 0.5 6.86818e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3634 | 6.3634 | 6.3634 | 0.0 | 96.55 Neigh | 0.0291 | 0.0291 | 0.0291 | 0.0 | 0.44 Comm | 0.050588 | 0.050588 | 0.050588 | 0.0 | 0.77 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.00 Modify | 0.0011508 | 0.0011508 | 0.0011508 | 0.0 | 0.02 Other | | 0.1465 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258703 -19.25645 -19.25645 -8.8948702 4.339716 -5.1230146 -25.901312 -19.25645 0 1258800 -19.256926 -19.256926 -0.46292349 -0.36134164 -0.79657059 -0.23085824 -19.256926 0 1258900 -19.25693 -19.25693 -0.2683187 -0.046085422 -0.36933 -0.38954066 -19.25693 0 1259000 -19.256932 -19.256932 -0.009699137 -0.12471008 0.075013303 0.020599363 -19.256932 0 1259100 -19.256932 -19.256932 0.016358504 -0.010597771 0.040930315 0.018742967 -19.256932 0 1259200 -19.256932 -19.256932 0.0029524018 0.0067437005 -0.0014137171 0.003527222 -19.256932 0 1259300 -19.256932 -19.256932 0.00082522074 0.0020431848 0.0022678187 -0.0018353413 -19.256932 0 1259342 -19.256932 -19.256932 0.00023788529 0.0012653047 -0.00094363031 0.00039198147 -19.256932 0 Loop time of 4.01163 on 1 procs for 639 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2564504971 -19.2569323862 -19.2569323862 Force two-norm initial, final = 0.11438 6.92134e-06 Force max component initial, final = 0.10897 5.32124e-06 Final line search alpha, max atom move = 1 5.32124e-06 Iterations, force evaluations = 639 1277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8525 | 3.8525 | 3.8525 | 0.0 | 96.03 Neigh | 0.035776 | 0.035776 | 0.035776 | 0.0 | 0.89 Comm | 0.032632 | 0.032632 | 0.032632 | 0.0 | 0.81 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.02 Other | | 0.0898 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43538 ave 43538 max 43538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43538 Ave neighs/atom = 375.328 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259342 -19.264922 -19.264922 -9.8120827 5.0505318 -6.0063977 -28.480382 -19.264922 0 1259400 -19.265485 -19.265485 -1.8429771 -0.73308923 -0.28142253 -4.5144194 -19.265485 0 1259500 -19.265502 -19.265502 -0.0010881086 0.0049827591 -0.0013483073 -0.0068987777 -19.265502 0 1259600 -19.265502 -19.265502 0.00098220492 -0.003159233 -0.020244623 0.026350471 -19.265502 0 1259700 -19.265502 -19.265502 0.0069154513 0.0075906923 0.0060717781 0.0070838835 -19.265502 0 1259800 -19.265502 -19.265502 -0.014582843 0.020425344 -0.026876248 -0.037297625 -19.265502 0 1259900 -19.265502 -19.265502 -0.0052215914 -0.0069538632 -0.0082223799 -0.00048853122 -19.265502 0 1260000 -19.265502 -19.265502 0.00032886713 -0.00057357024 0.00035396591 0.0012062057 -19.265502 0 1260046 -19.265502 -19.265502 9.6228082e-05 0.00017790975 0.00017224128 -6.1466786e-05 -19.265502 0 Loop time of 4.38832 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.264922226 -19.2655023854 -19.2655023854 Force two-norm initial, final = 0.126196 1.39032e-06 Force max component initial, final = 0.119785 7.47924e-07 Final line search alpha, max atom move = 0.5 3.73962e-07 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2183 | 4.2183 | 4.2183 | 0.0 | 96.13 Neigh | 0.036118 | 0.036118 | 0.036118 | 0.0 | 0.82 Comm | 0.0352 | 0.0352 | 0.0352 | 0.0 | 0.80 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.00 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.02 Other | | 0.09772 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43546 ave 43546 max 43546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43546 Ave neighs/atom = 375.397 Neighbor list builds = 39 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260046 -19.273491 -19.273491 -9.4674547 5.8453279 -6.6678841 -27.579808 -19.273491 0 1260100 -19.27403 -19.27403 0.21375094 0.52071986 0.35952645 -0.23899349 -19.27403 0 1260200 -19.274056 -19.274056 -0.019546524 -0.0050555514 -0.03321488 -0.020369142 -19.274056 0 1260300 -19.274057 -19.274057 -0.022761002 -0.041949041 -0.039717064 0.013383099 -19.274057 0 1260400 -19.274057 -19.274057 -0.0018034321 -0.0042557183 -0.0020951925 0.00094061446 -19.274057 0 1260500 -19.274057 -19.274057 -4.2414107e-05 0.00021135356 -0.0006950747 0.00035647882 -19.274057 0 1260600 -19.274057 -19.274057 1.1969832e-07 -8.5850044e-07 -3.1534829e-08 1.2491302e-06 -19.274057 0 1260635 -19.274057 -19.274057 -3.7225416e-07 -3.024501e-06 -6.9191398e-07 2.5996525e-06 -19.274057 0 Loop time of 3.7104 on 1 procs for 589 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2734908763 -19.2740573399 -19.2740573399 Force two-norm initial, final = 0.123767 1.9454e-08 Force max component initial, final = 0.115958 1.27104e-08 Final line search alpha, max atom move = 1 1.27104e-08 Iterations, force evaluations = 589 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5529 | 3.5529 | 3.5529 | 0.0 | 95.75 Neigh | 0.042988 | 0.042988 | 0.042988 | 0.0 | 1.16 Comm | 0.030552 | 0.030552 | 0.030552 | 0.0 | 0.82 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.02 Other | | 0.08324 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43554 ave 43554 max 43554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43554 Ave neighs/atom = 375.466 Neighbor list builds = 47 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260635 -19.280917 -19.280917 -8.1719008 6.3303431 -7.0328681 -23.813177 -19.280917 0 1260700 -19.281326 -19.281326 -0.13030533 0.057738998 -0.19669567 -0.25195932 -19.281326 0 1260800 -19.281333 -19.281333 -0.040035311 0.03629317 -0.16645777 0.010058666 -19.281333 0 1260900 -19.281334 -19.281334 -0.012553198 0.11289872 -0.011076604 -0.13948171 -19.281334 0 1261000 -19.281334 -19.281334 0.002518357 0.0040973121 -0.0046237297 0.0080814887 -19.281334 0 1261100 -19.281334 -19.281334 0.00096045242 -0.0085547074 -0.0014333787 0.012869443 -19.281334 0 1261200 -19.281334 -19.281334 -0.0023554708 -0.001622682 -0.0019440848 -0.0034996455 -19.281334 0 1261300 -19.281334 -19.281334 -0.00036068099 -0.00081836732 -0.00078214641 0.00051847076 -19.281334 0 1261400 -19.281334 -19.281334 8.3813905e-05 0.00023156411 0.00017431358 -0.00015443597 -19.281334 0 1261500 -19.281334 -19.281334 3.4076316e-05 2.421908e-05 8.3900673e-05 -5.8908062e-06 -19.281334 0 1261600 -19.281334 -19.281334 7.5551664e-08 3.822081e-08 5.7501733e-08 1.3093245e-07 -19.281334 0 1261700 -19.281334 -19.281334 7.9706805e-10 1.5079924e-09 7.7848087e-10 1.047309e-10 -19.281334 0 1261800 -19.281334 -19.281334 8.9946285e-10 1.1041273e-09 2.704636e-10 1.3237977e-09 -19.281334 0 1261900 -19.281334 -19.281334 2.5439309e-11 5.2645647e-11 -4.0302373e-12 2.7702519e-11 -19.281334 0 1261984 -19.281334 -19.281334 1.6260536e-10 4.7473635e-10 7.0571843e-12 6.022555e-12 -19.281334 0 Loop time of 8.4137 on 1 procs for 1349 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2809165303 -19.281333754 -19.281333754 Force two-norm initial, final = 0.109342 2.19694e-12 Force max component initial, final = 0.100091 1.9945e-12 Final line search alpha, max atom move = 1 1.9945e-12 Iterations, force evaluations = 1349 2697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1216 | 8.1216 | 8.1216 | 0.0 | 96.53 Neigh | 0.035741 | 0.035741 | 0.035741 | 0.0 | 0.42 Comm | 0.065505 | 0.065505 | 0.065505 | 0.0 | 0.78 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.0015221 | 0.0015221 | 0.0015221 | 0.0 | 0.02 Other | | 0.189 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43614 ave 43614 max 43614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43614 Ave neighs/atom = 375.983 Neighbor list builds = 41 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261984 -19.285539 -19.285539 -4.859815 6.6424048 -6.8510523 -14.370798 -19.285539 0 1262000 -19.285659 -19.285659 1.0906276 0.3865925 0.89634273 1.9889475 -19.285659 0 1262100 -19.28569 -19.28569 0.32658048 0.35736692 0.72964825 -0.10727372 -19.28569 0 1262200 -19.285695 -19.285695 -0.1712651 0.080860409 -0.062714929 -0.53194077 -19.285695 0 1262300 -19.285696 -19.285696 -0.04676502 0.0839258 -0.13543379 -0.088787075 -19.285696 0 1262400 -19.285696 -19.285696 0.0081239314 0.011912549 0.01107155 0.0013876951 -19.285696 0 1262500 -19.285696 -19.285696 -0.0011591698 -0.0017775884 -0.00033073547 -0.0013691856 -19.285696 0 1262600 -19.285696 -19.285696 0.00011994552 0.00015958586 -8.6967935e-06 0.00020894748 -19.285696 0 1262700 -19.285696 -19.285696 -2.6958963e-06 -1.0760695e-05 -1.860948e-08 2.6916151e-06 -19.285696 0 1262722 -19.285696 -19.285696 -7.9304174e-07 -3.628231e-06 -3.549258e-06 4.7983638e-06 -19.285696 0 Loop time of 4.71307 on 1 procs for 738 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2855393092 -19.2856963726 -19.2856963726 Force two-norm initial, final = 0.0734167 3.96802e-08 Force max component initial, final = 0.0603872 2.01641e-08 Final line search alpha, max atom move = 0.5 1.0082e-08 Iterations, force evaluations = 738 1475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5374 | 4.5374 | 4.5374 | 0.0 | 96.27 Neigh | 0.032173 | 0.032173 | 0.032173 | 0.0 | 0.68 Comm | 0.037088 | 0.037088 | 0.037088 | 0.0 | 0.79 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.00 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.02 Other | | 0.1054 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43582 ave 43582 max 43582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43582 Ave neighs/atom = 375.707 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262722 -19.28559 -19.28559 0.23848121 6.6286755 -5.9223459 0.0091140263 -19.28559 0 1262800 -19.285593 -19.285593 0.0016428982 -0.00044646365 0.0034521191 0.001923039 -19.285593 0 1262900 -19.285593 -19.285593 2.3737584e-05 7.5750991e-05 -1.8922576e-05 1.4384336e-05 -19.285593 0 1263000 -19.285593 -19.285593 6.7410386e-08 -1.8895101e-08 1.3816054e-07 8.2965717e-08 -19.285593 0 1263100 -19.285593 -19.285593 -6.9346104e-10 5.6465078e-09 -5.1109681e-09 -2.6159229e-09 -19.285593 0 1263200 -19.285593 -19.285593 3.9150695e-10 1.7539829e-10 -9.0213126e-12 1.0081439e-09 -19.285593 0 1263204 -19.285593 -19.285593 -6.0699122e-10 -9.4435356e-10 -4.5978604e-10 -4.1683406e-10 -19.285593 0 Loop time of 2.94999 on 1 procs for 482 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2855899581 -19.2855934446 -19.2855934446 Force two-norm initial, final = 0.0373466 4.77366e-12 Force max component initial, final = 0.0278501 3.96714e-12 Final line search alpha, max atom move = 1 3.96714e-12 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8618 | 2.8618 | 2.8618 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021805 | 0.021805 | 0.021805 | 0.0 | 0.74 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.02 Other | | 0.06564 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43502 ave 43502 max 43502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43502 Ave neighs/atom = 375.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263204 -19.280167 -19.280167 6.4192823 5.8806709 -4.3703836 17.74756 -19.280167 0 1263300 -19.280379 -19.280379 -0.027362904 0.056455916 -0.053245565 -0.085299063 -19.280379 0 1263400 -19.28038 -19.28038 0.0051173707 -0.0010434631 0.0049438242 0.011451751 -19.28038 0 1263500 -19.28038 -19.28038 0.010780917 -0.0017915405 0.015739145 0.018395145 -19.28038 0 1263600 -19.28038 -19.28038 0.0050399354 0.004212299 0.002099668 0.0088078392 -19.28038 0 1263700 -19.28038 -19.28038 -8.3678258e-05 -0.00011399544 -8.1735829e-05 -5.5303507e-05 -19.28038 0 1263800 -19.28038 -19.28038 -1.2932712e-05 5.60684e-05 -4.8656855e-06 -9.0000851e-05 -19.28038 0 1263900 -19.28038 -19.28038 3.1461119e-07 1.4767413e-07 3.0486203e-07 4.9129743e-07 -19.28038 0 1263924 -19.28038 -19.28038 1.7119633e-07 3.1526618e-07 3.4990045e-07 -1.5157764e-07 -19.28038 0 Loop time of 4.45582 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2801666647 -19.2803801732 -19.2803801732 Force two-norm initial, final = 0.0819508 2.97028e-09 Force max component initial, final = 0.0745661 1.4705e-09 Final line search alpha, max atom move = 1 1.4705e-09 Iterations, force evaluations = 720 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2974 | 4.2974 | 4.2974 | 0.0 | 96.45 Neigh | 0.023772 | 0.023772 | 0.023772 | 0.0 | 0.53 Comm | 0.034438 | 0.034438 | 0.034438 | 0.0 | 0.77 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.02 Other | | 0.09927 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43502 ave 43502 max 43502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43502 Ave neighs/atom = 375.017 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263924 -19.270009 -19.270009 12.149005 4.451691 -2.6656068 34.66093 -19.270009 0 1264000 -19.270758 -19.270758 -5.5423196 -1.9841869 -9.357785 -5.284987 -19.270758 0 1264100 -19.270774 -19.270774 0.022785016 0.0015904905 -0.010638494 0.077403051 -19.270774 0 1264200 -19.270774 -19.270774 -0.027263424 0.0022628856 -0.10723012 0.023176958 -19.270774 0 1264300 -19.270774 -19.270774 -0.0005577868 -0.00092478653 -0.0080716233 0.0073230495 -19.270774 0 1264400 -19.270774 -19.270774 -0.0021906475 0.0012865199 -0.001801387 -0.0060570753 -19.270774 0 1264500 -19.270774 -19.270774 0.0015148277 0.0016377816 0.0010686369 0.0018380645 -19.270774 0 1264600 -19.270774 -19.270774 -0.0010287135 -0.0016137649 -0.0012975208 -0.00017485474 -19.270774 0 1264700 -19.270774 -19.270774 -1.0641468e-05 0.00013323574 -9.5559701e-05 -6.9600446e-05 -19.270774 0 1264800 -19.270774 -19.270774 -6.4984358e-05 -3.4580914e-05 -0.00016131392 9.4176258e-07 -19.270774 0 1264900 -19.270774 -19.270774 -6.6503858e-08 -1.5358442e-06 7.0565434e-07 6.3067831e-07 -19.270774 0 1265000 -19.270774 -19.270774 -2.2470189e-07 4.9569487e-08 -7.1102737e-07 -1.2647795e-08 -19.270774 0 1265003 -19.270774 -19.270774 -1.7344209e-08 -3.8947524e-08 2.5452185e-08 -3.8537287e-08 -19.270774 0 Loop time of 6.63214 on 1 procs for 1079 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2700092423 -19.2707742176 -19.2707742176 Force two-norm initial, final = 0.149928 6.02013e-10 Force max component initial, final = 0.145654 1.63731e-10 Final line search alpha, max atom move = 0.5 8.18653e-11 Iterations, force evaluations = 1079 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3927 | 6.3927 | 6.3927 | 0.0 | 96.39 Neigh | 0.039274 | 0.039274 | 0.039274 | 0.0 | 0.59 Comm | 0.052079 | 0.052079 | 0.052079 | 0.0 | 0.79 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0011909 | 0.0011909 | 0.0011909 | 0.0 | 0.02 Other | | 0.1467 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43490 ave 43490 max 43490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43490 Ave neighs/atom = 374.914 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265003 -19.257067 -19.257067 16.274045 2.5360391 -1.0072192 47.293316 -19.257067 0 1265100 -19.258396 -19.258396 0.053565897 -0.054509581 1.3263404 -1.1111332 -19.258396 0 1265200 -19.258402 -19.258402 -0.034739081 -0.074740445 -0.023851241 -0.0056255553 -19.258402 0 1265300 -19.258402 -19.258402 -0.0078838648 -0.0075148494 -0.011911759 -0.0042249855 -19.258402 0 1265400 -19.258402 -19.258402 -0.002559012 -0.0043768677 -0.004441058 0.0011408898 -19.258402 0 1265500 -19.258402 -19.258402 0.001448953 0.00065892604 0.00045564653 0.0032322863 -19.258402 0 1265600 -19.258402 -19.258402 0.00056124078 0.00069605536 0.00068086496 0.00030680201 -19.258402 0 1265700 -19.258402 -19.258402 -2.2213931e-06 -4.8238232e-07 -1.2538844e-07 -6.0564084e-06 -19.258402 0 1265709 -19.258402 -19.258402 -2.2827417e-08 -1.1381496e-07 4.3333835e-08 1.9988757e-09 -19.258402 0 Loop time of 4.3775 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2570669366 -19.2584024781 -19.2584024781 Force two-norm initial, final = 0.202655 1.84062e-08 Force max component initial, final = 0.198806 4.46266e-09 Final line search alpha, max atom move = 0.5 2.23133e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1882 | 4.1882 | 4.1882 | 0.0 | 95.67 Neigh | 0.055859 | 0.055859 | 0.055859 | 0.0 | 1.28 Comm | 0.036024 | 0.036024 | 0.036024 | 0.0 | 0.82 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.02 Other | | 0.09653 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43514 ave 43514 max 43514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43514 Ave neighs/atom = 375.121 Neighbor list builds = 63 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265709 -19.24334 -19.24334 17.910238 0.55908372 0.21923366 52.952396 -19.24334 0 1265800 -19.244945 -19.244945 0.2457319 -1.316795 3.5281668 -1.4741761 -19.244945 0 1265900 -19.244962 -19.244962 0.51962217 0.75448016 0.68707483 0.11731152 -19.244962 0 1266000 -19.244964 -19.244964 -0.063990065 -0.20568378 -0.29064177 0.30435536 -19.244964 0 1266100 -19.24497 -19.24497 -0.09448325 0.1891308 -0.32828312 -0.14429742 -19.24497 0 1266200 -19.24497 -19.24497 -0.029935702 -0.061791559 -0.041887288 0.013871741 -19.24497 0 1266300 -19.244971 -19.244971 -0.052263622 -0.033759443 -0.15426688 0.031235459 -19.244971 0 1266400 -19.244971 -19.244971 -0.033894438 -0.010026344 0.0091662322 -0.1008232 -19.244971 0 1266500 -19.244971 -19.244971 -0.0040775957 0.0020944092 -0.0078616786 -0.0064655177 -19.244971 0 1266600 -19.244971 -19.244971 -0.00028146612 -0.00067903295 -0.00031901909 0.00015365368 -19.244971 0 1266700 -19.244971 -19.244971 5.6833785e-05 6.2628807e-05 1.111036e-05 9.6762189e-05 -19.244971 0 1266766 -19.244971 -19.244971 -1.4501717e-08 4.2737656e-07 -1.2436195e-08 -4.5844552e-07 -19.244971 0 Loop time of 6.6506 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2433395302 -19.2449707885 -19.2449707885 Force two-norm initial, final = 0.226608 1.11047e-07 Force max component initial, final = 0.222698 2.38322e-08 Final line search alpha, max atom move = 0.5 1.19161e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.375 | 6.375 | 6.375 | 0.0 | 95.86 Neigh | 0.071098 | 0.071098 | 0.071098 | 0.0 | 1.07 Comm | 0.054415 | 0.054415 | 0.054415 | 0.0 | 0.82 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0012252 | 0.0012252 | 0.0012252 | 0.0 | 0.02 Other | | 0.1486 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 79 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266766 -19.230131 -19.230131 17.696942 -1.1006093 0.70412726 53.487309 -19.230131 0 1266800 -19.231649 -19.231649 -3.0265898 -1.7234174 -4.6769501 -2.6794019 -19.231649 0 1266900 -19.231761 -19.231761 -0.065394704 -0.060074093 -0.098733854 -0.037376165 -19.231761 0 1267000 -19.231765 -19.231765 0.069607304 0.022360703 0.18198868 0.0044725299 -19.231765 0 1267100 -19.231765 -19.231765 0.0072408751 0.013949028 0.00020883916 0.0075647579 -19.231765 0 1267200 -19.231765 -19.231765 0.00022825499 0.00026003101 0.00023562018 0.00018911379 -19.231765 0 1267300 -19.231765 -19.231765 -0.00013246097 -9.0402981e-05 -0.00017449375 -0.00013248617 -19.231765 0 1267400 -19.231765 -19.231765 4.9420441e-07 3.5702821e-07 2.1179393e-07 9.1379108e-07 -19.231765 0 1267482 -19.231765 -19.231765 -4.6816961e-09 6.003211e-09 -1.3862461e-08 -6.1858383e-09 -19.231765 0 Loop time of 4.50389 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2301311587 -19.2317648828 -19.2317648828 Force two-norm initial, final = 0.228974 1.057e-10 Force max component initial, final = 0.225065 5.83586e-11 Final line search alpha, max atom move = 0.5 2.91793e-11 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2987 | 4.2987 | 4.2987 | 0.0 | 95.44 Neigh | 0.065897 | 0.065897 | 0.065897 | 0.0 | 1.46 Comm | 0.038064 | 0.038064 | 0.038064 | 0.0 | 0.85 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.02 Other | | 0.1003 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267482 -19.218097 -19.218097 16.635431 -1.9383809 1.0857868 50.758888 -19.218097 0 1267500 -19.219329 -19.219329 -1.3384635 -1.2701799 -2.9794248 0.2342142 -19.219329 0 1267600 -19.219544 -19.219544 -0.64531381 -0.99316935 -0.36585483 -0.57691725 -19.219544 0 1267700 -19.219547 -19.219547 0.0035896219 0.079161064 -0.10791369 0.039521493 -19.219547 0 1267800 -19.219548 -19.219548 0.11000426 0.021219632 0.20410237 0.10469077 -19.219548 0 1267900 -19.219549 -19.219549 0.029888941 0.027501449 -0.021138652 0.083304026 -19.219549 0 1268000 -19.219549 -19.219549 -0.028403326 -0.028067826 -0.027644674 -0.029497477 -19.219549 0 1268100 -19.219549 -19.219549 0.00104413 0.0010730383 0.0017640565 0.00029529522 -19.219549 0 1268193 -19.219549 -19.219549 3.4691297e-06 9.5844706e-07 -8.6025391e-07 1.0309196e-05 -19.219549 0 Loop time of 4.50075 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2180965465 -19.219548794 -19.219548794 Force two-norm initial, final = 0.217424 3.71069e-07 Force max component initial, final = 0.213699 6.3492e-08 Final line search alpha, max atom move = 1 6.3492e-08 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3031 | 4.3031 | 4.3031 | 0.0 | 95.61 Neigh | 0.058671 | 0.058671 | 0.058671 | 0.0 | 1.30 Comm | 0.037694 | 0.037694 | 0.037694 | 0.0 | 0.84 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.02 Other | | 0.1003 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 64 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268193 -19.223342 -19.223342 -4.8596202 -1.0656047 1.2844115 -14.797668 -19.223342 0 1268200 -19.223436 -19.223436 -0.52991365 -0.57747484 -0.58617504 -0.42609107 -19.223436 0 1268300 -19.22348 -19.22348 -0.13520273 -0.08895541 0.0069066445 -0.32355942 -19.22348 0 1268400 -19.223481 -19.223481 -0.025966442 -0.045148883 0.12477631 -0.15752675 -19.223481 0 1268500 -19.223481 -19.223481 -0.13486256 -0.29844813 0.11205966 -0.21819921 -19.223481 0 1268600 -19.223483 -19.223483 0.0061222105 -0.013846132 0.0035679018 0.028644862 -19.223483 0 1268700 -19.223483 -19.223483 0.0057715653 0.029226163 0.025683383 -0.03759485 -19.223483 0 1268800 -19.223483 -19.223483 0.00082304091 0.018264298 -0.0054830057 -0.01031217 -19.223483 0 1268900 -19.223483 -19.223483 -0.005878905 0.022706108 0.037149907 -0.07749273 -19.223483 0 1268999 -19.223483 -19.223483 -0.00014811952 -0.00044951895 -0.00050639662 0.00051155702 -19.223483 0 Loop time of 5.05164 on 1 procs for 806 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2233416801 -19.2234828612 -19.2234828612 Force two-norm initial, final = 0.0636765 3.6599e-06 Force max component initial, final = 0.0623326 2.15487e-06 Final line search alpha, max atom move = 1 2.15487e-06 Iterations, force evaluations = 806 1611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8729 | 4.8729 | 4.8729 | 0.0 | 96.46 Neigh | 0.024271 | 0.024271 | 0.024271 | 0.0 | 0.48 Comm | 0.039369 | 0.039369 | 0.039369 | 0.0 | 0.78 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.02 Other | | 0.1139 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268999 -19.211532 -19.211532 14.96551 -2.4281536 1.6175499 45.707135 -19.211532 0 1269000 -19.211593 -19.211593 -8.578569 -11.39944 -9.9296377 -4.4066291 -19.211593 0 1269100 -19.212683 -19.212683 0.39664152 0.54208429 -0.020623767 0.66846405 -19.212683 0 1269200 -19.21269 -19.21269 0.090042535 0.084583184 0.090975675 0.094568747 -19.21269 0 1269300 -19.212692 -19.212692 0.12711795 0.083034991 0.14235746 0.1559614 -19.212692 0 1269400 -19.212694 -19.212694 -0.24941961 -0.21026096 -0.39742012 -0.14057775 -19.212694 0 1269500 -19.212694 -19.212694 0.010063827 0.010488135 -0.052296477 0.071999824 -19.212694 0 1269600 -19.212695 -19.212695 0.081838675 0.081755882 0.19639599 -0.032635841 -19.212695 0 1269700 -19.212695 -19.212695 -0.018273207 -0.012818718 -0.016804229 -0.025196675 -19.212695 0 1269800 -19.212695 -19.212695 0.010471589 -0.024705194 0.056723881 -0.00060392033 -19.212695 0 1269900 -19.212695 -19.212695 0.0062823291 0.013574659 -0.0025200186 0.007792347 -19.212695 0 1270000 -19.212695 -19.212695 -0.0019171324 -0.0078718144 -0.00023827988 0.0023586971 -19.212695 0 1270100 -19.212695 -19.212695 -0.00027355017 0.0017338522 -0.0021917831 -0.00036271963 -19.212695 0 1270200 -19.212695 -19.212695 -7.3800202e-05 5.48182e-05 -0.00017865107 -9.7567737e-05 -19.212695 0 1270204 -19.212695 -19.212695 -4.6791908e-05 0.00011129906 -1.7261441e-05 -0.00023441334 -19.212695 0 Loop time of 7.44529 on 1 procs for 1205 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2115323445 -19.2126948109 -19.2126948109 Force two-norm initial, final = 0.195934 1.12396e-06 Force max component initial, final = 0.192499 9.87227e-07 Final line search alpha, max atom move = 1 9.87227e-07 Iterations, force evaluations = 1205 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1684 | 7.1684 | 7.1684 | 0.0 | 96.28 Neigh | 0.047853 | 0.047853 | 0.047853 | 0.0 | 0.64 Comm | 0.059633 | 0.059633 | 0.059633 | 0.0 | 0.80 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.0013247 | 0.0013247 | 0.0013247 | 0.0 | 0.02 Other | | 0.1678 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270204 -19.202525 -19.202525 12.572914 -2.9322898 1.3246234 39.326409 -19.202525 0 1270300 -19.203395 -19.203395 -0.021301316 -0.057145728 0.0043519488 -0.01111017 -19.203395 0 1270400 -19.203402 -19.203402 0.0074826058 -0.06309608 -0.08421894 0.16976284 -19.203402 0 1270500 -19.203402 -19.203402 -0.016437099 -0.018340085 -0.015575461 -0.015395752 -19.203402 0 1270600 -19.203402 -19.203402 -0.011294266 -0.010044454 -0.010428871 -0.013409474 -19.203402 0 1270700 -19.203402 -19.203402 -0.00016035848 -0.00029159762 -2.8245788e-05 -0.00016123204 -19.203402 0 1270800 -19.203402 -19.203402 9.42876e-05 0.00027834778 -0.00010891831 0.00011343333 -19.203402 0 1270900 -19.203402 -19.203402 -5.3921795e-06 -9.7463693e-06 -2.1127337e-06 -4.3174354e-06 -19.203402 0 1270910 -19.203402 -19.203402 5.7786088e-09 -9.8556453e-08 4.5465572e-08 7.0426708e-08 -19.203402 0 Loop time of 4.45423 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2025251583 -19.2034023655 -19.2034023655 Force two-norm initial, final = 0.168874 2.74279e-08 Force max component initial, final = 0.165706 5.00937e-09 Final line search alpha, max atom move = 0.5 2.50469e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2799 | 4.2799 | 4.2799 | 0.0 | 96.09 Neigh | 0.038963 | 0.038963 | 0.038963 | 0.0 | 0.87 Comm | 0.035441 | 0.035441 | 0.035441 | 0.0 | 0.80 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.02 Other | | 0.09901 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270910 -19.195038 -19.195038 10.412934 -2.8453572 1.1836459 32.900514 -19.195038 0 1271000 -19.195653 -19.195653 -0.14222559 -0.076030824 -0.15991003 -0.1907359 -19.195653 0 1271100 -19.195661 -19.195661 -0.012033036 -0.064277947 0.013908101 0.014270738 -19.195661 0 1271200 -19.195661 -19.195661 -0.0079868685 -0.028253826 -0.0099512943 0.014244515 -19.195661 0 1271300 -19.195661 -19.195661 0.00063061445 -0.0037274475 -0.00065504507 0.0062743359 -19.195661 0 1271400 -19.195661 -19.195661 1.6486853e-05 -4.3948903e-05 -3.0423677e-05 0.00012383314 -19.195661 0 1271500 -19.195661 -19.195661 1.7405239e-06 -1.0511113e-06 5.6806046e-07 5.7046226e-06 -19.195661 0 1271600 -19.195661 -19.195661 1.6426705e-07 4.819183e-08 1.6738794e-07 2.7722139e-07 -19.195661 0 1271616 -19.195661 -19.195661 -1.3628559e-10 -6.5268717e-10 1.275103e-10 1.1632009e-10 -19.195661 0 Loop time of 4.36965 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.195038053 -19.1956608307 -19.1956608307 Force two-norm initial, final = 0.141449 7.07346e-11 Force max component initial, final = 0.138689 1.34099e-11 Final line search alpha, max atom move = 0.5 6.70493e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2097 | 4.2097 | 4.2097 | 0.0 | 96.34 Neigh | 0.027166 | 0.027166 | 0.027166 | 0.0 | 0.62 Comm | 0.034239 | 0.034239 | 0.034239 | 0.0 | 0.78 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.02 Other | | 0.09761 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271616 -19.189056 -19.189056 8.3242231 -2.4864319 1.042834 26.416267 -19.189056 0 1271700 -19.189457 -19.189457 -0.13299872 -0.18075159 -0.028328831 -0.18991575 -19.189457 0 1271800 -19.189462 -19.189462 -0.013929658 -0.033679205 -0.013869381 0.0057596105 -19.189462 0 1271900 -19.189462 -19.189462 0.002072681 0.0089098766 0.0012571492 -0.0039489826 -19.189462 0 1272000 -19.189462 -19.189462 -0.0029434004 0.0073841792 -0.018430359 0.0022159788 -19.189462 0 1272100 -19.189462 -19.189462 -0.0018480604 0.0036440631 -0.0078177073 -0.001370537 -19.189462 0 1272200 -19.189462 -19.189462 -0.00034800753 5.6612866e-06 -0.000335083 -0.00071460087 -19.189462 0 1272300 -19.189462 -19.189462 -0.00018520477 -0.00025936129 -0.00010060395 -0.00019564908 -19.189462 0 1272400 -19.189462 -19.189462 7.7612159e-06 1.1955434e-05 3.7156952e-06 7.6125183e-06 -19.189462 0 1272500 -19.189462 -19.189462 6.0569361e-06 1.4395523e-05 -2.1865192e-06 5.9618048e-06 -19.189462 0 1272509 -19.189462 -19.189462 -9.9150062e-07 -2.0800626e-07 -1.7783981e-06 -9.880975e-07 -19.189462 0 Loop time of 5.64463 on 1 procs for 893 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1890564507 -19.1894622318 -19.1894622318 Force two-norm initial, final = 0.113676 1.03099e-08 Force max component initial, final = 0.111396 7.50139e-09 Final line search alpha, max atom move = 1 7.50139e-09 Iterations, force evaluations = 893 1783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4449 | 5.4449 | 5.4449 | 0.0 | 96.46 Neigh | 0.029963 | 0.029963 | 0.029963 | 0.0 | 0.53 Comm | 0.043439 | 0.043439 | 0.043439 | 0.0 | 0.77 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.02 Other | | 0.1252 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272509 -19.184527 -19.184527 6.2940921 -1.9461456 0.73263125 20.095791 -19.184527 0 1272600 -19.184763 -19.184763 1.0263941 1.7155334 0.13540712 1.2282417 -19.184763 0 1272700 -19.184763 -19.184763 0.057792912 0.089952172 0.026451409 0.056975155 -19.184763 0 1272800 -19.184763 -19.184763 0.00023575835 0.0059034491 -0.0035120107 -0.0016841634 -19.184763 0 1272886 -19.184763 -19.184763 0.00034208535 0.00098560993 0.00077987725 -0.00073923115 -19.184763 0 Loop time of 2.36569 on 1 procs for 377 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1845267221 -19.1847634778 -19.1847634778 Force two-norm initial, final = 0.0864871 6.24927e-06 Force max component initial, final = 0.0847679 4.15856e-06 Final line search alpha, max atom move = 1 4.15856e-06 Iterations, force evaluations = 377 751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2646 | 2.2646 | 2.2646 | 0.0 | 95.73 Neigh | 0.028664 | 0.028664 | 0.028664 | 0.0 | 1.21 Comm | 0.019349 | 0.019349 | 0.019349 | 0.0 | 0.82 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.00 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.02 Other | | 0.05265 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272886 -19.181409 -19.181409 4.2609172 -1.5120807 0.46736163 13.827471 -19.181409 0 1272900 -19.181503 -19.181503 0.78218218 -2.978984 6.1094445 -0.78391402 -19.181503 0 1273000 -19.181522 -19.181522 0.016472762 0.038048845 -0.026414052 0.037783493 -19.181522 0 1273100 -19.181522 -19.181522 0.035184762 0.073321904 -0.00310803 0.035340413 -19.181522 0 1273200 -19.181522 -19.181522 -0.018447982 -0.023494838 -0.068506257 0.03665715 -19.181522 0 1273300 -19.181523 -19.181523 -0.052416106 0.016938746 -0.088491996 -0.085695067 -19.181523 0 1273400 -19.181523 -19.181523 0.0070993903 -0.00097885411 0.0082249999 0.014052025 -19.181523 0 1273500 -19.181523 -19.181523 -0.0020465347 -0.00019413036 -0.0019788686 -0.0039666051 -19.181523 0 1273600 -19.181523 -19.181523 0.00066446725 0.0028857435 0.0038704132 -0.0047627549 -19.181523 0 1273700 -19.181523 -19.181523 -0.00017849765 -0.00040349077 8.4165853e-05 -0.00021616805 -19.181523 0 1273792 -19.181523 -19.181523 2.138447e-06 6.928875e-06 -2.9796495e-05 2.9282961e-05 -19.181523 0 Loop time of 5.7886 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1814091784 -19.1815226179 -19.1815226179 Force two-norm initial, final = 0.0595793 2.14262e-07 Force max component initial, final = 0.0583406 1.25735e-07 Final line search alpha, max atom move = 1 1.25735e-07 Iterations, force evaluations = 906 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5967 | 5.5967 | 5.5967 | 0.0 | 96.68 Neigh | 0.016637 | 0.016637 | 0.016637 | 0.0 | 0.29 Comm | 0.044143 | 0.044143 | 0.044143 | 0.0 | 0.76 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.02 Other | | 0.13 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273792 -19.179667 -19.179667 2.6002922 -0.50921025 0.36344374 7.9466432 -19.179667 0 1273800 -19.179691 -19.179691 -0.18820758 -0.54361606 -0.48881029 0.46780362 -19.179691 0 1273900 -19.179703 -19.179703 0.24553977 0.3840121 0.11247492 0.24013228 -19.179703 0 1274000 -19.179703 -19.179703 0.010137883 0.024293482 0.00057129313 0.0055488733 -19.179703 0 1274100 -19.179703 -19.179703 -0.00051801143 0.0043184918 -0.00050068555 -0.0053718406 -19.179703 0 1274200 -19.179703 -19.179703 -4.366877e-05 0.00022457491 0.00018572586 -0.00054130707 -19.179703 0 1274300 -19.179703 -19.179703 -7.3370892e-05 -0.00017257452 -3.3494965e-05 -1.4043189e-05 -19.179703 0 1274400 -19.179703 -19.179703 1.0290296e-07 8.0871057e-08 1.0069786e-07 1.2713995e-07 -19.179703 0 1274500 -19.179703 -19.179703 6.4164771e-10 -1.4189008e-09 2.30915e-09 1.034694e-09 -19.179703 0 1274585 -19.179703 -19.179703 -7.3588413e-10 -3.9522209e-09 9.7529855e-10 7.6927001e-10 -19.179703 0 Loop time of 4.91636 on 1 procs for 793 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1796666304 -19.1797034841 -19.1797034841 Force two-norm initial, final = 0.034106 1.76409e-11 Force max component initial, final = 0.0335337 1.66795e-11 Final line search alpha, max atom move = 1 1.66795e-11 Iterations, force evaluations = 793 1583 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7617 | 4.7617 | 4.7617 | 0.0 | 96.85 Neigh | 0.005409 | 0.005409 | 0.005409 | 0.0 | 0.11 Comm | 0.037293 | 0.037293 | 0.037293 | 0.0 | 0.76 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.02 Other | | 0.1109 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274585 -19.179282 -19.179282 0.48147078 -0.21904358 0.038037388 1.6254185 -19.179282 0 1274600 -19.179284 -19.179284 -0.040237703 0.075889556 0.066141309 -0.26274397 -19.179284 0 1274700 -19.179284 -19.179284 -0.04103646 -0.045475518 -0.025071377 -0.052562485 -19.179284 0 1274800 -19.179284 -19.179284 -0.0061378339 -0.002454609 -0.031334656 0.015375763 -19.179284 0 1274900 -19.179284 -19.179284 -0.0053563822 0.00492625 -0.021463932 0.00046853582 -19.179284 0 1275000 -19.179284 -19.179284 -0.012798482 -0.016266736 -0.022848589 0.0007198778 -19.179284 0 1275100 -19.179284 -19.179284 0.00045283615 0.00062623933 0.0010086098 -0.00027634074 -19.179284 0 1275200 -19.179284 -19.179284 -0.00020783934 -0.0003316849 2.7570166e-05 -0.00031940329 -19.179284 0 1275291 -19.179284 -19.179284 2.0605973e-07 2.1707574e-06 -1.0185369e-06 -5.3404127e-07 -19.179284 0 Loop time of 4.31134 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1792823375 -19.1792841842 -19.1792841842 Force two-norm initial, final = 0.00704234 2.87706e-07 Force max component initial, final = 0.0068597 6.37793e-08 Final line search alpha, max atom move = 0.5 3.18896e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1758 | 4.1758 | 4.1758 | 0.0 | 96.86 Neigh | 0.0038011 | 0.0038011 | 0.0038011 | 0.0 | 0.09 Comm | 0.032723 | 0.032723 | 0.032723 | 0.0 | 0.76 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.02 Other | | 0.09811 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275291 -19.180249 -19.180249 -1.2113809 0.46004826 -0.14810406 -3.9460868 -19.180249 0 1275300 -19.180255 -19.180255 -0.24752978 -0.34067804 -0.069175939 -0.33273536 -19.180255 0 1275400 -19.180258 -19.180258 -0.059059259 -0.07565198 -0.060365847 -0.04115995 -19.180258 0 1275500 -19.180259 -19.180259 -0.062347724 -0.073375179 -0.019678477 -0.093989515 -19.180259 0 1275600 -19.180259 -19.180259 0.0032010077 3.6250048e-05 0.023067422 -0.013500649 -19.180259 0 1275700 -19.180259 -19.180259 0.0048461941 0.001305308 0.010812826 0.0024204483 -19.180259 0 1275800 -19.180259 -19.180259 -0.0030929794 -0.001772984 -0.0044272307 -0.0030787236 -19.180259 0 1275900 -19.180259 -19.180259 0.00032552791 0.0033383083 -0.0030712078 0.00070948314 -19.180259 0 1276000 -19.180259 -19.180259 7.4084304e-05 0.00045351725 0.00028922306 -0.0005204874 -19.180259 0 1276100 -19.180259 -19.180259 -0.00062608069 0.00010739476 -0.0007975954 -0.0011880414 -19.180259 0 1276200 -19.180259 -19.180259 0.00014543475 9.6514179e-06 0.00014812852 0.00027852432 -19.180259 0 1276300 -19.180259 -19.180259 -2.782142e-05 -1.0688219e-05 -1.7691933e-05 -5.5084109e-05 -19.180259 0 1276400 -19.180259 -19.180259 9.3741089e-07 2.3117601e-06 8.523534e-07 -3.5188084e-07 -19.180259 0 1276500 -19.180259 -19.180259 2.2146368e-07 2.8955127e-08 -1.1742687e-06 1.8097046e-06 -19.180259 0 1276600 -19.180259 -19.180259 1.0581035e-07 -2.2526986e-07 4.7533223e-07 6.7368681e-08 -19.180259 0 1276700 -19.180259 -19.180259 1.7914719e-08 3.6608844e-09 -5.0323402e-08 1.0040668e-07 -19.180259 0 1276744 -19.180259 -19.180259 2.2836971e-08 2.8089019e-08 2.4287241e-08 1.6134651e-08 -19.180259 0 Loop time of 9.04197 on 1 procs for 1453 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1802488519 -19.1802586597 -19.1802586597 Force two-norm initial, final = 0.0170231 1.71714e-10 Force max component initial, final = 0.0166539 1.18539e-10 Final line search alpha, max atom move = 1 1.18539e-10 Iterations, force evaluations = 1453 2901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7635 | 8.7635 | 8.7635 | 0.0 | 96.92 Neigh | 0.0034893 | 0.0034893 | 0.0034893 | 0.0 | 0.04 Comm | 0.068002 | 0.068002 | 0.068002 | 0.0 | 0.75 Output | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.00 Modify | 0.0016098 | 0.0016098 | 0.0016098 | 0.0 | 0.02 Other | | 0.205 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276744 -19.182577 -19.182577 -2.8640109 1.1854085 -0.22814204 -9.5492993 -19.182577 0 1276800 -19.18263 -19.18263 -0.077638622 0.34147911 -0.45068302 -0.12371196 -19.18263 0 1276900 -19.182632 -19.182632 0.22371681 0.10458048 0.32648449 0.24008547 -19.182632 0 1277000 -19.182633 -19.182633 0.035791106 -0.031520267 0.14750024 -0.0086066608 -19.182633 0 1277100 -19.182634 -19.182634 -0.035876398 0.29347954 -0.43859352 0.037484789 -19.182634 0 1277200 -19.182635 -19.182635 0.0025431896 0.0052509619 -0.00024020397 0.0026188109 -19.182635 0 1277300 -19.182635 -19.182635 0.00078159642 0.00020740329 0.00059400426 0.0015433817 -19.182635 0 1277400 -19.182635 -19.182635 0.00037116267 0.00011989957 0.00085940647 0.00013418196 -19.182635 0 1277500 -19.182635 -19.182635 -4.0826976e-05 -7.1830257e-05 -9.9678967e-05 4.9028296e-05 -19.182635 0 1277549 -19.182635 -19.182635 8.5990804e-06 4.7947511e-05 -9.4425714e-06 -1.2707698e-05 -19.182635 0 Loop time of 5.00453 on 1 procs for 805 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1825767506 -19.1826350157 -19.1826350157 Force two-norm initial, final = 0.0412089 2.17829e-07 Force max component initial, final = 0.0402995 2.0232e-07 Final line search alpha, max atom move = 1 2.0232e-07 Iterations, force evaluations = 805 1609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8502 | 4.8502 | 4.8502 | 0.0 | 96.92 Neigh | 0.003541 | 0.003541 | 0.003541 | 0.0 | 0.07 Comm | 0.037329 | 0.037329 | 0.037329 | 0.0 | 0.75 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.00 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.02 Other | | 0.1124 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277549 -19.18629 -19.18629 -4.7479558 1.4155684 -0.55269817 -15.106738 -19.18629 0 1277600 -19.186434 -19.186434 -0.090062671 -0.21549856 -0.54048806 0.48579861 -19.186434 0 1277700 -19.186438 -19.186438 -0.024611447 -0.018295844 -0.0040312774 -0.05150722 -19.186438 0 1277800 -19.186438 -19.186438 -0.034965515 0.01080988 -0.081718716 -0.033987711 -19.186438 0 1277900 -19.186438 -19.186438 -0.0027200175 -0.0030586364 -0.0030140717 -0.0020873443 -19.186438 0 1278000 -19.186438 -19.186438 -0.00026584693 -0.00050139455 -0.0018940927 0.0015979465 -19.186438 0 1278100 -19.186438 -19.186438 9.0692263e-05 2.9614332e-05 5.8755086e-05 0.00018370737 -19.186438 0 1278200 -19.186438 -19.186438 2.8320314e-06 1.8383843e-06 2.7735248e-06 3.8841851e-06 -19.186438 0 1278255 -19.186438 -19.186438 2.9452314e-09 9.8813548e-09 -5.2436634e-09 4.1980028e-09 -19.186438 0 Loop time of 4.4837 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1862903014 -19.1864384048 -19.1864384048 Force two-norm initial, final = 0.0649999 1.27202e-09 Force max component initial, final = 0.0637453 2.54259e-10 Final line search alpha, max atom move = 0.5 1.27129e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.331 | 4.331 | 4.331 | 0.0 | 96.59 Neigh | 0.017494 | 0.017494 | 0.017494 | 0.0 | 0.39 Comm | 0.034235 | 0.034235 | 0.034235 | 0.0 | 0.76 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.02 Other | | 0.1 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278255 -19.191431 -19.191431 -6.4988137 1.7319623 -0.7558998 -20.472503 -19.191431 0 1278300 -19.191693 -19.191693 -0.5032316 -0.34509177 -0.80688271 -0.35772031 -19.191693 0 1278400 -19.191707 -19.191707 -0.22166172 -0.12740611 -0.34535871 -0.19222033 -19.191707 0 1278500 -19.191708 -19.191708 -0.086112642 -0.1444953 -0.067496385 -0.046346244 -19.191708 0 1278600 -19.191708 -19.191708 -0.079536121 -0.17965991 -0.060687782 0.001739326 -19.191708 0 1278700 -19.191709 -19.191709 0.0033338582 0.00060387932 0.00038911043 0.0090085848 -19.191709 0 1278800 -19.191709 -19.191709 -0.0097051153 -0.0046145491 -0.0049213902 -0.019579407 -19.191709 0 1278900 -19.191709 -19.191709 2.5058841e-05 1.3963588e-05 1.46121e-05 4.6600835e-05 -19.191709 0 1278987 -19.191709 -19.191709 7.2182225e-06 -2.5576851e-06 1.697439e-05 7.2379624e-06 -19.191709 0 Loop time of 4.64897 on 1 procs for 732 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1914307806 -19.1917085275 -19.1917085275 Force two-norm initial, final = 0.0880152 7.90381e-08 Force max component initial, final = 0.0863706 7.15958e-08 Final line search alpha, max atom move = 1 7.15958e-08 Iterations, force evaluations = 732 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4795 | 4.4795 | 4.4795 | 0.0 | 96.36 Neigh | 0.028975 | 0.028975 | 0.028975 | 0.0 | 0.62 Comm | 0.035985 | 0.035985 | 0.035985 | 0.0 | 0.77 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.00 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.02 Other | | 0.1035 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278987 -19.198046 -19.198046 -8.1888292 2.1083823 -1.0099588 -25.664911 -19.198046 0 1279000 -19.198407 -19.198407 0.019029229 0.27451142 0.089121889 -0.30654563 -19.198407 0 1279100 -19.198492 -19.198492 0.029758836 0.041608899 0.045395693 0.0022719158 -19.198492 0 1279200 -19.198492 -19.198492 0.0021221835 0.0021946058 0.0026629309 0.0015090139 -19.198492 0 1279300 -19.198492 -19.198492 0.0014175214 0.00062656734 0.0025741228 0.0010518741 -19.198492 0 1279400 -19.198492 -19.198492 -8.4767819e-06 6.0292754e-05 5.7187363e-05 -0.00014291046 -19.198492 0 1279500 -19.198492 -19.198492 1.3938572e-06 -2.1863643e-06 -1.4139692e-06 7.7819051e-06 -19.198492 0 1279600 -19.198492 -19.198492 -8.7879173e-08 1.2405879e-07 1.5512481e-07 -5.4282112e-07 -19.198492 0 1279602 -19.198492 -19.198492 -3.6576626e-08 -6.8080231e-08 -6.9491416e-08 2.7841771e-08 -19.198492 0 Loop time of 3.89902 on 1 procs for 615 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1980462542 -19.1984923042 -19.1984923042 Force two-norm initial, final = 0.110319 6.91502e-10 Force max component initial, final = 0.108249 2.93013e-10 Final line search alpha, max atom move = 1 2.93013e-10 Iterations, force evaluations = 615 1227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7358 | 3.7358 | 3.7358 | 0.0 | 95.81 Neigh | 0.044258 | 0.044258 | 0.044258 | 0.0 | 1.14 Comm | 0.03165 | 0.03165 | 0.03165 | 0.0 | 0.81 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.02 Other | | 0.0865 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279602 -19.206172 -19.206172 -9.7959745 2.2946592 -1.0851527 -30.59743 -19.206172 0 1279700 -19.206814 -19.206814 1.5084364 2.0299942 1.3871766 1.1081383 -19.206814 0 1279800 -19.20682 -19.20682 -0.083035722 -0.13356103 -0.03737121 -0.078174921 -19.20682 0 1279900 -19.20682 -19.20682 -0.045581912 -0.061429461 -0.041832435 -0.03348384 -19.20682 0 1280000 -19.20682 -19.20682 0.0041412158 0.001530826 0.017427451 -0.0065346291 -19.20682 0 1280100 -19.20682 -19.20682 0.008187999 0.01848109 0.0042636459 0.0018192609 -19.20682 0 1280200 -19.20682 -19.20682 0.0048021061 0.0040447477 0.0058353819 0.0045261887 -19.20682 0 1280300 -19.20682 -19.20682 0.0096162736 0.0067138822 0.0076146199 0.014520319 -19.20682 0 1280400 -19.20682 -19.20682 0.0003629119 0.00025067027 -5.6913237e-05 0.00089497867 -19.20682 0 1280500 -19.20682 -19.20682 -0.00040157076 -0.00035908434 -0.00038108659 -0.00046454134 -19.20682 0 1280600 -19.20682 -19.20682 1.4347685e-05 1.662364e-05 2.4950577e-05 1.4688362e-06 -19.20682 0 1280700 -19.20682 -19.20682 4.7138779e-06 4.7325067e-06 5.4618787e-06 3.9472483e-06 -19.20682 0 1280732 -19.20682 -19.20682 -8.2373462e-07 -8.8931463e-07 -8.8051763e-07 -7.013716e-07 -19.20682 0 Loop time of 7.03795 on 1 procs for 1130 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2061717313 -19.2068199953 -19.2068199953 Force two-norm initial, final = 0.13142 6.4872e-09 Force max component initial, final = 0.129011 3.74805e-09 Final line search alpha, max atom move = 1 3.74805e-09 Iterations, force evaluations = 1130 2257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7827 | 6.7827 | 6.7827 | 0.0 | 96.37 Neigh | 0.039157 | 0.039157 | 0.039157 | 0.0 | 0.56 Comm | 0.055354 | 0.055354 | 0.055354 | 0.0 | 0.79 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.001256 | 0.001256 | 0.001256 | 0.0 | 0.02 Other | | 0.1592 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280732 -19.215817 -19.215817 -11.500537 2.1961092 -1.4775266 -35.220194 -19.215817 0 1280800 -19.216669 -19.216669 2.024351 3.1287395 0.60178167 2.3425317 -19.216669 0 1280900 -19.216692 -19.216692 -0.016382212 -0.017164393 -0.027730521 -0.0042517226 -19.216692 0 1281000 -19.216693 -19.216693 -0.0023008081 -0.0019534319 -0.00068859762 -0.0042603948 -19.216693 0 1281100 -19.216693 -19.216693 -0.00012928594 -0.00020081994 0.0005507497 -0.00073778758 -19.216693 0 1281200 -19.216693 -19.216693 -2.8885867e-05 -8.1720567e-05 -2.4977602e-05 2.0040567e-05 -19.216693 0 1281278 -19.216693 -19.216693 -1.4478983e-07 4.7941928e-07 2.3869413e-06 -3.3007301e-06 -19.216693 0 Loop time of 3.57136 on 1 procs for 546 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2158165073 -19.2166927093 -19.2166927093 Force two-norm initial, final = 0.151161 2.71527e-08 Force max component initial, final = 0.148444 1.39119e-08 Final line search alpha, max atom move = 1 1.39119e-08 Iterations, force evaluations = 546 1091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4047 | 3.4047 | 3.4047 | 0.0 | 95.33 Neigh | 0.055664 | 0.055664 | 0.055664 | 0.0 | 1.56 Comm | 0.030358 | 0.030358 | 0.030358 | 0.0 | 0.85 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.02 Other | | 0.0799 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281278 -19.226891 -19.226891 -12.901641 1.9696687 -1.3776722 -39.296919 -19.226891 0 1281300 -19.227837 -19.227837 -7.1971015 -3.5526638 -4.9217284 -13.116912 -19.227837 0 1281400 -19.227984 -19.227984 0.38341389 2.4077597 -1.5993825 0.34186454 -19.227984 0 1281500 -19.227992 -19.227992 0.078321475 -0.0090950514 0.37467311 -0.13061363 -19.227992 0 1281600 -19.227994 -19.227994 -0.17582962 -0.45186332 0.10070881 -0.17633436 -19.227994 0 1281700 -19.227999 -19.227999 0.058210879 -0.098623702 0.17755867 0.095697672 -19.227999 0 1281800 -19.227999 -19.227999 0.057000411 0.0513766 -0.0638816 0.18350623 -19.227999 0 1281900 -19.227999 -19.227999 0.0054268227 0.035841088 -0.018828404 -0.00073221631 -19.227999 0 1282000 -19.227999 -19.227999 0.00067210617 0.00034421205 0.00081297267 0.0008591338 -19.227999 0 1282100 -19.227999 -19.227999 0.00082948258 -0.0096776044 0.0087177405 0.0034483116 -19.227999 0 1282200 -19.227999 -19.227999 0.001417122 -0.00029453906 0.0035944327 0.00095147242 -19.227999 0 1282221 -19.227999 -19.227999 -0.0012144455 -0.0015410974 -0.00053343039 -0.0015688088 -19.227999 0 Loop time of 6.04082 on 1 procs for 943 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2268913648 -19.227999213 -19.227999213 Force two-norm initial, final = 0.168451 1.00026e-05 Force max component initial, final = 0.165552 6.60937e-06 Final line search alpha, max atom move = 1 6.60937e-06 Iterations, force evaluations = 943 1885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7859 | 5.7859 | 5.7859 | 0.0 | 95.78 Neigh | 0.068132 | 0.068132 | 0.068132 | 0.0 | 1.13 Comm | 0.050317 | 0.050317 | 0.050317 | 0.0 | 0.83 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.02 Other | | 0.1351 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282221 -19.239142 -19.239142 -13.718701 1.4914711 -1.1715327 -41.476041 -19.239142 0 1282300 -19.240387 -19.240387 1.8366923 1.7076241 1.0631705 2.7392823 -19.240387 0 1282400 -19.240413 -19.240413 0.014558289 -0.070934007 0.013213092 0.10139578 -19.240413 0 1282500 -19.240413 -19.240413 0.015006212 0.030721653 0.013751532 0.00054544952 -19.240413 0 1282600 -19.240413 -19.240413 0.0037586077 0.008193076 -7.6636162e-05 0.0031593833 -19.240413 0 1282700 -19.240413 -19.240413 0.00088191445 -0.0001910568 0.0014768155 0.0013599846 -19.240413 0 1282800 -19.240413 -19.240413 0.00028203872 0.00063675109 0.00031640783 -0.00010704275 -19.240413 0 1282900 -19.240413 -19.240413 4.9392169e-06 5.7258648e-06 -2.6010379e-06 1.1692824e-05 -19.240413 0 1282937 -19.240413 -19.240413 -5.1718204e-08 6.8356529e-08 2.2708178e-07 -4.5059293e-07 -19.240413 0 Loop time of 4.48513 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2391415289 -19.2404133066 -19.2404133066 Force two-norm initial, final = 0.177683 1.69463e-08 Force max component initial, final = 0.174645 3.3929e-09 Final line search alpha, max atom move = 0.5 1.69645e-09 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2977 | 4.2977 | 4.2977 | 0.0 | 95.82 Neigh | 0.049783 | 0.049783 | 0.049783 | 0.0 | 1.11 Comm | 0.036654 | 0.036654 | 0.036654 | 0.0 | 0.82 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.02 Other | | 0.1001 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282937 -19.251956 -19.251956 -14.041856 0.61658219 -0.85799032 -41.884161 -19.251956 0 1283000 -19.253237 -19.253237 1.5477531 1.3670075 1.0019214 2.2743303 -19.253237 0 1283100 -19.253258 -19.253258 -0.20614502 -0.34431031 0.69763291 -0.97175766 -19.253258 0 1283200 -19.253264 -19.253264 0.31091069 0.019720653 0.50720679 0.40580462 -19.253264 0 1283300 -19.253274 -19.253274 0.43712684 0.46948132 1.277939 -0.4360398 -19.253274 0 1283400 -19.253277 -19.253277 -0.18871918 -0.28532431 -0.17571658 -0.10511666 -19.253277 0 1283500 -19.253277 -19.253277 -0.024932052 -0.026451173 -0.031042338 -0.017302643 -19.253277 0 1283600 -19.253277 -19.253277 0.011668183 0.010803285 -0.041325219 0.065526482 -19.253277 0 1283700 -19.253277 -19.253277 3.6656534e-05 -0.004522621 0.0050035992 -0.00037100858 -19.253277 0 1283800 -19.253277 -19.253277 0.00036588983 0.00095567474 -0.00090450275 0.0010464975 -19.253277 0 1283900 -19.253277 -19.253277 -8.6957361e-08 1.3191026e-06 -8.0135081e-07 -7.786239e-07 -19.253277 0 1283994 -19.253277 -19.253277 -2.6402339e-09 -1.3365151e-08 -1.067915e-08 1.6123599e-08 -19.253277 0 Loop time of 6.6438 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.251955514 -19.2532769216 -19.2532769216 Force two-norm initial, final = 0.179296 6.47424e-10 Force max component initial, final = 0.176273 1.52881e-10 Final line search alpha, max atom move = 0.5 7.64405e-11 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3916 | 6.3916 | 6.3916 | 0.0 | 96.20 Neigh | 0.050869 | 0.050869 | 0.050869 | 0.0 | 0.77 Comm | 0.052612 | 0.052612 | 0.052612 | 0.0 | 0.79 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0011833 | 0.0011833 | 0.0011833 | 0.0 | 0.02 Other | | 0.1472 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283994 -19.264325 -19.264325 -13.177774 -0.51414551 -0.025287479 -38.993888 -19.264325 0 1284000 -19.265099 -19.265099 2.7396412 4.5162048 4.4136665 -0.71094773 -19.265099 0 1284100 -19.265476 -19.265476 0.41396645 0.33785536 -0.95580145 1.8598454 -19.265476 0 1284200 -19.265486 -19.265486 0.053469572 -0.17171569 0.10448588 0.22763853 -19.265486 0 1284300 -19.265488 -19.265488 0.089752948 0.079734871 -0.058364828 0.2478888 -19.265488 0 1284400 -19.265488 -19.265488 -0.016256385 -0.047293623 -0.031417296 0.029941765 -19.265488 0 1284500 -19.265488 -19.265488 -0.0030500993 -0.0040751885 -0.0066354673 0.0015603578 -19.265488 0 1284600 -19.265488 -19.265488 -0.00087434261 -0.0023354468 -0.0016201481 0.0013325671 -19.265488 0 1284700 -19.265488 -19.265488 0.0004114559 0.00037023887 0.00037251561 0.00049161323 -19.265488 0 1284800 -19.265488 -19.265488 3.9190795e-07 -2.3293515e-06 -2.5743921e-06 6.0794675e-06 -19.265488 0 1284807 -19.265488 -19.265488 -3.2718172e-06 -6.2061525e-05 5.6405645e-06 4.6605509e-05 -19.265488 0 Loop time of 5.17086 on 1 procs for 813 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2643254864 -19.2654876438 -19.2654876438 Force two-norm initial, final = 0.166888 3.28941e-07 Force max component initial, final = 0.164026 2.60907e-07 Final line search alpha, max atom move = 1 2.60907e-07 Iterations, force evaluations = 813 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9613 | 4.9613 | 4.9613 | 0.0 | 95.95 Neigh | 0.052559 | 0.052559 | 0.052559 | 0.0 | 1.02 Comm | 0.041556 | 0.041556 | 0.041556 | 0.0 | 0.80 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.02 Other | | 0.1144 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 57 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284807 -19.274697 -19.274697 -10.981618 -2.0933942 1.0743195 -31.925779 -19.274697 0 1284900 -19.275452 -19.275452 0.77622524 1.1118825 -0.81029235 2.0270855 -19.275452 0 1285000 -19.275462 -19.275462 -0.085719119 -0.1186938 -0.11108429 -0.027379276 -19.275462 0 1285100 -19.275462 -19.275462 -0.0028871958 5.2550661e-05 -0.0051204145 -0.0035937235 -19.275462 0 1285200 -19.275462 -19.275462 0.0017297627 0.00084515957 0.00078981237 0.0035543161 -19.275462 0 1285300 -19.275462 -19.275462 9.0946605e-05 3.1557816e-05 3.4407154e-05 0.00020687485 -19.275462 0 1285332 -19.275462 -19.275462 1.0587529e-05 1.6443902e-05 3.2251331e-06 1.2093552e-05 -19.275462 0 Loop time of 3.30943 on 1 procs for 525 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.274696811 -19.2754624406 -19.2754624406 Force two-norm initial, final = 0.13695 1.30258e-07 Force max component initial, final = 0.134232 6.91079e-08 Final line search alpha, max atom move = 1 6.91079e-08 Iterations, force evaluations = 525 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.158 | 3.158 | 3.158 | 0.0 | 95.42 Neigh | 0.050148 | 0.050148 | 0.050148 | 0.0 | 1.52 Comm | 0.02772 | 0.02772 | 0.02772 | 0.0 | 0.84 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.00 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.02 Other | | 0.07286 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285332 -19.281213 -19.281213 -6.8875606 -3.7565083 2.4590114 -19.365185 -19.281213 0 1285400 -19.281486 -19.281486 0.68919771 0.52747359 -0.15051562 1.6906352 -19.281486 0 1285500 -19.28149 -19.28149 0.081805618 0.17349399 0.14538651 -0.073463638 -19.28149 0 1285600 -19.281491 -19.281491 0.026112433 -0.07394963 0.081222089 0.07106484 -19.281491 0 1285700 -19.281491 -19.281491 -0.0030433269 0.0029934091 0.0095226163 -0.021646006 -19.281491 0 1285800 -19.281491 -19.281491 -5.3492403e-05 5.9628863e-05 0.00019096402 -0.00041107009 -19.281491 0 1285900 -19.281491 -19.281491 -6.712901e-05 -8.1695312e-05 -7.0632373e-05 -4.9059346e-05 -19.281491 0 1285909 -19.281491 -19.281491 1.8904905e-05 9.1589575e-06 1.3995435e-05 3.3560322e-05 -19.281491 0 Loop time of 3.69908 on 1 procs for 577 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2812134376 -19.2814914309 -19.2814914309 Force two-norm initial, final = 0.0849911 2.56416e-07 Force max component initial, final = 0.0813916 1.41061e-07 Final line search alpha, max atom move = 1 1.41061e-07 Iterations, force evaluations = 577 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.553 | 3.553 | 3.553 | 0.0 | 96.05 Neigh | 0.033148 | 0.033148 | 0.033148 | 0.0 | 0.90 Comm | 0.029271 | 0.029271 | 0.029271 | 0.0 | 0.79 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.02 Other | | 0.08287 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285909 -19.282514 -19.282514 -1.3167877 -5.0461807 4.2927509 -3.1969333 -19.282514 0 1286000 -19.282523 -19.282523 -4.732706e-05 0.0006991081 0.00025806661 -0.0010991559 -19.282523 0 1286100 -19.282523 -19.282523 0.0025438304 0.0080933844 0.003336186 -0.0037980792 -19.282523 0 1286200 -19.282523 -19.282523 0.005416678 0.0050830696 0.0022184759 0.0089484886 -19.282523 0 1286300 -19.282523 -19.282523 -0.0010185752 -0.002966438 -0.0015031551 0.0014138675 -19.282523 0 1286400 -19.282523 -19.282523 -0.0051440992 -0.0044002674 -0.0027579578 -0.0082740724 -19.282523 0 1286500 -19.282523 -19.282523 -0.00083759212 -0.0014888942 0.00022663522 -0.0012505173 -19.282523 0 1286600 -19.282523 -19.282523 -0.00037280587 -0.00083107718 0.00015656885 -0.00044390928 -19.282523 0 1286700 -19.282523 -19.282523 -0.00070844709 -0.00021257156 -0.0018972172 -1.5552533e-05 -19.282523 0 1286719 -19.282523 -19.282523 7.6029893e-05 0.00034699235 -0.00040760603 0.00028870336 -19.282523 0 Loop time of 5.10171 on 1 procs for 810 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2825141599 -19.2825233084 -19.2825233084 Force two-norm initial, final = 0.031021 2.58005e-06 Force max component initial, final = 0.0212045 1.71257e-06 Final line search alpha, max atom move = 1 1.71257e-06 Iterations, force evaluations = 810 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9406 | 4.9406 | 4.9406 | 0.0 | 96.84 Neigh | 0.00703 | 0.00703 | 0.00703 | 0.0 | 0.14 Comm | 0.038539 | 0.038539 | 0.038539 | 0.0 | 0.76 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.02 Other | | 0.1144 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286719 -19.278709 -19.278709 4.2194212 -6.1694295 5.871369 12.956324 -19.278709 0 1286800 -19.278826 -19.278826 0.42149307 0.44324196 0.21816413 0.60307313 -19.278826 0 1286900 -19.278828 -19.278828 0.067502827 0.037363006 0.11192228 0.053223191 -19.278828 0 1287000 -19.278828 -19.278828 -0.057097147 -0.087609349 -0.082184083 -0.0014980082 -19.278828 0 1287100 -19.278828 -19.278828 -0.0024225782 -0.0091789097 -0.0038977635 0.0058089386 -19.278828 0 1287200 -19.278828 -19.278828 -0.0030962361 -0.0032668515 -0.0049927406 -0.0010291162 -19.278828 0 1287300 -19.278828 -19.278828 -0.00044197316 -0.00043644242 -0.00026548976 -0.0006239873 -19.278828 0 1287400 -19.278828 -19.278828 -0.00014720435 3.9507314e-05 -0.00011414237 -0.00036697798 -19.278828 0 1287425 -19.278828 -19.278828 2.0289528e-09 2.682135e-07 -1.5127949e-07 -1.1084715e-07 -19.278828 0 Loop time of 4.48215 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.278709057 -19.2788277448 -19.2788277448 Force two-norm initial, final = 0.0660018 1.70058e-07 Force max component initial, final = 0.0544414 3.03856e-08 Final line search alpha, max atom move = 0.5 1.51928e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3282 | 4.3282 | 4.3282 | 0.0 | 96.57 Neigh | 0.01814 | 0.01814 | 0.01814 | 0.0 | 0.40 Comm | 0.034468 | 0.034468 | 0.034468 | 0.0 | 0.77 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.02 Other | | 0.1004 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287425 -19.271328 -19.271328 8.604087 -6.5030137 6.7894517 25.525823 -19.271328 0 1287500 -19.271749 -19.271749 0.083460023 0.90859109 0.97142868 -1.6296397 -19.271749 0 1287600 -19.271756 -19.271756 0.033503713 0.0059225313 0.078124787 0.016463822 -19.271756 0 1287700 -19.271756 -19.271756 0.00067779064 -0.016382388 -0.0037137482 0.022129508 -19.271756 0 1287800 -19.271756 -19.271756 0.0036047934 0.0063677744 0.0030691943 0.0013774115 -19.271756 0 1287900 -19.271756 -19.271756 0.00026657367 7.7764733e-05 0.00060709843 0.00011485783 -19.271756 0 1287977 -19.271756 -19.271756 7.1320649e-07 3.1444361e-06 -1.195059e-05 1.0945773e-05 -19.271756 0 Loop time of 3.54117 on 1 procs for 552 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2713276892 -19.2717563179 -19.2717563179 Force two-norm initial, final = 0.116157 8.92587e-08 Force max component initial, final = 0.107271 5.02285e-08 Final line search alpha, max atom move = 0.5 2.51142e-08 Iterations, force evaluations = 552 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4022 | 3.4022 | 3.4022 | 0.0 | 96.07 Neigh | 0.033063 | 0.033063 | 0.033063 | 0.0 | 0.93 Comm | 0.028005 | 0.028005 | 0.028005 | 0.0 | 0.79 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.02 Other | | 0.07721 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287977 -19.262344 -19.262344 11.035781 -6.1749775 6.8956934 32.386628 -19.262344 0 1288000 -19.262919 -19.262919 4.8462038 9.3735604 5.0623053 0.10274583 -19.262919 0 1288100 -19.263003 -19.263003 0.04621474 -0.066809842 0.057126578 0.14832748 -19.263003 0 1288200 -19.263004 -19.263004 -0.0047754542 0.012922733 -0.016024906 -0.011224189 -19.263004 0 1288300 -19.263004 -19.263004 7.6081952e-05 4.2694512e-05 -3.536298e-05 0.00022091432 -19.263004 0 1288400 -19.263004 -19.263004 -0.00075272183 -0.0016555207 -0.00082429999 0.00022165523 -19.263004 0 1288407 -19.263004 -19.263004 -6.8106155e-05 -0.00013857475 -0.00058526725 0.00051952353 -19.263004 0 Loop time of 2.73314 on 1 procs for 430 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2623435878 -19.2630040293 -19.2630040293 Force two-norm initial, final = 0.14395 3.36391e-06 Force max component initial, final = 0.136137 2.46071e-06 Final line search alpha, max atom move = 1 2.46071e-06 Iterations, force evaluations = 430 859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6127 | 2.6127 | 2.6127 | 0.0 | 95.59 Neigh | 0.036521 | 0.036521 | 0.036521 | 0.0 | 1.34 Comm | 0.022668 | 0.022668 | 0.022668 | 0.0 | 0.83 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.02 Other | | 0.06062 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288407 -19.253208 -19.253208 11.726325 -5.5564094 6.4226826 34.312701 -19.253208 0 1288500 -19.253923 -19.253923 -0.33847792 -0.40098457 -0.242237 -0.3722122 -19.253923 0 1288600 -19.253929 -19.253929 -0.045030554 -0.04000822 -0.093538228 -0.0015452141 -19.253929 0 1288700 -19.253929 -19.253929 0.030877058 -0.051509098 0.033695173 0.1104451 -19.253929 0 1288800 -19.25393 -19.25393 0.0059601916 0.0026257979 0.0075925907 0.0076621861 -19.25393 0 1288900 -19.25393 -19.25393 -0.004299694 -0.0048312701 -0.0063455812 -0.0017222307 -19.25393 0 1288991 -19.25393 -19.25393 -3.3365519e-05 -8.39411e-05 -0.00028302905 0.0002668736 -19.25393 0 Loop time of 3.69576 on 1 procs for 584 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2532082045 -19.2539298601 -19.2539298601 Force two-norm initial, final = 0.151091 1.94454e-06 Force max component initial, final = 0.144279 1.19042e-06 Final line search alpha, max atom move = 1 1.19042e-06 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5355 | 3.5355 | 3.5355 | 0.0 | 95.66 Neigh | 0.046638 | 0.046638 | 0.046638 | 0.0 | 1.26 Comm | 0.030467 | 0.030467 | 0.030467 | 0.0 | 0.82 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.02 Other | | 0.0824 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288991 -19.244829 -19.244829 10.885057 -5.1386263 5.5519554 32.241842 -19.244829 0 1289000 -19.245267 -19.245267 0.86911104 2.7994273 1.6793373 -1.8714315 -19.245267 0 1289100 -19.245459 -19.245459 1.0100155 0.8461985 0.24471439 1.9391335 -19.245459 0 1289200 -19.245462 -19.245462 -0.094331451 -0.059717296 -0.099498466 -0.12377859 -19.245462 0 1289300 -19.245462 -19.245462 0.0021094073 0.018259632 0.055595137 -0.067526547 -19.245462 0 1289400 -19.245462 -19.245462 0.0021099543 0.0042269096 0.00025187055 0.0018510827 -19.245462 0 1289500 -19.245462 -19.245462 0.00088695734 7.7752976e-05 0.0010340126 0.0015491064 -19.245462 0 1289600 -19.245462 -19.245462 -6.8250471e-05 0.00013204588 -0.00029857734 -3.8219955e-05 -19.245462 0 1289700 -19.245462 -19.245462 1.4303498e-05 0.0001391447 -9.8587054e-05 2.3528516e-06 -19.245462 0 1289800 -19.245462 -19.245462 6.5851808e-06 6.0259736e-06 2.5820236e-06 1.1147545e-05 -19.245462 0 1289844 -19.245462 -19.245462 2.3356954e-05 4.1651068e-05 6.616025e-06 2.180377e-05 -19.245462 0 Loop time of 5.38919 on 1 procs for 853 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2448288954 -19.2454622067 -19.2454622067 Force two-norm initial, final = 0.141594 2.00031e-07 Force max component initial, final = 0.135619 1.75273e-07 Final line search alpha, max atom move = 1 1.75273e-07 Iterations, force evaluations = 853 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2023 | 5.2023 | 5.2023 | 0.0 | 96.53 Neigh | 0.024641 | 0.024641 | 0.024641 | 0.0 | 0.46 Comm | 0.041348 | 0.041348 | 0.041348 | 0.0 | 0.77 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.02 Other | | 0.1198 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289844 -19.23763 -19.23763 9.5375575 -4.1867221 4.630394 28.169001 -19.23763 0 1289900 -19.238093 -19.238093 0.22083962 0.28894695 0.16879459 0.20477732 -19.238093 0 1290000 -19.238113 -19.238113 -0.15027139 -0.14241918 -0.17878877 -0.12960621 -19.238113 0 1290100 -19.238113 -19.238113 0.011415438 0.013908296 0.010016133 0.010321884 -19.238113 0 1290200 -19.238113 -19.238113 -0.0011901214 -0.0012007513 -0.0011824324 -0.0011871806 -19.238113 0 1290241 -19.238113 -19.238113 -0.0020385548 -0.0016577177 -0.002844426 -0.0016135209 -19.238113 0 Loop time of 2.47815 on 1 procs for 397 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2376297944 -19.2381128503 -19.2381128503 Force two-norm initial, final = 0.123373 1.55205e-05 Force max component initial, final = 0.118527 1.19716e-05 Final line search alpha, max atom move = 1 1.19716e-05 Iterations, force evaluations = 397 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3719 | 2.3719 | 2.3719 | 0.0 | 95.71 Neigh | 0.030539 | 0.030539 | 0.030539 | 0.0 | 1.23 Comm | 0.020207 | 0.020207 | 0.020207 | 0.0 | 0.82 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.02 Other | | 0.05495 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290241 -19.231842 -19.231842 7.6807614 -3.4150089 3.595673 22.86162 -19.231842 0 1290300 -19.232147 -19.232147 -2.0562403 -3.5428424 -0.60435292 -2.0215257 -19.232147 0 1290400 -19.232162 -19.232162 0.0087767681 -0.00059752507 0.019526931 0.0074008982 -19.232162 0 1290500 -19.232162 -19.232162 -0.0090786184 0.0015880392 -0.0061942067 -0.022629688 -19.232162 0 1290600 -19.232162 -19.232162 -0.00051355914 0.00049688746 -0.00044656391 -0.001591001 -19.232162 0 1290700 -19.232162 -19.232162 -4.6625584e-05 -3.0415723e-05 -1.0448863e-05 -9.9012165e-05 -19.232162 0 1290800 -19.232162 -19.232162 -4.453049e-08 -6.1293503e-08 -4.3030665e-09 -6.7994902e-08 -19.232162 0 1290817 -19.232162 -19.232162 6.9184756e-09 2.7365969e-08 -1.5170238e-09 -5.0935188e-09 -19.232162 0 Loop time of 3.5908 on 1 procs for 576 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2318424553 -19.2321618113 -19.2321618113 Force two-norm initial, final = 0.100037 1.49969e-10 Force max component initial, final = 0.0962239 1.15216e-10 Final line search alpha, max atom move = 0.5 5.76082e-11 Iterations, force evaluations = 576 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4534 | 3.4534 | 3.4534 | 0.0 | 96.17 Neigh | 0.028693 | 0.028693 | 0.028693 | 0.0 | 0.80 Comm | 0.028528 | 0.028528 | 0.028528 | 0.0 | 0.79 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.02 Other | | 0.07939 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290817 -19.227551 -19.227551 5.8072109 -2.4142071 2.6830311 17.152809 -19.227551 0 1290900 -19.227728 -19.227728 -0.1335181 -1.0440702 0.42212042 0.22139548 -19.227728 0 1291000 -19.22773 -19.22773 -0.0094676856 0.0060347224 0.0041142376 -0.038552017 -19.22773 0 1291100 -19.22773 -19.22773 0.0039062932 -0.0044354143 0.0010009556 0.015153338 -19.22773 0 1291200 -19.22773 -19.22773 -0.0018475464 0.004041564 -0.0062775221 -0.0033066812 -19.22773 0 1291300 -19.22773 -19.22773 -0.00086557194 -0.0012519895 -0.00037700535 -0.00096772098 -19.22773 0 1291400 -19.22773 -19.22773 1.1448345e-05 7.445799e-05 -1.8213194e-05 -2.1899762e-05 -19.22773 0 1291447 -19.22773 -19.22773 2.0864048e-06 2.6169895e-06 1.4207356e-06 2.2214891e-06 -19.22773 0 Loop time of 4.02184 on 1 procs for 630 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2275507659 -19.2277300504 -19.2277300504 Force two-norm initial, final = 0.0749445 1.87074e-08 Force max component initial, final = 0.0722136 1.102e-08 Final line search alpha, max atom move = 1 1.102e-08 Iterations, force evaluations = 630 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8751 | 3.8751 | 3.8751 | 0.0 | 96.35 Neigh | 0.023842 | 0.023842 | 0.023842 | 0.0 | 0.59 Comm | 0.031873 | 0.031873 | 0.031873 | 0.0 | 0.79 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.02 Other | | 0.09021 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291447 -19.224801 -19.224801 3.5717427 -1.6574617 1.5873192 10.785371 -19.224801 0 1291500 -19.224869 -19.224869 -0.044476566 0.43963918 -0.090338066 -0.48273081 -19.224869 0 1291600 -19.224872 -19.224872 -0.26522993 -0.29152695 -0.49242485 -0.011737996 -19.224872 0 1291700 -19.224873 -19.224873 0.0012475491 0.12959365 -0.016420939 -0.10943006 -19.224873 0 1291800 -19.224874 -19.224874 -0.083625724 0.63604766 -0.37961389 -0.50731095 -19.224874 0 1291900 -19.224875 -19.224875 0.01111582 0.0074665032 0.029332252 -0.0034512964 -19.224875 0 1292000 -19.224875 -19.224875 0.0014032168 0.0021904377 0.00057920745 0.0014400051 -19.224875 0 1292100 -19.224875 -19.224875 0.00080274093 0.00054092818 0.0012959696 0.00057132505 -19.224875 0 1292156 -19.224875 -19.224875 1.7131681e-06 0.00019691868 -0.00018564658 -6.132596e-06 -19.224875 0 Loop time of 4.56254 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2248008567 -19.2248746202 -19.2248746202 Force two-norm initial, final = 0.0471743 1.14967e-06 Force max component initial, final = 0.0454153 8.29304e-07 Final line search alpha, max atom move = 1 8.29304e-07 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4123 | 4.4123 | 4.4123 | 0.0 | 96.71 Neigh | 0.012199 | 0.012199 | 0.012199 | 0.0 | 0.27 Comm | 0.034708 | 0.034708 | 0.034708 | 0.0 | 0.76 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.02 Other | | 0.1024 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292156 -19.223603 -19.223603 1.4159701 -0.83446194 0.66008725 4.4222849 -19.223603 0 1292200 -19.223616 -19.223616 -0.12828255 -0.17922862 -0.11442094 -0.091198072 -19.223616 0 1292300 -19.223617 -19.223617 -0.032859005 -0.068470258 -0.012159822 -0.017946936 -19.223617 0 1292400 -19.223617 -19.223617 -0.035921738 -0.00080322951 -0.030911242 -0.076050741 -19.223617 0 1292500 -19.223617 -19.223617 -0.055781568 -0.071945905 -0.051060757 -0.044338042 -19.223617 0 1292600 -19.223617 -19.223617 0.00025800291 0.0002675473 -0.00084192941 0.0013483909 -19.223617 0 1292700 -19.223617 -19.223617 4.0454947e-06 0.00010505229 -4.8524412e-05 -4.4391395e-05 -19.223617 0 1292800 -19.223617 -19.223617 1.4411345e-06 2.4136558e-06 2.3781904e-05 -2.1872156e-05 -19.223617 0 1292860 -19.223617 -19.223617 7.5415794e-07 4.0933574e-06 3.603024e-06 -5.4339076e-06 -19.223617 0 Loop time of 4.40744 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2236029294 -19.2236170715 -19.2236170715 Force two-norm initial, final = 0.0194999 4.59827e-08 Force max component initial, final = 0.0186237 2.28839e-08 Final line search alpha, max atom move = 0.5 1.1442e-08 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2686 | 4.2686 | 4.2686 | 0.0 | 96.85 Neigh | 0.0050569 | 0.0050569 | 0.0050569 | 0.0 | 0.11 Comm | 0.033503 | 0.033503 | 0.033503 | 0.0 | 0.76 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.00 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.02 Other | | 0.09937 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292860 -19.223948 -19.223948 -0.28700652 0.28814154 -0.14791935 -1.0012418 -19.223948 0 1292900 -19.223949 -19.223949 0.012919374 -0.02246401 0.013223331 0.0479988 -19.223949 0 1293000 -19.223949 -19.223949 -0.00056291842 -0.0044452705 -0.0044832881 0.0072398034 -19.223949 0 1293100 -19.223949 -19.223949 -2.9067746e-05 0.00070475102 0.00059260624 -0.0013845605 -19.223949 0 1293200 -19.223949 -19.223949 -0.00052155931 -0.0013666256 -0.00090607345 0.00070802112 -19.223949 0 1293300 -19.223949 -19.223949 0.00050383886 0.00055831849 0.00022552151 0.00072767657 -19.223949 0 1293400 -19.223949 -19.223949 8.9152357e-05 -8.3318677e-05 0.00056743522 -0.00021665947 -19.223949 0 1293500 -19.223949 -19.223949 1.2036665e-05 -3.2510437e-05 -0.00018911654 0.00025773697 -19.223949 0 1293566 -19.223949 -19.223949 -8.6195878e-07 5.0222027e-07 -2.3302676e-06 -7.5782898e-07 -19.223949 0 Loop time of 4.54102 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2239482268 -19.2239490447 -19.2239490447 Force two-norm initial, final = 0.0045168 2.74477e-07 Force max component initial, final = 0.00421678 5.67643e-08 Final line search alpha, max atom move = 0.5 2.83822e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.404 | 4.404 | 4.404 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033814 | 0.033814 | 0.033814 | 0.0 | 0.74 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.02 Other | | 0.1022 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293566 -19.225845 -19.225845 -2.3878949 1.0637939 -1.0805465 -7.146932 -19.225845 0 1293600 -19.225876 -19.225876 -0.40040419 0.18212591 -0.70696378 -0.67637472 -19.225876 0 1293700 -19.225878 -19.225878 0.0357292 0.043199231 -0.028157924 0.092146294 -19.225878 0 1293800 -19.225878 -19.225878 0.014390492 0.02952697 -0.016688491 0.030332995 -19.225878 0 1293900 -19.225878 -19.225878 0.018592715 0.037747603 -0.001347933 0.019378476 -19.225878 0 1294000 -19.225878 -19.225878 0.017526982 0.019540947 0.020513754 0.012526245 -19.225878 0 1294100 -19.225878 -19.225878 0.0036424552 0.011197598 0.00065147454 -0.00092170687 -19.225878 0 1294200 -19.225878 -19.225878 0.00028276441 -0.00072096354 0.0014643563 0.00010490048 -19.225878 0 1294278 -19.225878 -19.225878 1.8452518e-05 1.8565276e-05 1.564184e-05 2.1150439e-05 -19.225878 0 Loop time of 4.45136 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2258452468 -19.2258778295 -19.2258778295 Force two-norm initial, final = 0.0312294 6.19757e-07 Force max component initial, final = 0.0300993 1.14578e-07 Final line search alpha, max atom move = 0.5 5.72892e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3097 | 4.3097 | 4.3097 | 0.0 | 96.82 Neigh | 0.0068367 | 0.0068367 | 0.0068367 | 0.0 | 0.15 Comm | 0.033663 | 0.033663 | 0.033663 | 0.0 | 0.76 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.02 Other | | 0.1002 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294278 -19.229285 -19.229285 -4.15342 1.9464712 -1.8358096 -12.570922 -19.229285 0 1294300 -19.229377 -19.229377 0.66234779 1.0234287 1.7924134 -0.82879873 -19.229377 0 1294400 -19.229389 -19.229389 0.049470204 0.24932659 0.11231177 -0.21322775 -19.229389 0 1294500 -19.229391 -19.229391 0.15353859 0.23019212 0.17178217 0.058641489 -19.229391 0 1294600 -19.229391 -19.229391 -0.074285982 -0.042881492 -0.095282265 -0.084694187 -19.229391 0 1294700 -19.229391 -19.229391 -0.0037299984 -0.0035521529 0.00062129938 -0.0082591417 -19.229391 0 1294800 -19.229391 -19.229391 -0.00091699399 -0.00060349418 -2.7971735e-05 -0.0021195161 -19.229391 0 1294900 -19.229391 -19.229391 -0.00021068295 -0.00013924872 -0.0004945442 1.7440729e-06 -19.229391 0 1295000 -19.229391 -19.229391 -2.8253453e-07 -2.6033847e-06 1.0088651e-05 -8.3328702e-06 -19.229391 0 1295004 -19.229391 -19.229391 3.8606489e-07 6.9013771e-07 2.9419698e-07 1.7385998e-07 -19.229391 0 Loop time of 4.47508 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2292847456 -19.2293908951 -19.2293908951 Force two-norm initial, final = 0.0549711 1.94172e-08 Force max component initial, final = 0.052938 3.45967e-09 Final line search alpha, max atom move = 0.5 1.72983e-09 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3055 | 4.3055 | 4.3055 | 0.0 | 96.21 Neigh | 0.033599 | 0.033599 | 0.033599 | 0.0 | 0.75 Comm | 0.035343 | 0.035343 | 0.035343 | 0.0 | 0.79 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.02 Other | | 0.09963 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295004 -19.234243 -19.234243 -5.8907892 2.5575444 -2.4992407 -17.730671 -19.234243 0 1295100 -19.23446 -19.23446 0.047356749 -0.050795491 -0.004182247 0.19704799 -19.23446 0 1295200 -19.23446 -19.23446 -0.016685429 -0.00062075848 -0.046073804 -0.0033617243 -19.23446 0 1295300 -19.23446 -19.23446 0.0028819286 -0.02867161 0.011102937 0.026214458 -19.23446 0 1295400 -19.23446 -19.23446 -0.0073214733 -0.004494012 0.0023597243 -0.019830132 -19.23446 0 1295500 -19.23446 -19.23446 -0.00034529213 0.0012882584 -0.0014464201 -0.00087771469 -19.23446 0 1295600 -19.23446 -19.23446 -0.00013760383 0.0001471192 -0.00025590019 -0.00030403049 -19.23446 0 1295700 -19.23446 -19.23446 -1.3094978e-05 -6.6563114e-07 -1.9227444e-05 -1.9391858e-05 -19.23446 0 1295715 -19.23446 -19.23446 -1.1197656e-09 4.1068782e-07 -4.7687373e-07 6.2826614e-08 -19.23446 0 Loop time of 4.49023 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2342429504 -19.2344599936 -19.2344599936 Force two-norm initial, final = 0.077376 3.27983e-09 Force max component initial, final = 0.0746554 2.0075e-09 Final line search alpha, max atom move = 0.5 1.00375e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3292 | 4.3292 | 4.3292 | 0.0 | 96.41 Neigh | 0.025853 | 0.025853 | 0.025853 | 0.0 | 0.58 Comm | 0.034912 | 0.034912 | 0.034912 | 0.0 | 0.78 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.00 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.02 Other | | 0.09931 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295715 -19.240657 -19.240657 -7.5449066 3.373957 -3.4204374 -22.588239 -19.240657 0 1295800 -19.241011 -19.241011 0.095715028 -0.79748717 0.43530952 0.64932273 -19.241011 0 1295900 -19.241013 -19.241013 0.027940733 -0.035766989 -0.0089039709 0.12849316 -19.241013 0 1296000 -19.241013 -19.241013 0.017803049 0.0031856824 0.0099096454 0.04031382 -19.241013 0 1296100 -19.241013 -19.241013 -0.00293582 0.0068967643 -0.015292969 -0.00041125533 -19.241013 0 1296200 -19.241013 -19.241013 -0.0010588055 -0.0029579884 0.0033589034 -0.0035773315 -19.241013 0 1296300 -19.241013 -19.241013 0.00028744366 -0.00010322358 0.00012753325 0.00083802131 -19.241013 0 1296400 -19.241013 -19.241013 -1.3675927e-05 -1.1758862e-05 -1.5601862e-05 -1.3667056e-05 -19.241013 0 1296424 -19.241013 -19.241013 2.376674e-08 3.3534476e-06 -3.4588903e-06 1.767429e-07 -19.241013 0 Loop time of 4.44943 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2406574188 -19.2410133107 -19.2410133107 Force two-norm initial, final = 0.0987617 3.11951e-08 Force max component initial, final = 0.0950882 1.45572e-08 Final line search alpha, max atom move = 0.5 7.27861e-09 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2843 | 4.2843 | 4.2843 | 0.0 | 96.29 Neigh | 0.030881 | 0.030881 | 0.030881 | 0.0 | 0.69 Comm | 0.034784 | 0.034784 | 0.034784 | 0.0 | 0.78 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.02 Other | | 0.09859 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296424 -19.248372 -19.248372 -9.0105491 3.909379 -4.3723052 -26.568721 -19.248372 0 1296500 -19.248862 -19.248862 -0.16182572 0.22346084 -0.11266114 -0.59627686 -19.248862 0 1296600 -19.248873 -19.248873 0.17702404 0.071666345 0.24381432 0.21559145 -19.248873 0 1296700 -19.248874 -19.248874 0.096863502 0.037416203 0.11726725 0.13590705 -19.248874 0 1296800 -19.248874 -19.248874 0.010697242 0.021949574 0.0092420235 0.00090012996 -19.248874 0 1296900 -19.248874 -19.248874 -0.028094166 -0.02044351 -0.00040455205 -0.063434437 -19.248874 0 1297000 -19.248874 -19.248874 -0.00037336354 -0.00013882657 -0.00077363843 -0.00020762563 -19.248874 0 1297100 -19.248874 -19.248874 -0.00010493346 -0.00032843547 -7.4312801e-05 8.7947878e-05 -19.248874 0 1297130 -19.248874 -19.248874 -5.7847219e-08 -7.6643373e-07 -2.3095313e-07 8.2384521e-07 -19.248874 0 Loop time of 4.37234 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2483715919 -19.2488739509 -19.2488739509 Force two-norm initial, final = 0.116344 1.24408e-07 Force max component initial, final = 0.111815 2.60767e-08 Final line search alpha, max atom move = 0.5 1.30384e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1966 | 4.1966 | 4.1966 | 0.0 | 95.98 Neigh | 0.041297 | 0.041297 | 0.041297 | 0.0 | 0.94 Comm | 0.035631 | 0.035631 | 0.035631 | 0.0 | 0.81 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.02 Other | | 0.09784 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43530 ave 43530 max 43530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43530 Ave neighs/atom = 375.259 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297130 -19.257062 -19.257062 -9.9235389 4.5943718 -5.1062973 -29.258691 -19.257062 0 1297200 -19.257666 -19.257666 -3.5621372 -1.9691043 -2.8883819 -5.8289254 -19.257666 0 1297300 -19.257685 -19.257685 -0.044030119 -0.04699773 -0.070696389 -0.014396239 -19.257685 0 1297400 -19.257685 -19.257685 -0.064842164 -0.14550804 -0.050854235 0.0018357858 -19.257685 0 1297500 -19.257685 -19.257685 -0.0039535347 0.0081428748 -0.0094942024 -0.010509276 -19.257685 0 1297600 -19.257685 -19.257685 -0.016196817 -0.024921301 -0.0037500327 -0.019919117 -19.257685 0 1297700 -19.257685 -19.257685 0.00050497767 0.00036104903 0.00075608337 0.00039780061 -19.257685 0 1297800 -19.257685 -19.257685 -3.4309282e-05 -6.4806525e-05 -1.0252726e-05 -2.7868594e-05 -19.257685 0 1297861 -19.257685 -19.257685 -9.8448097e-07 3.9490075e-07 -2.3631906e-06 -9.8515308e-07 -19.257685 0 Loop time of 4.62181 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2570619565 -19.2576849245 -19.2576849245 Force two-norm initial, final = 0.128485 3.91264e-08 Force max component initial, final = 0.123097 9.93954e-09 Final line search alpha, max atom move = 0.5 4.96977e-09 Iterations, force evaluations = 731 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4405 | 4.4405 | 4.4405 | 0.0 | 96.08 Neigh | 0.03969 | 0.03969 | 0.03969 | 0.0 | 0.86 Comm | 0.037395 | 0.037395 | 0.037395 | 0.0 | 0.81 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.02 Other | | 0.1033 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43514 ave 43514 max 43514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43514 Ave neighs/atom = 375.121 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297861 -19.26614 -19.26614 -10.082592 5.1102729 -5.7066142 -29.651434 -19.26614 0 1297900 -19.266743 -19.266743 -0.29357688 -0.80769429 -0.26877839 0.19574205 -19.266743 0 1298000 -19.266789 -19.266789 0.09291036 -0.097765717 0.096261584 0.28023521 -19.266789 0 1298100 -19.26679 -19.26679 -0.029793166 -0.023084881 0.047140728 -0.11343535 -19.26679 0 1298200 -19.26679 -19.26679 0.011278827 -0.023234097 -0.0038729169 0.060943496 -19.26679 0 1298300 -19.26679 -19.26679 0.068003536 0.027582938 0.071487503 0.10494017 -19.26679 0 1298400 -19.26679 -19.26679 0.0009932324 -0.00043512113 0.0054320569 -0.0020172386 -19.26679 0 1298500 -19.26679 -19.26679 0.00091253594 0.0013526707 0.00082795524 0.00055698189 -19.26679 0 1298600 -19.26679 -19.26679 0.0011992771 0.0003832293 0.0010797401 0.002134862 -19.26679 0 1298700 -19.26679 -19.26679 -2.5168974e-06 -0.00011362857 0.00018457511 -7.8497235e-05 -19.26679 0 1298747 -19.26679 -19.26679 -6.112039e-06 5.4068413e-05 -3.9344278e-05 -3.3060253e-05 -19.26679 0 Loop time of 5.45261 on 1 procs for 886 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2661400014 -19.2667899992 -19.2667899992 Force two-norm initial, final = 0.13091 6.6937e-07 Force max component initial, final = 0.124706 2.27287e-07 Final line search alpha, max atom move = 1 2.27287e-07 Iterations, force evaluations = 886 1771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2523 | 5.2523 | 5.2523 | 0.0 | 96.33 Neigh | 0.033287 | 0.033287 | 0.033287 | 0.0 | 0.61 Comm | 0.043322 | 0.043322 | 0.043322 | 0.0 | 0.79 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.02 Other | | 0.1225 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43530 ave 43530 max 43530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43530 Ave neighs/atom = 375.259 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298747 -19.274533 -19.274533 -9.1203011 5.4834505 -6.033347 -26.811007 -19.274533 0 1298800 -19.275032 -19.275032 -0.59984436 -0.7955569 -1.0191287 0.015152561 -19.275032 0 1298900 -19.275071 -19.275071 -0.10759069 0.24502284 0.68159399 -1.2493889 -19.275071 0 1299000 -19.275072 -19.275072 -0.0038416841 -0.013353988 -0.023339931 0.025168866 -19.275072 0 1299100 -19.275072 -19.275072 0.0017734282 0.012371578 -0.026586523 0.01953523 -19.275072 0 1299200 -19.275072 -19.275072 0.00075269546 0.00083466644 0.0014266027 -3.182729e-06 -19.275072 0 1299300 -19.275072 -19.275072 0.00054508397 0.00054295789 0.0011731424 -8.084836e-05 -19.275072 0 1299400 -19.275072 -19.275072 0.00029549748 0.0003567009 0.00058737692 -5.758539e-05 -19.275072 0 1299500 -19.275072 -19.275072 -9.8344999e-05 -0.00018339149 -2.2923983e-05 -8.8719526e-05 -19.275072 0 1299600 -19.275072 -19.275072 -1.1521823e-05 -1.2293213e-05 -4.9339272e-06 -1.7338329e-05 -19.275072 0 1299621 -19.275072 -19.275072 9.6407455e-08 8.2299284e-08 -1.7159961e-07 3.785227e-07 -19.275072 0 Loop time of 5.5471 on 1 procs for 874 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2745326121 -19.2750717497 -19.2750717497 Force two-norm initial, final = 0.119742 3.65338e-09 Force max component initial, final = 0.112721 1.59153e-09 Final line search alpha, max atom move = 1 1.59153e-09 Iterations, force evaluations = 874 1745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3302 | 5.3302 | 5.3302 | 0.0 | 96.09 Neigh | 0.047603 | 0.047603 | 0.047603 | 0.0 | 0.86 Comm | 0.044297 | 0.044297 | 0.044297 | 0.0 | 0.80 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.00 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.02 Other | | 0.1239 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43530 ave 43530 max 43530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43530 Ave neighs/atom = 375.259 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299621 -19.28072 -19.28072 -6.5891978 5.5685357 -5.9318606 -19.404268 -19.28072 0 1299700 -19.28099 -19.28099 -0.42776287 -0.48274692 -0.24116726 -0.55937442 -19.28099 0 1299800 -19.281 -19.281 -0.47392403 0.46649397 -0.82681391 -1.0614521 -19.281 0 1299900 -19.281001 -19.281001 0.056484096 0.1467544 0.026072687 -0.0033747981 -19.281001 0 1300000 -19.281002 -19.281002 0.0062549597 -0.17822502 0.050889603 0.1461003 -19.281002 0 1300100 -19.281002 -19.281002 -0.010384894 -0.0001307974 -0.041757381 0.010733495 -19.281002 0 1300200 -19.281002 -19.281002 0.00071849285 0.0036686071 -0.011140188 0.0096270595 -19.281002 0 1300300 -19.281002 -19.281002 0.002180578 -0.0031161507 -0.0013237826 0.010981667 -19.281002 0 1300400 -19.281002 -19.281002 0.00041473619 0.0010226679 0.0010122054 -0.00079066473 -19.281002 0 1300500 -19.281002 -19.281002 1.8676159e-06 -1.0598314e-05 1.1625725e-05 4.5754372e-06 -19.281002 0 1300600 -19.281002 -19.281002 -7.6595448e-09 -1.5732716e-07 1.4005106e-07 -5.7025293e-09 -19.281002 0 1300654 -19.281002 -19.281002 1.2203414e-09 1.8697688e-08 3.6669762e-09 -1.870364e-08 -19.281002 0 Loop time of 6.59703 on 1 procs for 1033 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2807196334 -19.2810019432 -19.2810019432 Force two-norm initial, final = 0.0898033 1.48379e-10 Force max component initial, final = 0.0815564 7.86163e-11 Final line search alpha, max atom move = 1 7.86163e-11 Iterations, force evaluations = 1033 2065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3715 | 6.3715 | 6.3715 | 0.0 | 96.58 Neigh | 0.025947 | 0.025947 | 0.025947 | 0.0 | 0.39 Comm | 0.050796 | 0.050796 | 0.050796 | 0.0 | 0.77 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.0011725 | 0.0011725 | 0.0011725 | 0.0 | 0.02 Other | | 0.1474 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43542 ave 43542 max 43542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43542 Ave neighs/atom = 375.362 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300654 -19.282885 -19.282885 -2.101264 5.4768983 -5.1475258 -6.6331643 -19.282885 0 1300700 -19.282919 -19.282919 0.0097491274 0.1463984 0.062871511 -0.18002253 -19.282919 0 1300800 -19.28292 -19.28292 -0.12445944 -0.015742656 -0.11026962 -0.24736605 -19.28292 0 1300900 -19.28292 -19.28292 0.032394913 -0.073327744 0.028702895 0.14180959 -19.28292 0 1301000 -19.28292 -19.28292 0.026415775 0.08693939 0.027001698 -0.034693763 -19.28292 0 1301100 -19.28292 -19.28292 -0.0011304182 0.0065227582 -0.013018819 0.0031048065 -19.28292 0 1301171 -19.28292 -19.28292 1.9326802e-05 2.1876283e-05 4.2941056e-05 -6.8369335e-06 -19.28292 0 Loop time of 3.27532 on 1 procs for 517 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2828854986 -19.2829203541 -19.2829203541 Force two-norm initial, final = 0.0424671 2.59589e-07 Force max component initial, final = 0.0278735 1.80453e-07 Final line search alpha, max atom move = 1 1.80453e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1642 | 3.1642 | 3.1642 | 0.0 | 96.61 Neigh | 0.01259 | 0.01259 | 0.01259 | 0.0 | 0.38 Comm | 0.024989 | 0.024989 | 0.024989 | 0.0 | 0.76 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.02 Other | | 0.07285 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43486 ave 43486 max 43486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43486 Ave neighs/atom = 374.879 Neighbor list builds = 13 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301171 -19.279754 -19.279754 3.8204829 4.9032219 -3.8599074 10.418134 -19.279754 0 1301200 -19.279823 -19.279823 0.034110606 0.3526237 -0.12219662 -0.12809526 -19.279823 0 1301300 -19.279826 -19.279826 -0.15270798 -0.062753082 -0.17519772 -0.22017313 -19.279826 0 1301400 -19.279827 -19.279827 -0.078706485 -0.011207319 -0.096066823 -0.12884531 -19.279827 0 1301500 -19.279827 -19.279827 -0.11525016 -0.020528149 -0.13042566 -0.19479666 -19.279827 0 1301600 -19.279828 -19.279828 0.0038433685 0.0047581389 0.027132317 -0.020360351 -19.279828 0 1301700 -19.279828 -19.279828 3.5376961e-05 0.00040971159 0.00028819796 -0.00059177867 -19.279828 0 1301738 -19.279828 -19.279828 2.7450403e-05 -0.00032080604 -2.2113322e-05 0.00042527057 -19.279828 0 Loop time of 3.53235 on 1 procs for 567 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2797539516 -19.2798281485 -19.2798281485 Force two-norm initial, final = 0.0517079 2.24512e-06 Force max component initial, final = 0.0437757 1.78689e-06 Final line search alpha, max atom move = 1 1.78689e-06 Iterations, force evaluations = 567 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4172 | 3.4172 | 3.4172 | 0.0 | 96.74 Neigh | 0.0089912 | 0.0089912 | 0.0089912 | 0.0 | 0.25 Comm | 0.026692 | 0.026692 | 0.026692 | 0.0 | 0.76 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.02 Other | | 0.07862 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43478 ave 43478 max 43478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43478 Ave neighs/atom = 374.81 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301738 -19.271516 -19.271516 9.7334076 3.4988253 -2.115904 27.817302 -19.271516 0 1301800 -19.272002 -19.272002 -0.35253113 -0.82505976 0.60369436 -0.83622799 -19.272002 0 1301900 -19.272015 -19.272015 -0.070987065 -0.51328114 -0.07148955 0.3718095 -19.272015 0 1302000 -19.272017 -19.272017 0.14622703 0.14461142 -0.011946428 0.3060161 -19.272017 0 1302100 -19.272017 -19.272017 0.0021578442 -0.0022934734 0.013681443 -0.0049144373 -19.272017 0 1302200 -19.272018 -19.272018 0.03459794 0.047776714 0.073747515 -0.017730411 -19.272018 0 1302300 -19.272018 -19.272018 -0.0091454653 -0.013616912 0.0017098221 -0.015529306 -19.272018 0 1302331 -19.272018 -19.272018 -9.8256111e-05 -3.0056578e-05 2.6690676e-05 -0.00029140243 -19.272018 0 Loop time of 3.60302 on 1 procs for 593 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.271516072 -19.2720176199 -19.2720176199 Force two-norm initial, final = 0.120275 1.73182e-06 Force max component initial, final = 0.116898 1.22449e-06 Final line search alpha, max atom move = 0.5 6.12245e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4615 | 3.4615 | 3.4615 | 0.0 | 96.07 Neigh | 0.032309 | 0.032309 | 0.032309 | 0.0 | 0.90 Comm | 0.029064 | 0.029064 | 0.029064 | 0.0 | 0.81 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.02 Other | | 0.07941 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43490 ave 43490 max 43490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43490 Ave neighs/atom = 374.914 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302331 -19.259833 -19.259833 14.561782 2.1265109 -0.47354998 42.032385 -19.259833 0 1302400 -19.260871 -19.260871 0.10240309 -0.27382469 0.10923478 0.47179917 -19.260871 0 1302500 -19.260904 -19.260904 -0.007361534 0.017628232 0.028121547 -0.067834382 -19.260904 0 1302600 -19.260904 -19.260904 0.0026517803 0.071041395 -0.00032967386 -0.06275638 -19.260904 0 1302700 -19.260904 -19.260904 0.012586424 -0.00068235909 -0.0069545081 0.04539614 -19.260904 0 1302800 -19.260904 -19.260904 -0.0023454918 0.0014325721 0.0047392481 -0.013208295 -19.260904 0 1302900 -19.260904 -19.260904 0.0098017796 -0.0089245534 0.00617279 0.032157102 -19.260904 0 1303000 -19.260904 -19.260904 -0.03245962 -0.035088874 -0.025641375 -0.036648611 -19.260904 0 1303100 -19.260904 -19.260904 -6.1092546e-05 -2.9239591e-05 -0.00015890601 4.8679608e-06 -19.260904 0 1303132 -19.260904 -19.260904 0.00078760044 0.001015594 0.00048639203 0.00086081535 -19.260904 0 Loop time of 5.03417 on 1 procs for 801 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2598334298 -19.2609041263 -19.2609041263 Force two-norm initial, final = 0.180045 5.97021e-06 Force max component initial, final = 0.176683 4.27123e-06 Final line search alpha, max atom move = 1 4.27123e-06 Iterations, force evaluations = 801 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.827 | 4.827 | 4.827 | 0.0 | 95.88 Neigh | 0.053837 | 0.053837 | 0.053837 | 0.0 | 1.07 Comm | 0.040764 | 0.040764 | 0.040764 | 0.0 | 0.81 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.02 Other | | 0.1115 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43514 ave 43514 max 43514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43514 Ave neighs/atom = 375.121 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303132 -19.246792 -19.246792 16.543661 -0.19165598 0.63866867 49.18397 -19.246792 0 1303200 -19.248199 -19.248199 0.29079006 0.27929225 0.2387265 0.35435142 -19.248199 0 1303300 -19.248231 -19.248231 0.14467502 0.35668605 0.25375415 -0.17641513 -19.248231 0 1303400 -19.248231 -19.248231 0.014732299 0.043658891 -0.016795734 0.017333739 -19.248231 0 1303500 -19.248231 -19.248231 -0.0035395872 -0.0012026822 -0.001815166 -0.0076009133 -19.248231 0 1303600 -19.248231 -19.248231 -0.0016991929 -0.0019967261 -0.00044854079 -0.0026523119 -19.248231 0 1303700 -19.248231 -19.248231 0.00064644381 0.0011796181 0.0012123806 -0.00045266727 -19.248231 0 1303712 -19.248231 -19.248231 -4.980763e-05 -0.00036459787 -0.00018741081 0.0004025858 -19.248231 0 Loop time of 3.76851 on 1 procs for 580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2467916107 -19.2482312425 -19.2482312425 Force two-norm initial, final = 0.210513 2.52357e-06 Force max component initial, final = 0.20683 1.69284e-06 Final line search alpha, max atom move = 1 1.69284e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5967 | 3.5967 | 3.5967 | 0.0 | 95.44 Neigh | 0.05601 | 0.05601 | 0.05601 | 0.0 | 1.49 Comm | 0.031425 | 0.031425 | 0.031425 | 0.0 | 0.83 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.00 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.02 Other | | 0.08358 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303712 -19.233896 -19.233896 17.175652 -1.2469891 1.2680298 51.505916 -19.233896 0 1303800 -19.235386 -19.235386 0.63963888 0.8579308 1.8502449 -0.78925905 -19.235386 0 1303900 -19.23541 -19.23541 0.2947036 0.22192665 0.60109081 0.061093352 -19.23541 0 1304000 -19.235414 -19.235414 0.12302825 0.27761597 0.21707978 -0.125611 -19.235414 0 1304100 -19.23542 -19.23542 -0.075376966 -0.10717663 -0.045154008 -0.073800257 -19.23542 0 1304200 -19.23542 -19.23542 0.0016761128 0.00042985047 0.0062552998 -0.0016568119 -19.23542 0 1304300 -19.23542 -19.23542 -0.0061027479 -0.014182831 0.0016405358 -0.0057659488 -19.23542 0 1304400 -19.23542 -19.23542 0.00047674661 0.00033629603 0.00043034862 0.00066359519 -19.23542 0 1304500 -19.23542 -19.23542 -1.8193895e-05 -9.2959601e-05 5.1240948e-05 -1.2863031e-05 -19.23542 0 1304600 -19.23542 -19.23542 5.0470852e-07 4.2984902e-06 1.0161292e-06 -3.8004939e-06 -19.23542 0 1304663 -19.23542 -19.23542 5.746988e-07 2.6300907e-06 -1.7856255e-07 -7.2743172e-07 -19.23542 0 Loop time of 6.00529 on 1 procs for 951 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.233896098 -19.2354202592 -19.2354202592 Force two-norm initial, final = 0.220535 1.82901e-08 Force max component initial, final = 0.2167 1.10725e-08 Final line search alpha, max atom move = 1 1.10725e-08 Iterations, force evaluations = 951 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7579 | 5.7579 | 5.7579 | 0.0 | 95.88 Neigh | 0.062749 | 0.062749 | 0.062749 | 0.0 | 1.04 Comm | 0.048976 | 0.048976 | 0.048976 | 0.0 | 0.82 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.02 Other | | 0.1344 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 70 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304663 -19.221974 -19.221974 16.296325 -2.1924441 1.5193353 49.562083 -19.221974 0 1304700 -19.22324 -19.22324 0.16852674 2.8784467 -0.32734347 -2.045523 -19.22324 0 1304800 -19.223364 -19.223364 -0.077881825 -0.1592145 0.092487526 -0.16691851 -19.223364 0 1304900 -19.223366 -19.223366 0.027331274 0.025967931 0.084372394 -0.028346503 -19.223366 0 1305000 -19.223366 -19.223366 0.0031482452 0.0070651082 0.0072098073 -0.0048301798 -19.223366 0 1305100 -19.223366 -19.223366 -0.00090410592 -0.00065948217 -0.0011113468 -0.0009414888 -19.223366 0 1305200 -19.223366 -19.223366 0.0013176819 0.0027236691 0.00057222598 0.00065715061 -19.223366 0 1305300 -19.223366 -19.223366 3.7032084e-06 -1.7229747e-05 -1.8281242e-06 3.0167496e-05 -19.223366 0 1305400 -19.223366 -19.223366 5.6010552e-06 1.9493897e-05 -8.320022e-06 5.6292908e-06 -19.223366 0 1305461 -19.223366 -19.223366 7.3493075e-06 1.054945e-05 4.1778988e-06 7.3205737e-06 -19.223366 0 Loop time of 5.02967 on 1 procs for 798 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2219740246 -19.2233658657 -19.2233658657 Force two-norm initial, final = 0.212394 5.85442e-08 Force max component initial, final = 0.208629 4.44345e-08 Final line search alpha, max atom move = 1 4.44345e-08 Iterations, force evaluations = 798 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8171 | 4.8171 | 4.8171 | 0.0 | 95.77 Neigh | 0.057688 | 0.057688 | 0.057688 | 0.0 | 1.15 Comm | 0.041229 | 0.041229 | 0.041229 | 0.0 | 0.82 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.02 Other | | 0.1126 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305461 -19.22763 -19.22763 -5.1679507 -1.0858822 1.4527654 -15.870735 -19.22763 0 1305500 -19.227791 -19.227791 -0.19108897 0.2784211 -0.48521983 -0.36646819 -19.227791 0 1305600 -19.227805 -19.227805 -0.0093305664 -0.0050300196 -0.002754413 -0.020207267 -19.227805 0 1305700 -19.227805 -19.227805 0.011259775 0.033411311 0.014919681 -0.014551666 -19.227805 0 1305800 -19.227805 -19.227805 0.0029416106 -0.0021377346 -0.00060658227 0.011569149 -19.227805 0 1305900 -19.227805 -19.227805 0.00043915364 5.0266006e-06 0.00083094463 0.0004814897 -19.227805 0 1305956 -19.227805 -19.227805 2.6879911e-05 0.00058889744 -1.1727883e-05 -0.00049652983 -19.227805 0 Loop time of 3.09101 on 1 procs for 495 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2276304933 -19.2278047198 -19.2278047198 Force two-norm initial, final = 0.0683742 3.26745e-06 Force max component initial, final = 0.0668411 2.47975e-06 Final line search alpha, max atom move = 1 2.47975e-06 Iterations, force evaluations = 495 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9711 | 2.9711 | 2.9711 | 0.0 | 96.12 Neigh | 0.025383 | 0.025383 | 0.025383 | 0.0 | 0.82 Comm | 0.024734 | 0.024734 | 0.024734 | 0.0 | 0.80 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.02 Other | | 0.06917 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305956 -19.215946 -19.215946 14.595421 -2.9324744 1.8734032 44.845333 -19.215946 0 1306000 -19.21699 -19.21699 -0.33297512 0.55507967 -1.3098553 -0.24414973 -19.21699 0 1306100 -19.217067 -19.217067 0.11590929 0.29929201 -0.23501249 0.28344835 -19.217067 0 1306200 -19.21707 -19.21707 -0.011101375 -0.15718744 0.049154998 0.07472832 -19.21707 0 1306300 -19.217072 -19.217072 -0.12760916 -0.023961869 -0.215946 -0.14291962 -19.217072 0 1306400 -19.217073 -19.217073 -0.063648139 0.023283839 -0.071207466 -0.14302079 -19.217073 0 1306500 -19.217073 -19.217073 0.072689227 0.042962846 0.14675405 0.028350791 -19.217073 0 1306600 -19.217073 -19.217073 -0.023819124 -0.046247191 -0.035906625 0.010696443 -19.217073 0 1306700 -19.217074 -19.217074 -0.012397023 0.0268244 -0.042234613 -0.021780856 -19.217074 0 1306800 -19.217074 -19.217074 -0.0041518605 0.0025868628 -0.0081159649 -0.0069264794 -19.217074 0 1306900 -19.217074 -19.217074 -0.0028154892 0.0014351704 -0.0051012116 -0.0047804265 -19.217074 0 1307000 -19.217074 -19.217074 -0.0008841022 -2.38453e-05 -0.0013441293 -0.001284332 -19.217074 0 1307054 -19.217074 -19.217074 -0.00088918983 -0.00010864411 -0.001689601 -0.00086932441 -19.217074 0 Loop time of 6.91608 on 1 procs for 1098 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2159462781 -19.2170735369 -19.2170735369 Force two-norm initial, final = 0.192423 8.14167e-06 Force max component initial, final = 0.188834 7.11755e-06 Final line search alpha, max atom move = 1 7.11755e-06 Iterations, force evaluations = 1098 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6608 | 6.6608 | 6.6608 | 0.0 | 96.31 Neigh | 0.043899 | 0.043899 | 0.043899 | 0.0 | 0.63 Comm | 0.054552 | 0.054552 | 0.054552 | 0.0 | 0.79 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0012336 | 0.0012336 | 0.0012336 | 0.0 | 0.02 Other | | 0.1554 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307054 -19.206901 -19.206901 12.589233 -3.1142308 1.7287732 39.153156 -19.206901 0 1307100 -19.207736 -19.207736 -0.052346132 1.1302108 -0.7834895 -0.50375971 -19.207736 0 1307200 -19.207765 -19.207765 0.02530071 -0.20301748 0.25534879 0.023570819 -19.207765 0 1307300 -19.207767 -19.207767 -0.038795358 0.11814304 -0.094309946 -0.14021917 -19.207767 0 1307400 -19.207769 -19.207769 0.057503875 -0.014462361 0.09740019 0.089573795 -19.207769 0 1307500 -19.207769 -19.207769 0.028530507 0.051362186 -0.0080858537 0.042315188 -19.207769 0 1307600 -19.207769 -19.207769 -0.013726736 -0.020722428 -0.012087826 -0.0083699553 -19.207769 0 1307700 -19.207769 -19.207769 0.0003196461 0.001252879 0.00032356314 -0.00061750384 -19.207769 0 1307760 -19.207769 -19.207769 -4.8295109e-07 -6.0009411e-07 -5.3860927e-07 -3.101499e-07 -19.207769 0 Loop time of 4.34957 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.206900941 -19.2077692868 -19.2077692868 Force two-norm initial, final = 0.16823 1.19755e-07 Force max component initial, final = 0.164944 2.63849e-08 Final line search alpha, max atom move = 0.5 1.31925e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1926 | 4.1926 | 4.1926 | 0.0 | 96.39 Neigh | 0.025215 | 0.025215 | 0.025215 | 0.0 | 0.58 Comm | 0.034092 | 0.034092 | 0.034092 | 0.0 | 0.78 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.02 Other | | 0.09675 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307760 -19.199365 -19.199365 10.450955 -2.9705931 1.5771629 32.746294 -19.199365 0 1307800 -19.199947 -19.199947 4.5345444 4.0032867 7.578104 2.0222425 -19.199947 0 1307900 -19.199983 -19.199983 -0.11300837 -0.11753554 -0.090131407 -0.13135816 -19.199983 0 1308000 -19.199984 -19.199984 -0.097729741 -0.19015885 -0.090216474 -0.012813901 -19.199984 0 1308100 -19.199984 -19.199984 -0.032639018 -0.010658368 -0.078766742 -0.0084919454 -19.199984 0 1308200 -19.199984 -19.199984 -0.0010053174 -0.0017488441 -7.7401942e-05 -0.0011897063 -19.199984 0 1308300 -19.199984 -19.199984 0.00063661577 0.00094879872 0.00071683546 0.00024421313 -19.199984 0 1308400 -19.199984 -19.199984 -1.1351218e-07 2.811117e-07 -1.7047503e-06 1.083102e-06 -19.199984 0 1308466 -19.199984 -19.199984 4.5068984e-10 3.9000554e-08 3.1630456e-08 -6.9278941e-08 -19.199984 0 Loop time of 4.39233 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1993646712 -19.1999840014 -19.1999840014 Force two-norm initial, final = 0.1409 4.34725e-09 Force max component initial, final = 0.138011 1.03697e-09 Final line search alpha, max atom move = 0.5 5.18483e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2253 | 4.2253 | 4.2253 | 0.0 | 96.20 Neigh | 0.033843 | 0.033843 | 0.033843 | 0.0 | 0.77 Comm | 0.034628 | 0.034628 | 0.034628 | 0.0 | 0.79 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.02 Other | | 0.09756 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308466 -19.193326 -19.193326 8.4252153 -2.460057 1.217152 26.518551 -19.193326 0 1308500 -19.193695 -19.193695 -0.47610731 -0.35702702 -0.46973277 -0.60156212 -19.193695 0 1308600 -19.193734 -19.193734 -0.073425101 -0.059923471 0.024671963 -0.1850238 -19.193734 0 1308700 -19.193734 -19.193734 -0.0042639681 -0.0063819117 -0.0023252787 -0.0040847138 -19.193734 0 1308800 -19.193734 -19.193734 0.0025771096 0.001795719 0.0031292327 0.002806377 -19.193734 0 1308900 -19.193734 -19.193734 0.00010408649 0.00025262838 5.4693446e-05 4.9376569e-06 -19.193734 0 1309000 -19.193734 -19.193734 9.994107e-05 -1.724092e-05 0.00015122392 0.00016584021 -19.193734 0 1309051 -19.193734 -19.193734 -0.00032134081 -0.00038167516 -0.00034926852 -0.00023307875 -19.193734 0 Loop time of 3.58189 on 1 procs for 585 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1933264597 -19.1937338843 -19.1937338843 Force two-norm initial, final = 0.114108 2.39968e-06 Force max component initial, final = 0.111804 1.6097e-06 Final line search alpha, max atom move = 1 1.6097e-06 Iterations, force evaluations = 585 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4414 | 3.4414 | 3.4414 | 0.0 | 96.08 Neigh | 0.031207 | 0.031207 | 0.031207 | 0.0 | 0.87 Comm | 0.028816 | 0.028816 | 0.028816 | 0.0 | 0.80 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.02 Other | | 0.07963 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309051 -19.188752 -19.188752 6.3961185 -1.8718457 0.93455909 20.125642 -19.188752 0 1309100 -19.188979 -19.188979 0.21865727 -1.3945831 2.2037036 -0.15314865 -19.188979 0 1309200 -19.188989 -19.188989 -0.036809411 -0.09441756 -0.021091217 0.0050805431 -19.188989 0 1309300 -19.188989 -19.188989 0.0025163165 -0.033074193 0.040512728 0.00011041401 -19.188989 0 1309400 -19.188989 -19.188989 0.04061574 -0.01055941 0.1048302 0.027576428 -19.188989 0 1309500 -19.18899 -19.18899 -0.0018443009 -0.0011020755 -0.0017404963 -0.0026903308 -19.18899 0 1309600 -19.18899 -19.18899 -2.4468057e-05 -1.5708353e-05 -9.7757108e-06 -4.7920107e-05 -19.18899 0 1309700 -19.18899 -19.18899 -7.2048365e-06 9.4235243e-07 -2.9892039e-06 -1.9567658e-05 -19.18899 0 1309757 -19.18899 -19.18899 -9.0932644e-09 4.4946817e-08 -8.7902353e-08 1.5675743e-08 -19.18899 0 Loop time of 4.42865 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1887519799 -19.1889896085 -19.1889896085 Force two-norm initial, final = 0.0866101 2.77632e-08 Force max component initial, final = 0.0848764 5.29603e-09 Final line search alpha, max atom move = 0.5 2.64802e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2722 | 4.2722 | 4.2722 | 0.0 | 96.47 Neigh | 0.022368 | 0.022368 | 0.022368 | 0.0 | 0.51 Comm | 0.034253 | 0.034253 | 0.034253 | 0.0 | 0.77 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.00 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.02 Other | | 0.09888 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309757 -19.185604 -19.185604 4.2047026 -1.7099148 0.56379286 13.76023 -19.185604 0 1309800 -19.185713 -19.185713 -0.076546934 0.0014397245 -0.0060309509 -0.22504958 -19.185713 0 1309900 -19.185717 -19.185717 0.0055702006 0.011031802 0.027431294 -0.021752494 -19.185717 0 1310000 -19.185717 -19.185717 0.00022442185 0.0027424814 0.0093111826 -0.011380398 -19.185717 0 1310100 -19.185717 -19.185717 0.0029771683 0.012065169 0.0065653207 -0.0096989841 -19.185717 0 1310200 -19.185717 -19.185717 -0.013340238 -0.0089039653 -0.0082600231 -0.022856727 -19.185717 0 1310300 -19.185717 -19.185717 0.0028048013 0.00070918701 0.0046095558 0.0030956611 -19.185717 0 1310400 -19.185717 -19.185717 -0.002579571 -0.0011213153 -0.004677744 -0.0019396535 -19.185717 0 1310500 -19.185717 -19.185717 0.00015133188 0.00032982146 0.00030203877 -0.0001778646 -19.185717 0 1310600 -19.185717 -19.185717 -6.3846472e-06 -4.6605246e-07 -3.187873e-06 -1.5500016e-05 -19.185717 0 1310700 -19.185717 -19.185717 -2.963567e-07 -3.9591016e-07 -4.0167863e-07 -9.1481313e-08 -19.185717 0 1310780 -19.185717 -19.185717 -5.7441264e-09 -7.7792194e-09 -1.1892916e-08 2.439756e-09 -19.185717 0 Loop time of 6.26346 on 1 procs for 1023 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1856040883 -19.185717202 -19.185717202 Force two-norm initial, final = 0.0594048 1.16069e-10 Force max component initial, final = 0.0580448 5.01751e-11 Final line search alpha, max atom move = 1 5.01751e-11 Iterations, force evaluations = 1023 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0548 | 6.0548 | 6.0548 | 0.0 | 96.67 Neigh | 0.017505 | 0.017505 | 0.017505 | 0.0 | 0.28 Comm | 0.0485 | 0.0485 | 0.0485 | 0.0 | 0.77 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.02 Other | | 0.1413 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310780 -19.183851 -19.183851 2.6035078 -0.533806 0.43084547 7.913484 -19.183851 0 1310800 -19.183884 -19.183884 -0.50526438 -0.52903622 -0.27004959 -0.71670734 -19.183884 0 1310900 -19.183887 -19.183887 0.037321864 0.067500788 0.017176866 0.027287938 -19.183887 0 1311000 -19.183888 -19.183888 -0.0039348595 0.0064509057 -0.0014842909 -0.016771193 -19.183888 0 1311100 -19.183888 -19.183888 -0.000740814 3.2961544e-05 -0.0013441002 -0.00091130339 -19.183888 0 1311200 -19.183888 -19.183888 -0.0012291411 -0.0019374685 -0.00077796494 -0.00097198993 -19.183888 0 1311300 -19.183888 -19.183888 8.0391914e-06 -8.1249262e-05 5.8606231e-06 9.9506213e-05 -19.183888 0 1311399 -19.183888 -19.183888 6.9911018e-05 4.5975681e-05 -4.549796e-05 0.00020925533 -19.183888 0 Loop time of 3.84773 on 1 procs for 619 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1838509396 -19.1838876201 -19.1838876201 Force two-norm initial, final = 0.0339832 9.25431e-07 Force max component initial, final = 0.0333868 8.82846e-07 Final line search alpha, max atom move = 1 8.82846e-07 Iterations, force evaluations = 619 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7244 | 3.7244 | 3.7244 | 0.0 | 96.80 Neigh | 0.0060637 | 0.0060637 | 0.0060637 | 0.0 | 0.16 Comm | 0.029423 | 0.029423 | 0.029423 | 0.0 | 0.76 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.02 Other | | 0.08694 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311399 -19.183473 -19.183473 0.46907799 -0.21702184 0.05022814 1.5740277 -19.183473 0 1311400 -19.183473 -19.183473 -0.28866417 -0.38827221 -0.30956486 -0.16815545 -19.183473 0 1311500 -19.183475 -19.183475 -0.0083424007 -0.017968241 0.001263491 -0.0083224522 -19.183475 0 1311600 -19.183475 -19.183475 -0.0013424463 -0.0015794176 -0.0024075919 -4.0329404e-05 -19.183475 0 1311700 -19.183475 -19.183475 -0.00048787143 0.00025432914 -0.0009364841 -0.00078145933 -19.183475 0 1311800 -19.183475 -19.183475 -4.5288898e-05 -1.6246065e-05 -8.8172816e-06 -0.00011080335 -19.183475 0 1311900 -19.183475 -19.183475 -0.00015619722 -0.0001300961 -0.0001671943 -0.00017130124 -19.183475 0 1312000 -19.183475 -19.183475 -2.9285041e-07 -1.0076996e-06 -1.0212822e-06 1.1504306e-06 -19.183475 0 1312057 -19.183475 -19.183475 -4.5988741e-08 2.6155403e-08 8.8940638e-08 -2.5306226e-07 -19.183475 0 Loop time of 4.08149 on 1 procs for 658 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1834727843 -19.1834745275 -19.1834745275 Force two-norm initial, final = 0.0068242 1.16439e-09 Force max component initial, final = 0.00664142 1.06777e-09 Final line search alpha, max atom move = 1 1.06777e-09 Iterations, force evaluations = 658 1315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9541 | 3.9541 | 3.9541 | 0.0 | 96.88 Neigh | 0.003159 | 0.003159 | 0.003159 | 0.0 | 0.08 Comm | 0.030782 | 0.030782 | 0.030782 | 0.0 | 0.75 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.02 Other | | 0.09259 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312057 -19.18447 -19.18447 -1.1690659 0.57246751 -0.10631577 -3.9733495 -19.18447 0 1312100 -19.18448 -19.18448 0.056862215 0.039707859 0.064229959 0.066648827 -19.18448 0 1312200 -19.184481 -19.184481 -0.0025811457 -0.0021297377 -0.0036247616 -0.0019889378 -19.184481 0 1312300 -19.184481 -19.184481 -0.010636676 -0.0039240973 -0.013126252 -0.014859678 -19.184481 0 1312400 -19.184481 -19.184481 -2.0825554e-05 7.5926872e-06 -1.5910657e-05 -5.4158694e-05 -19.184481 0 1312412 -19.184481 -19.184481 -1.9402779e-08 -1.7768317e-06 1.4663259e-06 2.5229748e-07 -19.184481 0 Loop time of 2.19262 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1844704357 -19.1844805284 -19.1844805284 Force two-norm initial, final = 0.0171971 1.43369e-07 Force max component initial, final = 0.0167654 3.45928e-08 Final line search alpha, max atom move = 0.5 1.72964e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1213 | 2.1213 | 2.1213 | 0.0 | 96.74 Neigh | 0.0038631 | 0.0038631 | 0.0038631 | 0.0 | 0.18 Comm | 0.017368 | 0.017368 | 0.017368 | 0.0 | 0.79 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.02 Other | | 0.04965 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312412 -19.186848 -19.186848 -3.0232128 1.0765842 -0.43861541 -9.7076073 -19.186848 0 1312500 -19.186906 -19.186906 0.14697404 -0.048368311 0.10544879 0.38384164 -19.186906 0 1312600 -19.186907 -19.186907 0.072245157 -0.091731206 0.092658337 0.21580834 -19.186907 0 1312700 -19.186908 -19.186908 0.019045781 0.0072157487 -0.0081951164 0.058116711 -19.186908 0 1312800 -19.186908 -19.186908 -0.0060892276 -0.0080229527 -0.0043848401 -0.0058598901 -19.186908 0 1312900 -19.186908 -19.186908 -0.0013984251 -0.0018232919 -0.0017125805 -0.00065940274 -19.186908 0 1313000 -19.186908 -19.186908 -9.5974931e-06 -7.6280899e-07 -2.8091333e-05 6.1662839e-08 -19.186908 0 1313100 -19.186908 -19.186908 -6.5102716e-08 -1.2984207e-06 -1.0473266e-07 1.2078452e-06 -19.186908 0 1313118 -19.186908 -19.186908 9.0798979e-10 3.1856446e-09 1.2281684e-10 -5.8449208e-10 -19.186908 0 Loop time of 4.35246 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1868475803 -19.1869076784 -19.1869076784 Force two-norm initial, final = 0.0418517 4.89978e-10 Force max component initial, final = 0.0409589 1.06134e-10 Final line search alpha, max atom move = 0.5 5.3067e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2169 | 4.2169 | 4.2169 | 0.0 | 96.89 Neigh | 0.0055292 | 0.0055292 | 0.0055292 | 0.0 | 0.13 Comm | 0.032449 | 0.032449 | 0.032449 | 0.0 | 0.75 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.00 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.02 Other | | 0.09653 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313118 -19.19063 -19.19063 -4.771052 1.5408079 -0.64399159 -15.209972 -19.19063 0 1313200 -19.190772 -19.190772 -0.12317367 -0.43721077 -0.30557799 0.37326774 -19.190772 0 1313300 -19.190777 -19.190777 0.041790633 0.03797146 -0.19888397 0.2862844 -19.190777 0 1313400 -19.190778 -19.190778 0.080298199 0.090637407 0.20468161 -0.054424423 -19.190778 0 1313500 -19.19078 -19.19078 0.41681733 0.44589869 0.68471724 0.11983607 -19.19078 0 1313600 -19.19078 -19.19078 0.059160124 0.12335831 0.048090576 0.0060314911 -19.19078 0 1313700 -19.19078 -19.19078 -0.0042999055 -0.042992704 0.015514655 0.014578332 -19.19078 0 1313800 -19.19078 -19.19078 -0.0030418192 -0.0047488557 0.0011915901 -0.0055681921 -19.19078 0 1313900 -19.19078 -19.19078 0.001438479 -0.011167027 0.013835992 0.001646472 -19.19078 0 1314000 -19.19078 -19.19078 0.0047662158 0.010426863 0.0099120263 -0.0060402416 -19.19078 0 1314100 -19.19078 -19.19078 0.0013732606 0.0025653072 -0.00025506855 0.0018095432 -19.19078 0 1314200 -19.19078 -19.19078 2.1365969e-05 0.00012171858 6.8006495e-05 -0.00012562717 -19.19078 0 1314275 -19.19078 -19.19078 8.6081378e-05 0.00016061263 7.2583558e-06 9.0373151e-05 -19.19078 0 Loop time of 7.41714 on 1 procs for 1157 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1906297086 -19.1907803137 -19.1907803137 Force two-norm initial, final = 0.0655006 7.89063e-07 Force max component initial, final = 0.0641672 6.77446e-07 Final line search alpha, max atom move = 1 6.77446e-07 Iterations, force evaluations = 1157 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1695 | 7.1695 | 7.1695 | 0.0 | 96.66 Neigh | 0.022907 | 0.022907 | 0.022907 | 0.0 | 0.31 Comm | 0.056566 | 0.056566 | 0.056566 | 0.0 | 0.76 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.001313 | 0.001313 | 0.001313 | 0.0 | 0.02 Other | | 0.1666 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314275 -19.195852 -19.195852 -6.5645456 1.8213796 -0.9419137 -20.573103 -19.195852 0 1314300 -19.196102 -19.196102 -0.64205617 -1.9360301 0.059391905 -0.049530315 -19.196102 0 1314400 -19.196125 -19.196125 -0.15849244 0.58943467 1.3307245 -2.3956365 -19.196125 0 1314500 -19.196133 -19.196133 0.029688019 0.0066685288 0.096981456 -0.014585929 -19.196133 0 1314600 -19.196133 -19.196133 -0.0091143367 0.019653188 -0.020928564 -0.026067634 -19.196133 0 1314700 -19.196133 -19.196133 0.0045017417 -0.023525108 0.013435738 0.023594595 -19.196133 0 1314800 -19.196133 -19.196133 0.0007579783 -0.00024890892 0.0015038514 0.0010189925 -19.196133 0 1314900 -19.196133 -19.196133 -0.0008313915 -0.0020830136 0.00035784193 -0.00076900281 -19.196133 0 1314977 -19.196133 -19.196133 7.2966135e-06 1.1685485e-05 5.078939e-06 5.1254169e-06 -19.196133 0 Loop time of 4.34093 on 1 procs for 702 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1958519571 -19.1961333451 -19.1961333451 Force two-norm initial, final = 0.0885023 6.50781e-08 Force max component initial, final = 0.0867765 4.92749e-08 Final line search alpha, max atom move = 1 4.92749e-08 Iterations, force evaluations = 702 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1812 | 4.1812 | 4.1812 | 0.0 | 96.32 Neigh | 0.028251 | 0.028251 | 0.028251 | 0.0 | 0.65 Comm | 0.033899 | 0.033899 | 0.033899 | 0.0 | 0.78 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.02 Other | | 0.0966 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314977 -19.202554 -19.202554 -8.2105772 2.2430282 -1.1601526 -25.714607 -19.202554 0 1315000 -19.202946 -19.202946 2.018376 1.3730004 5.8330461 -1.1509185 -19.202946 0 1315100 -19.203 -19.203 -0.26066241 -0.63605541 0.10704255 -0.25297437 -19.203 0 1315200 -19.203002 -19.203002 -0.040114881 -0.069544253 -0.049737369 -0.0010630208 -19.203002 0 1315300 -19.203003 -19.203003 0.015421862 0.015662561 0.032327209 -0.0017241845 -19.203003 0 1315400 -19.203003 -19.203003 -0.014828882 -0.018475457 -0.008053257 -0.017957931 -19.203003 0 1315500 -19.203003 -19.203003 -2.770512e-05 -0.00011682808 -0.00026447027 0.000298183 -19.203003 0 1315600 -19.203003 -19.203003 1.7486052e-05 2.0082837e-06 2.9745443e-05 2.0704431e-05 -19.203003 0 1315615 -19.203003 -19.203003 1.077575e-06 4.1747967e-06 8.9876949e-07 -1.8408413e-06 -19.203003 0 Loop time of 3.98071 on 1 procs for 638 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2025535511 -19.2030028004 -19.2030028004 Force two-norm initial, final = 0.110597 2.43412e-08 Force max component initial, final = 0.108435 1.75982e-08 Final line search alpha, max atom move = 1 1.75982e-08 Iterations, force evaluations = 638 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8138 | 3.8138 | 3.8138 | 0.0 | 95.81 Neigh | 0.0456 | 0.0456 | 0.0456 | 0.0 | 1.15 Comm | 0.032337 | 0.032337 | 0.032337 | 0.0 | 0.81 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.00 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.02 Other | | 0.08806 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315615 -19.210754 -19.210754 -9.9778895 2.380802 -1.5895987 -30.724872 -19.210754 0 1315700 -19.2114 -19.2114 0.050374806 -0.014762655 -0.18486744 0.35075452 -19.2114 0 1315800 -19.211405 -19.211405 -0.0026442688 0.007083858 -0.077388186 0.062371522 -19.211405 0 1315900 -19.211406 -19.211406 0.0759584 0.13345097 0.279218 -0.18479377 -19.211406 0 1316000 -19.211406 -19.211406 0.042052895 0.07577928 0.0038596157 0.046519789 -19.211406 0 1316100 -19.211406 -19.211406 0.0019062535 -0.0043832797 0.009269702 0.00083233811 -19.211406 0 1316200 -19.211406 -19.211406 0.0086518259 -0.00075214884 0.0151917 0.011515926 -19.211406 0 1316300 -19.211406 -19.211406 0.00025260744 0.00090057108 0.0035216126 -0.0036643613 -19.211406 0 1316400 -19.211406 -19.211406 -0.002538905 0.00026918504 -0.0026761008 -0.0052097993 -19.211406 0 1316500 -19.211406 -19.211406 -0.00013270792 -0.00010178873 -8.7681694e-05 -0.00020865334 -19.211406 0 1316600 -19.211406 -19.211406 -1.6281542e-05 -1.8197517e-05 -9.6201267e-06 -2.1026983e-05 -19.211406 0 1316638 -19.211406 -19.211406 1.0883217e-05 6.3802088e-05 1.5824129e-05 -4.6976565e-05 -19.211406 0 Loop time of 6.32778 on 1 procs for 1023 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2107539816 -19.2114061723 -19.2114061723 Force two-norm initial, final = 0.132056 3.41418e-07 Force max component initial, final = 0.129521 2.68839e-07 Final line search alpha, max atom move = 1 2.68839e-07 Iterations, force evaluations = 1023 2045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0943 | 6.0943 | 6.0943 | 0.0 | 96.31 Neigh | 0.039721 | 0.039721 | 0.039721 | 0.0 | 0.63 Comm | 0.050235 | 0.050235 | 0.050235 | 0.0 | 0.79 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0011129 | 0.0011129 | 0.0011129 | 0.0 | 0.02 Other | | 0.1421 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 42 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316638 -19.220436 -19.220436 -11.400688 2.4039817 -1.6660856 -34.939961 -19.220436 0 1316700 -19.221265 -19.221265 -0.12659461 -0.66283695 0.81270445 -0.52965132 -19.221265 0 1316800 -19.221305 -19.221305 -0.0062531315 -0.0032855456 0.06973432 -0.085208169 -19.221305 0 1316900 -19.221305 -19.221305 -0.053453416 -0.049239805 -0.091766625 -0.019353818 -19.221305 0 1317000 -19.221305 -19.221305 -0.00048259356 -0.0018213179 -0.00044683846 0.00082037563 -19.221305 0 1317100 -19.221305 -19.221305 -0.00081004109 -0.00062913365 -0.0012183983 -0.00058259136 -19.221305 0 1317109 -19.221305 -19.221305 6.2324849e-05 0.0002652146 -1.7729364e-05 -6.0510683e-05 -19.221305 0 Loop time of 2.98604 on 1 procs for 471 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2204355103 -19.2213052362 -19.2213052362 Force two-norm initial, final = 0.150054 1.49282e-06 Force max component initial, final = 0.147232 1.117e-06 Final line search alpha, max atom move = 1 1.117e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8411 | 2.8411 | 2.8411 | 0.0 | 95.14 Neigh | 0.051744 | 0.051744 | 0.051744 | 0.0 | 1.73 Comm | 0.025775 | 0.025775 | 0.025775 | 0.0 | 0.86 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.02 Other | | 0.06684 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 58 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317109 -19.231453 -19.231453 -12.651793 2.2699669 -1.6566826 -38.568663 -19.231453 0 1317200 -19.232513 -19.232513 -0.11182007 -0.0019428822 -0.33694907 0.0034317561 -19.232513 0 1317300 -19.232523 -19.232523 -0.0050607126 -0.085079435 0.15547671 -0.085579411 -19.232523 0 1317400 -19.232523 -19.232523 0.0007592515 -0.0010374426 0.0027798836 0.00053531352 -19.232523 0 1317468 -19.232523 -19.232523 8.9174538e-07 -4.348133e-06 1.8458263e-06 5.1775428e-06 -19.232523 0 Loop time of 2.26549 on 1 procs for 359 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.231453178 -19.2325232591 -19.2325232591 Force two-norm initial, final = 0.165464 5.16662e-07 Force max component initial, final = 0.16245 9.59631e-08 Final line search alpha, max atom move = 0.5 4.79816e-08 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1447 | 2.1447 | 2.1447 | 0.0 | 94.67 Neigh | 0.049698 | 0.049698 | 0.049698 | 0.0 | 2.19 Comm | 0.020376 | 0.020376 | 0.020376 | 0.0 | 0.90 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.02 Other | | 0.0502 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 54 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317468 -19.243442 -19.243442 -13.364568 1.7697819 -1.5846848 -40.278801 -19.243442 0 1317500 -19.244561 -19.244561 -0.37959631 -2.1042937 -1.6896071 2.6551119 -19.244561 0 1317600 -19.244628 -19.244628 0.20082906 0.77704472 0.45303752 -0.62759507 -19.244628 0 1317700 -19.244637 -19.244637 0.25333221 0.084844579 0.11031308 0.56483897 -19.244637 0 1317800 -19.244639 -19.244639 -0.046763999 -0.20390676 -0.16870084 0.2323156 -19.244639 0 1317900 -19.244643 -19.244643 -0.04336611 -0.093068027 -0.089194292 0.052163987 -19.244643 0 1318000 -19.244643 -19.244643 0.076771237 0.019238237 0.12066254 0.090412933 -19.244643 0 1318100 -19.244643 -19.244643 0.0041431637 0.029319666 0.019177244 -0.036067419 -19.244643 0 1318200 -19.244644 -19.244644 -0.071330541 -0.0013256456 0.010104153 -0.22277013 -19.244644 0 1318300 -19.244644 -19.244644 -0.0095841683 -0.010894594 -0.011618439 -0.0062394717 -19.244644 0 1318400 -19.244644 -19.244644 -0.0031762239 -0.0084218747 -0.007956405 0.0068496079 -19.244644 0 1318500 -19.244644 -19.244644 0.0018120415 0.00089102751 0.00059500053 0.0039500964 -19.244644 0 1318600 -19.244644 -19.244644 1.0948255e-05 7.8689959e-06 0.00012893181 -0.00010395604 -19.244644 0 1318700 -19.244644 -19.244644 1.8122079e-06 9.1823958e-06 1.742449e-06 -5.4882211e-06 -19.244644 0 1318800 -19.244644 -19.244644 -4.2954197e-07 -6.0638171e-07 6.2197384e-07 -1.3042181e-06 -19.244644 0 1318900 -19.244644 -19.244644 -6.0782309e-08 -3.5933646e-08 -6.0905351e-08 -8.5507929e-08 -19.244644 0 1318922 -19.244644 -19.244644 -2.2388206e-08 -4.4092304e-08 9.8902351e-09 -3.2962549e-08 -19.244644 0 Loop time of 9.24773 on 1 procs for 1454 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2434421791 -19.2446437675 -19.2446437675 Force two-norm initial, final = 0.172665 2.35794e-10 Force max component initial, final = 0.169572 1.85514e-10 Final line search alpha, max atom move = 1 1.85514e-10 Iterations, force evaluations = 1454 2905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9112 | 8.9112 | 8.9112 | 0.0 | 96.36 Neigh | 0.055015 | 0.055015 | 0.055015 | 0.0 | 0.59 Comm | 0.072417 | 0.072417 | 0.072417 | 0.0 | 0.78 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.0016167 | 0.0016167 | 0.0016167 | 0.0 | 0.02 Other | | 0.2071 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318922 -19.255681 -19.255681 -13.352619 0.9290236 -1.2503179 -39.736561 -19.255681 0 1319000 -19.256841 -19.256841 -0.38314259 -0.98351241 2.3187216 -2.484637 -19.256841 0 1319100 -19.256871 -19.256871 0.19192863 0.0089330335 0.47372854 0.093124325 -19.256871 0 1319200 -19.256871 -19.256871 0.06361387 0.24949786 0.045473864 -0.10413011 -19.256871 0 1319300 -19.256871 -19.256871 -0.0029384637 -0.0058809727 0.0025201452 -0.0054545637 -19.256871 0 1319400 -19.256871 -19.256871 -0.00044081889 -0.00059413535 -0.0002261168 -0.00050220452 -19.256871 0 1319499 -19.256871 -19.256871 -3.7682015e-06 0.00017050737 -3.0452439e-05 -0.00015135953 -19.256871 0 Loop time of 3.58021 on 1 procs for 577 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2556810615 -19.2568710273 -19.2568710273 Force two-norm initial, final = 0.170174 1.06728e-06 Force max component initial, final = 0.167207 7.1704e-07 Final line search alpha, max atom move = 1 7.1704e-07 Iterations, force evaluations = 577 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4136 | 3.4136 | 3.4136 | 0.0 | 95.35 Neigh | 0.056217 | 0.056217 | 0.056217 | 0.0 | 1.57 Comm | 0.03026 | 0.03026 | 0.03026 | 0.0 | 0.85 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.02 Other | | 0.07941 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319499 -19.266984 -19.266984 -11.842165 0.080582699 -0.33788403 -35.269194 -19.266984 0 1319500 -19.267021 -19.267021 4.773353 7.8252981 7.4286513 -0.93389033 -19.267021 0 1319600 -19.267927 -19.267927 -0.096308426 -0.11005843 -0.32702434 0.14815749 -19.267927 0 1319700 -19.267936 -19.267936 0.0064020866 0.012324219 0.051026532 -0.044144491 -19.267936 0 1319800 -19.267936 -19.267936 0.0028733243 0.0090528292 -0.0025135327 0.0020806764 -19.267936 0 1319900 -19.267936 -19.267936 -0.001388622 -0.0031621921 -0.0037765722 0.0027728985 -19.267936 0 1320000 -19.267936 -19.267936 -0.00091732031 -0.0010556486 -0.00075773078 -0.00093858157 -19.267936 0 1320096 -19.267936 -19.267936 -4.1775382e-05 0.0016856986 -0.00019162698 -0.0016193978 -19.267936 0 Loop time of 3.786 on 1 procs for 597 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.266984419 -19.2679362557 -19.2679362557 Force two-norm initial, final = 0.150966 9.87493e-06 Force max component initial, final = 0.148337 7.08606e-06 Final line search alpha, max atom move = 1 7.08606e-06 Iterations, force evaluations = 597 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6097 | 3.6097 | 3.6097 | 0.0 | 95.34 Neigh | 0.060241 | 0.060241 | 0.060241 | 0.0 | 1.59 Comm | 0.031766 | 0.031766 | 0.031766 | 0.0 | 0.84 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.00 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.02 Other | | 0.08347 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320096 -19.275651 -19.275651 -9.1274218 -1.4763344 0.5203586 -26.426289 -19.275651 0 1320100 -19.275837 -19.275837 -4.6991983 12.545113 11.132797 -37.775504 -19.275837 0 1320200 -19.276167 -19.276167 -0.27457475 -0.13389523 -0.090403296 -0.59942573 -19.276167 0 1320300 -19.276173 -19.276173 0.030093385 0.050253476 -0.0081140422 0.048140721 -19.276173 0 1320400 -19.276175 -19.276175 -0.014785502 -0.14144845 -0.027855564 0.12494751 -19.276175 0 1320500 -19.276176 -19.276176 0.048776743 -0.0064115105 0.028510536 0.1242312 -19.276176 0 1320600 -19.276176 -19.276176 -0.0045841641 -0.016455081 -0.0059979895 0.0087005785 -19.276176 0 1320700 -19.276176 -19.276176 -0.0077633187 -0.0075159919 -0.0075447729 -0.0082291912 -19.276176 0 1320800 -19.276176 -19.276176 0.00010924262 0.0040459527 -0.0025524564 -0.0011657685 -19.276176 0 1320900 -19.276176 -19.276176 -0.00015683022 -0.00012886089 -7.7572056e-05 -0.00026405771 -19.276176 0 1321000 -19.276176 -19.276176 -1.0792235e-05 -1.98726e-05 -8.1693182e-07 -1.1687173e-05 -19.276176 0 1321100 -19.276176 -19.276176 -4.2870246e-07 -9.0033068e-07 -5.6394522e-07 1.7816852e-07 -19.276176 0 1321153 -19.276176 -19.276176 -9.920051e-09 -6.5765112e-09 -1.3578508e-08 -9.6051338e-09 -19.276176 0 Loop time of 6.66998 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2756513123 -19.2761757994 -19.2761757994 Force two-norm initial, final = 0.113285 1.93454e-09 Force max component initial, final = 0.1111 4.22786e-10 Final line search alpha, max atom move = 0.5 2.11393e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4215 | 6.4215 | 6.4215 | 0.0 | 96.27 Neigh | 0.047075 | 0.047075 | 0.047075 | 0.0 | 0.71 Comm | 0.052221 | 0.052221 | 0.052221 | 0.0 | 0.78 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.00 Modify | 0.0011921 | 0.0011921 | 0.0011921 | 0.0 | 0.02 Other | | 0.1477 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321153 -19.279892 -19.279892 -4.3682946 -2.8752278 2.2282819 -12.457938 -19.279892 0 1321200 -19.280001 -19.280001 -0.056572613 -0.041695479 -0.065461455 -0.062560906 -19.280001 0 1321300 -19.280004 -19.280004 -0.14660753 -0.19346433 0.0011996158 -0.24755789 -19.280004 0 1321400 -19.280004 -19.280004 -0.098046976 -0.20086777 -0.066768804 -0.026504354 -19.280004 0 1321500 -19.280005 -19.280005 0.12984155 0.069108349 0.13266412 0.18775217 -19.280005 0 1321600 -19.280005 -19.280005 -0.0017869355 0.0029581018 0.00065850975 -0.008977418 -19.280005 0 1321700 -19.280005 -19.280005 0.0032823178 0.01850192 0.0032947251 -0.011949692 -19.280005 0 1321800 -19.280005 -19.280005 0.00068698435 0.0028343759 0.00088447092 -0.0016578938 -19.280005 0 1321900 -19.280005 -19.280005 -2.3643568e-06 1.6446036e-05 1.1137124e-05 -3.4676231e-05 -19.280005 0 1322000 -19.280005 -19.280005 -4.0427923e-05 -5.1083473e-05 5.1738937e-06 -7.537419e-05 -19.280005 0 1322039 -19.280005 -19.280005 -1.1988385e-06 -2.1267843e-06 -2.1252072e-06 6.5547598e-07 -19.280005 0 Loop time of 5.51918 on 1 procs for 886 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2798920671 -19.280005379 -19.280005379 Force two-norm initial, final = 0.0554652 1.46186e-08 Force max component initial, final = 0.0523594 8.93755e-09 Final line search alpha, max atom move = 1 8.93755e-09 Iterations, force evaluations = 886 1771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3383 | 5.3383 | 5.3383 | 0.0 | 96.72 Neigh | 0.015089 | 0.015089 | 0.015089 | 0.0 | 0.27 Comm | 0.041848 | 0.041848 | 0.041848 | 0.0 | 0.76 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.00 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.02 Other | | 0.1228 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322039 -19.278787 -19.278787 1.0528164 -4.423615 3.5360601 4.0460042 -19.278787 0 1322100 -19.278801 -19.278801 0.0015719448 -0.032282407 0.031725758 0.0052724829 -19.278801 0 1322200 -19.278801 -19.278801 -0.011632697 -0.012524346 -0.032363604 0.0099898594 -19.278801 0 1322300 -19.278801 -19.278801 -9.6245259e-05 0.0047908731 0.012604812 -0.017684421 -19.278801 0 1322400 -19.278801 -19.278801 0.00039908699 -0.00092564685 -0.0053266288 0.0074495367 -19.278801 0 1322500 -19.278801 -19.278801 -0.0020475102 -0.0041988548 -0.0055822946 0.0036386188 -19.278801 0 1322600 -19.278801 -19.278801 -0.0012325815 -0.0020612877 -0.0026162438 0.00097978696 -19.278801 0 1322700 -19.278801 -19.278801 0.00025648626 -0.00075173085 -0.00067894791 0.0022001376 -19.278801 0 1322800 -19.278801 -19.278801 -0.00021186829 -0.00048089166 -0.00037476433 0.00022005111 -19.278801 0 1322900 -19.278801 -19.278801 0.00010666363 0.00014743933 0.00019988642 -2.7334855e-05 -19.278801 0 1323000 -19.278801 -19.278801 -1.5620156e-05 -2.4160873e-05 -2.0068868e-05 -2.6307273e-06 -19.278801 0 1323089 -19.278801 -19.278801 4.2991611e-08 1.6626376e-07 2.4859044e-07 -2.8587937e-07 -19.278801 0 Loop time of 6.39805 on 1 procs for 1050 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2787874035 -19.2788012643 -19.2788012643 Force two-norm initial, final = 0.0294479 1.75862e-09 Force max component initial, final = 0.0185895 1.20133e-09 Final line search alpha, max atom move = 1 1.20133e-09 Iterations, force evaluations = 1050 2099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2027 | 6.2027 | 6.2027 | 0.0 | 96.95 Neigh | 0.001683 | 0.001683 | 0.001683 | 0.0 | 0.03 Comm | 0.04811 | 0.04811 | 0.04811 | 0.0 | 0.75 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0011647 | 0.0011647 | 0.0011647 | 0.0 | 0.02 Other | | 0.1442 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323089 -19.273011 -19.273011 6.5160075 -5.2531681 5.2045958 19.596595 -19.273011 0 1323100 -19.273205 -19.273205 -7.1787014 -14.918314 -0.71566136 -5.9021291 -19.273205 0 1323200 -19.273267 -19.273267 0.25994334 0.63685804 0.69628426 -0.55331227 -19.273267 0 1323300 -19.27327 -19.27327 0.11101056 0.33351122 0.095377467 -0.095857021 -19.27327 0 1323400 -19.27327 -19.27327 0.079871136 0.22885882 -0.01377558 0.024530168 -19.27327 0 1323500 -19.273271 -19.273271 0.030750227 0.035643171 0.053551027 0.0030564839 -19.273271 0 1323600 -19.273271 -19.273271 0.012953171 0.011528954 0.026863068 0.00046749123 -19.273271 0 1323700 -19.273271 -19.273271 0.0088179251 0.0039620048 0.017699058 0.0047927122 -19.273271 0 1323800 -19.273271 -19.273271 0.0063988259 0.0084731961 0.0085315966 0.0021916851 -19.273271 0 1323900 -19.273271 -19.273271 -0.0055215392 -0.005901357 -0.0062316777 -0.004431583 -19.273271 0 1324000 -19.273271 -19.273271 0.00026941585 0.00052072952 0.00054634259 -0.00025882457 -19.273271 0 1324100 -19.273271 -19.273271 0.00038952252 -0.00068523589 -0.00078835362 0.0026421571 -19.273271 0 1324200 -19.273271 -19.273271 9.3601238e-05 -0.00010120256 5.4718335e-05 0.00032728793 -19.273271 0 1324300 -19.273271 -19.273271 -2.6682012e-06 -2.2504812e-06 -9.3393592e-07 -4.8201866e-06 -19.273271 0 1324319 -19.273271 -19.273271 2.6143896e-06 2.3463176e-06 1.1989672e-06 4.297884e-06 -19.273271 0 Loop time of 7.77945 on 1 procs for 1230 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2730110234 -19.273271187 -19.273271187 Force two-norm initial, final = 0.0894582 2.22134e-08 Force max component initial, final = 0.0823543 1.80607e-08 Final line search alpha, max atom move = 1 1.80607e-08 Iterations, force evaluations = 1230 2457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.514 | 7.514 | 7.514 | 0.0 | 96.59 Neigh | 0.029155 | 0.029155 | 0.029155 | 0.0 | 0.37 Comm | 0.059987 | 0.059987 | 0.059987 | 0.0 | 0.77 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.00 Modify | 0.0014019 | 0.0014019 | 0.0014019 | 0.0 | 0.02 Other | | 0.1746 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324319 -19.264367 -19.264367 10.447096 -5.4855307 5.9142185 30.912601 -19.264367 0 1324400 -19.264962 -19.264962 -2.0779841 -0.31589379 -4.763395 -1.1546634 -19.264962 0 1324500 -19.264966 -19.264966 -0.13499108 -0.098130477 -0.077080855 -0.22976189 -19.264966 0 1324600 -19.264966 -19.264966 0.037579154 -0.083522923 0.072352532 0.12390785 -19.264966 0 1324700 -19.264967 -19.264967 0.025220852 -0.015538828 0.0292776 0.061923785 -19.264967 0 1324800 -19.264967 -19.264967 0.0026777162 -0.0025499187 0.0045858899 0.0059971774 -19.264967 0 1324900 -19.264967 -19.264967 -0.0026317105 -0.0028635122 0.0018705066 -0.0069021261 -19.264967 0 1325000 -19.264967 -19.264967 0.00018079681 0.00011604619 0.0004094816 1.6862655e-05 -19.264967 0 1325007 -19.264967 -19.264967 -0.00088064256 5.2636822e-06 -0.0015797717 -0.0010674197 -19.264967 0 Loop time of 4.2595 on 1 procs for 688 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2643667705 -19.2649670291 -19.2649670291 Force two-norm initial, final = 0.136515 8.03838e-06 Force max component initial, final = 0.129934 6.64161e-06 Final line search alpha, max atom move = 1 6.64161e-06 Iterations, force evaluations = 688 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0976 | 4.0976 | 4.0976 | 0.0 | 96.20 Neigh | 0.031481 | 0.031481 | 0.031481 | 0.0 | 0.74 Comm | 0.03398 | 0.03398 | 0.03398 | 0.0 | 0.80 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.02 Other | | 0.0955 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325007 -19.254733 -19.254733 11.875084 -5.740487 5.9112565 35.454483 -19.254733 0 1325100 -19.255509 -19.255509 -0.052242724 -1.366787 1.9908453 -0.78078646 -19.255509 0 1325200 -19.255512 -19.255512 -0.052902507 -0.0352224 -0.22972156 0.10623644 -19.255512 0 1325300 -19.255513 -19.255513 0.089043672 0.16753795 0.019404222 0.080188847 -19.255513 0 1325400 -19.255513 -19.255513 0.00049119252 0.037812408 -0.053637464 0.017298634 -19.255513 0 1325500 -19.255513 -19.255513 0.028903665 0.089737598 -0.057617253 0.054590651 -19.255513 0 1325600 -19.255513 -19.255513 0.0029280768 -0.0088316655 0.01432166 0.0032942358 -19.255513 0 1325700 -19.255513 -19.255513 0.009006887 0.0010298137 0.013842763 0.012148084 -19.255513 0 1325800 -19.255513 -19.255513 -0.0048030469 -0.0096094329 0.011801627 -0.016601335 -19.255513 0 1325900 -19.255513 -19.255513 -0.0014134956 0.00029742717 0.0015095557 -0.0060474698 -19.255513 0 1326000 -19.255513 -19.255513 -0.00052371045 -0.00017640466 -0.00040388264 -0.00099084407 -19.255513 0 1326022 -19.255513 -19.255513 -6.1583872e-05 0.00020607442 -0.00032914875 -6.1677295e-05 -19.255513 0 Loop time of 6.46306 on 1 procs for 1015 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2547330162 -19.2555127842 -19.2555127842 Force two-norm initial, final = 0.155649 1.66823e-06 Force max component initial, final = 0.149071 1.38429e-06 Final line search alpha, max atom move = 1 1.38429e-06 Iterations, force evaluations = 1015 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2402 | 6.2402 | 6.2402 | 0.0 | 96.55 Neigh | 0.026624 | 0.026624 | 0.026624 | 0.0 | 0.41 Comm | 0.049842 | 0.049842 | 0.049842 | 0.0 | 0.77 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 0.02 Other | | 0.1451 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326022 -19.245329 -19.245329 12.327828 -4.8939315 5.4811531 36.396261 -19.245329 0 1326100 -19.246106 -19.246106 0.43035146 0.41549398 1.4509286 -0.57536815 -19.246106 0 1326200 -19.246121 -19.246121 -0.017216241 -0.047483097 0.32875433 -0.33291996 -19.246121 0 1326300 -19.246121 -19.246121 0.010548807 -0.044423362 0.097699347 -0.021629563 -19.246121 0 1326400 -19.246122 -19.246122 -0.084670022 -0.085439213 -0.081974329 -0.086596525 -19.246122 0 1326500 -19.246122 -19.246122 0.00016849472 0.00027430969 0.00053686596 -0.00030569148 -19.246122 0 1326600 -19.246122 -19.246122 0.0019262114 0.0028088082 0.0011095472 0.0018602787 -19.246122 0 1326700 -19.246122 -19.246122 -3.6517722e-07 -7.6100961e-06 9.2960552e-07 5.5849589e-06 -19.246122 0 1326728 -19.246122 -19.246122 -3.3535592e-08 -3.3943571e-08 -2.654348e-08 -4.0119724e-08 -19.246122 0 Loop time of 4.44104 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.245329259 -19.2461215204 -19.2461215204 Force two-norm initial, final = 0.158738 6.5363e-09 Force max component initial, final = 0.153084 1.4998e-09 Final line search alpha, max atom move = 0.5 7.499e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2685 | 4.2685 | 4.2685 | 0.0 | 96.11 Neigh | 0.036354 | 0.036354 | 0.036354 | 0.0 | 0.82 Comm | 0.035677 | 0.035677 | 0.035677 | 0.0 | 0.80 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.00 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.02 Other | | 0.09959 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326728 -19.236894 -19.236894 11.096743 -4.6463049 4.7049384 33.231595 -19.236894 0 1326800 -19.23754 -19.23754 0.15121762 0.99456392 -1.6602575 1.1193465 -19.23754 0 1326900 -19.237556 -19.237556 -0.043587289 -0.039756425 -0.056483267 -0.034522175 -19.237556 0 1327000 -19.237557 -19.237557 -0.008192541 -0.014046773 0.025862722 -0.036393572 -19.237557 0 1327100 -19.237557 -19.237557 0.0051594826 0.0086991942 0.002191303 0.0045879506 -19.237557 0 1327200 -19.237557 -19.237557 0.0027861094 0.0011923633 0.0044896396 0.0026763252 -19.237557 0 1327213 -19.237557 -19.237557 0.00070484838 -0.00049416676 0.0026559988 -4.7286942e-05 -19.237557 0 Loop time of 3.03496 on 1 procs for 485 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2368937773 -19.2375567609 -19.2375567609 Force two-norm initial, final = 0.144905 1.1451e-05 Force max component initial, final = 0.139825 1.11787e-05 Final line search alpha, max atom move = 1 1.11787e-05 Iterations, force evaluations = 485 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9187 | 2.9187 | 2.9187 | 0.0 | 96.17 Neigh | 0.024373 | 0.024373 | 0.024373 | 0.0 | 0.80 Comm | 0.023969 | 0.023969 | 0.023969 | 0.0 | 0.79 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.00 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.02 Other | | 0.06725 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327213 -19.229738 -19.229738 9.6496052 -3.6633052 3.943439 28.668682 -19.229738 0 1327300 -19.230214 -19.230214 -0.36194494 -0.40438862 1.7760022 -2.4574484 -19.230214 0 1327400 -19.23023 -19.23023 -0.032801673 -0.042602162 -0.0088532318 -0.046949627 -19.23023 0 1327500 -19.23023 -19.23023 -0.056362061 -0.08240744 -0.10091671 0.014237962 -19.23023 0 1327600 -19.230231 -19.230231 -0.02842743 -0.073553249 0.038135463 -0.049864503 -19.230231 0 1327700 -19.230231 -19.230231 -0.013694072 -0.031693483 0.0037806358 -0.013169368 -19.230231 0 1327779 -19.230231 -19.230231 0.00014000681 0.00067872089 -0.00061248569 0.00035378523 -19.230231 0 Loop time of 3.60494 on 1 procs for 566 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.22973834 -19.230231081 -19.230231081 Force two-norm initial, final = 0.124755 5.84547e-06 Force max component initial, final = 0.120668 2.85782e-06 Final line search alpha, max atom move = 1 2.85782e-06 Iterations, force evaluations = 566 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.467 | 3.467 | 3.467 | 0.0 | 96.17 Neigh | 0.028674 | 0.028674 | 0.028674 | 0.0 | 0.80 Comm | 0.028316 | 0.028316 | 0.028316 | 0.0 | 0.79 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.02 Other | | 0.08019 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327779 -19.224029 -19.224029 7.6402071 -3.1382064 3.0358717 23.022956 -19.224029 0 1327800 -19.224308 -19.224308 3.8511028 5.5470135 0.4041981 5.6020969 -19.224308 0 1327900 -19.224349 -19.224349 -0.20667832 0.99174101 -2.3596351 0.74785911 -19.224349 0 1328000 -19.22435 -19.22435 -0.014091419 -0.022999515 0.00069417325 -0.019968916 -19.22435 0 1328100 -19.22435 -19.22435 0.0012199339 0.0076240328 -0.0010691845 -0.0028950467 -19.22435 0 1328153 -19.22435 -19.22435 -0.0024274119 -0.0022006238 -0.0022286175 -0.0028529946 -19.22435 0 Loop time of 2.38104 on 1 procs for 374 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2240294877 -19.2243498848 -19.2243498848 Force two-norm initial, final = 0.10023 1.79297e-05 Force max component initial, final = 0.0969348 1.20119e-05 Final line search alpha, max atom move = 1 1.20119e-05 Iterations, force evaluations = 374 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2748 | 2.2748 | 2.2748 | 0.0 | 95.54 Neigh | 0.033501 | 0.033501 | 0.033501 | 0.0 | 1.41 Comm | 0.019672 | 0.019672 | 0.019672 | 0.0 | 0.83 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.02 Other | | 0.05259 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328153 -19.219817 -19.219817 5.7375369 -2.2243266 2.2698759 17.167061 -19.219817 0 1328200 -19.219988 -19.219988 1.6272036 -0.66902001 2.5653698 2.9852609 -19.219988 0 1328300 -19.219993 -19.219993 -0.12898607 -0.1943848 -0.095848409 -0.09672501 -19.219993 0 1328400 -19.219993 -19.219993 -0.11852375 -0.077480821 -0.10527668 -0.17281376 -19.219993 0 1328500 -19.219994 -19.219994 -0.11006587 0.015821448 -0.14484513 -0.20117393 -19.219994 0 1328600 -19.219995 -19.219995 -0.0020659577 -0.015983922 -0.023098522 0.03288457 -19.219995 0 1328647 -19.219995 -19.219995 0.00072054538 0.0011703214 0.0009407148 5.0599942e-05 -19.219995 0 Loop time of 3.20605 on 1 procs for 494 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2198167734 -19.21999465 -19.21999465 Force two-norm initial, final = 0.0746619 6.94436e-06 Force max component initial, final = 0.0722976 4.92978e-06 Final line search alpha, max atom move = 1 4.92978e-06 Iterations, force evaluations = 494 987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0931 | 3.0931 | 3.0931 | 0.0 | 96.48 Neigh | 0.015388 | 0.015388 | 0.015388 | 0.0 | 0.48 Comm | 0.024879 | 0.024879 | 0.024879 | 0.0 | 0.78 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.02 Other | | 0.07203 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328647 -19.217127 -19.217127 3.6237939 -1.4797702 1.4472008 10.903951 -19.217127 0 1328700 -19.217199 -19.217199 0.23693084 -0.36512943 0.43465904 0.64126292 -19.217199 0 1328800 -19.217201 -19.217201 -0.0098644436 -0.018665326 -0.0010728725 -0.0098551318 -19.217201 0 1328900 -19.217201 -19.217201 -5.5315197e-05 -0.00013880967 -3.3591366e-05 6.4554466e-06 -19.217201 0 1329000 -19.217201 -19.217201 -1.0290375e-05 0.00045523861 -0.00037656131 -0.00010954842 -19.217201 0 1329034 -19.217201 -19.217201 0.00010464212 0.00010081232 9.0026143e-05 0.0001230879 -19.217201 0 Loop time of 2.45542 on 1 procs for 387 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2171274697 -19.2172009038 -19.2172009038 Force two-norm initial, final = 0.0474713 8.02178e-07 Force max component initial, final = 0.0459299 5.18472e-07 Final line search alpha, max atom move = 1 5.18472e-07 Iterations, force evaluations = 387 773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3711 | 2.3711 | 2.3711 | 0.0 | 96.56 Neigh | 0.009475 | 0.009475 | 0.009475 | 0.0 | 0.39 Comm | 0.019029 | 0.019029 | 0.019029 | 0.0 | 0.77 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.02 Other | | 0.05531 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329034 -19.215966 -19.215966 1.5248252 -0.77483351 0.53332338 4.8159858 -19.215966 0 1329100 -19.21598 -19.21598 0.017316775 0.019496362 0.015714624 0.016739339 -19.21598 0 1329200 -19.215981 -19.215981 -0.018650774 -0.043126912 0.0027238047 -0.015549215 -19.215981 0 1329300 -19.215981 -19.215981 -1.3022097e-05 0.00049558742 -0.00038851385 -0.00014613986 -19.215981 0 1329313 -19.215981 -19.215981 0.00062886242 0.0012312564 0.00017094092 0.00048438998 -19.215981 0 Loop time of 1.74443 on 1 procs for 279 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2159663732 -19.2159807205 -19.2159807205 Force two-norm initial, final = 0.0209821 5.65291e-06 Force max component initial, final = 0.0202886 5.18732e-06 Final line search alpha, max atom move = 1 5.18732e-06 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6863 | 1.6863 | 1.6863 | 0.0 | 96.67 Neigh | 0.0047791 | 0.0047791 | 0.0047791 | 0.0 | 0.27 Comm | 0.013375 | 0.013375 | 0.013375 | 0.0 | 0.77 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.00 Modify | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.02 Other | | 0.03965 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329313 -19.21632 -19.21632 -0.5616288 0.13017716 -0.30085139 -1.5142122 -19.21632 0 1329400 -19.216321 -19.216321 -0.00067395431 -0.0073722635 0.013728378 -0.008377977 -19.216321 0 1329500 -19.216321 -19.216321 -0.0013604921 -0.0024340597 -0.0015078073 -0.00013960933 -19.216321 0 1329600 -19.216321 -19.216321 4.1696262e-05 -3.8313934e-05 -0.00021162099 0.00037502371 -19.216321 0 1329674 -19.216321 -19.216321 -4.062121e-07 -2.7356105e-07 -3.3953825e-07 -6.0553699e-07 -19.216321 0 Loop time of 2.23589 on 1 procs for 361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2163199469 -19.2163210896 -19.2163210896 Force two-norm initial, final = 0.00659694 2.71151e-08 Force max component initial, final = 0.00637937 5.95277e-09 Final line search alpha, max atom move = 0.5 2.97638e-09 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1666 | 2.1666 | 2.1666 | 0.0 | 96.90 Neigh | 0.001574 | 0.001574 | 0.001574 | 0.0 | 0.07 Comm | 0.016806 | 0.016806 | 0.016806 | 0.0 | 0.75 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.02 Other | | 0.05039 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329674 -19.218196 -19.218196 -2.4507606 1.0620031 -0.9452697 -7.4690153 -19.218196 0 1329700 -19.218226 -19.218226 -0.78744067 -0.39178491 -1.1542021 -0.81633504 -19.218226 0 1329800 -19.218229 -19.218229 0.074735554 0.049256495 0.14071246 0.034237706 -19.218229 0 1329900 -19.218229 -19.218229 -0.054721638 0.0072617025 -0.061095167 -0.11033145 -19.218229 0 1330000 -19.218229 -19.218229 0.074814071 0.10724898 0.11324074 0.0039524904 -19.218229 0 1330100 -19.21823 -19.21823 0.02146789 0.025670604 0.011991082 0.026741986 -19.21823 0 1330200 -19.21823 -19.21823 -7.4187951e-06 -1.2496736e-05 -1.5260821e-05 5.5011723e-06 -19.21823 0 1330290 -19.21823 -19.21823 -1.9755844e-06 -2.1704425e-06 -3.0429229e-06 -7.1338772e-07 -19.21823 0 Loop time of 3.94248 on 1 procs for 616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2181962741 -19.2182297307 -19.2182297307 Force two-norm initial, final = 0.032474 2.65292e-08 Force max component initial, final = 0.0314663 1.28186e-08 Final line search alpha, max atom move = 1 1.28186e-08 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8144 | 3.8144 | 3.8144 | 0.0 | 96.75 Neigh | 0.0086391 | 0.0086391 | 0.0086391 | 0.0 | 0.22 Comm | 0.029776 | 0.029776 | 0.029776 | 0.0 | 0.76 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.00 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.02 Other | | 0.08882 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330290 -19.221595 -19.221595 -4.1632326 1.8081491 -1.597254 -12.700593 -19.221595 0 1330300 -19.221681 -19.221681 -1.3914035 -2.8079726 -2.6015737 1.2353358 -19.221681 0 1330400 -19.221696 -19.221696 -0.12323572 -0.17690851 0.11734778 -0.31014643 -19.221696 0 1330500 -19.221699 -19.221699 -0.082123169 -0.40528833 0.088477044 0.070441781 -19.221699 0 1330600 -19.2217 -19.2217 -0.091078442 -0.0078802227 0.064320063 -0.32967517 -19.2217 0 1330700 -19.221702 -19.221702 -0.0086215077 -0.0028804159 -0.012180763 -0.010803344 -19.221702 0 1330800 -19.221702 -19.221702 -0.0023966924 -0.001431182 -0.006954152 0.0011952568 -19.221702 0 1330900 -19.221702 -19.221702 -0.0017073691 -0.0017449638 -0.0022961723 -0.0010809712 -19.221702 0 1331000 -19.221702 -19.221702 -0.008758298 -0.014349866 -0.0034346151 -0.0084904132 -19.221702 0 1331100 -19.221702 -19.221702 -7.2743715e-06 3.5058087e-05 -4.6722265e-05 -1.0158936e-05 -19.221702 0 1331200 -19.221702 -19.221702 9.4493234e-06 1.5684164e-05 2.5941658e-06 1.0069641e-05 -19.221702 0 1331300 -19.221702 -19.221702 -2.2595404e-07 -1.4357904e-07 -3.2376203e-07 -2.1052104e-07 -19.221702 0 1331363 -19.221702 -19.221702 -3.2997797e-10 -1.0207843e-09 7.7391697e-10 -7.4306656e-10 -19.221702 0 Loop time of 6.81755 on 1 procs for 1073 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2215948967 -19.2217015671 -19.2217015671 Force two-norm initial, final = 0.0552969 1.16565e-11 Force max component initial, final = 0.0535019 4.29936e-12 Final line search alpha, max atom move = 0.5 2.14968e-12 Iterations, force evaluations = 1073 2145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5934 | 6.5934 | 6.5934 | 0.0 | 96.71 Neigh | 0.019104 | 0.019104 | 0.019104 | 0.0 | 0.28 Comm | 0.051446 | 0.051446 | 0.051446 | 0.0 | 0.75 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0012085 | 0.0012085 | 0.0012085 | 0.0 | 0.02 Other | | 0.1521 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331363 -19.226498 -19.226498 -5.8609814 2.4521705 -2.1708834 -17.864231 -19.226498 0 1331400 -19.226704 -19.226704 0.50159223 0.77198872 -1.3982543 2.1310422 -19.226704 0 1331500 -19.226714 -19.226714 0.10172217 -0.0098259691 -0.0683057 0.38329818 -19.226714 0 1331600 -19.226715 -19.226715 -0.072439157 -0.20799232 -0.12104739 0.11172224 -19.226715 0 1331700 -19.226716 -19.226716 -0.1531608 -0.28392762 0.01261457 -0.18816935 -19.226716 0 1331800 -19.226716 -19.226716 0.032401842 0.034039967 0.033354089 0.029811469 -19.226716 0 1331900 -19.226716 -19.226716 -1.4421386e-05 -0.00021252531 -0.00093115891 0.0011004201 -19.226716 0 1332000 -19.226716 -19.226716 -0.00012671994 -7.1956054e-05 -0.00014903942 -0.00015916435 -19.226716 0 1332069 -19.226716 -19.226716 1.0253521e-09 2.3849529e-09 -4.6983283e-08 4.7674386e-08 -19.226716 0 Loop time of 4.42332 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2264979428 -19.2267164862 -19.2267164862 Force two-norm initial, final = 0.0777069 1.25666e-08 Force max component initial, final = 0.0752426 3.50385e-09 Final line search alpha, max atom move = 0.5 1.75193e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2706 | 4.2706 | 4.2706 | 0.0 | 96.55 Neigh | 0.018816 | 0.018816 | 0.018816 | 0.0 | 0.43 Comm | 0.034089 | 0.034089 | 0.034089 | 0.0 | 0.77 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.02 Other | | 0.09889 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 20 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332069 -19.232877 -19.232877 -7.5471931 2.9238228 -2.8048056 -22.760597 -19.232877 0 1332100 -19.233194 -19.233194 -1.6809671 -0.57772367 -0.77657 -3.6886077 -19.233194 0 1332200 -19.233237 -19.233237 0.21945345 0.39528071 0.15649259 0.10658706 -19.233237 0 1332300 -19.233237 -19.233237 -0.11189901 -0.029842677 -0.18685775 -0.1189966 -19.233237 0 1332400 -19.233238 -19.233238 -0.048545117 0.0038779495 -0.065706243 -0.083807058 -19.233238 0 1332500 -19.233238 -19.233238 0.012555871 -0.023885305 -0.017172502 0.07872542 -19.233238 0 1332600 -19.233238 -19.233238 0.00037667065 0.0022005765 -0.0036530049 0.0025824403 -19.233238 0 1332700 -19.233238 -19.233238 -2.5985663e-05 4.7035184e-05 -0.00048397346 0.00035898129 -19.233238 0 1332800 -19.233238 -19.233238 0.00027223611 0.00028191965 0.00055789877 -2.3110088e-05 -19.233238 0 1332897 -19.233238 -19.233238 0.00013110478 0.00022913851 1.1178007e-05 0.00015299783 -19.233238 0 Loop time of 5.34012 on 1 procs for 828 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2328768463 -19.2332381297 -19.2332381297 Force two-norm initial, final = 0.0989078 1.22353e-06 Force max component initial, final = 0.0958449 9.64593e-07 Final line search alpha, max atom move = 1 9.64593e-07 Iterations, force evaluations = 828 1655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1083 | 5.1083 | 5.1083 | 0.0 | 95.66 Neigh | 0.069224 | 0.069224 | 0.069224 | 0.0 | 1.30 Comm | 0.043639 | 0.043639 | 0.043639 | 0.0 | 0.82 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.02 Other | | 0.1179 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 78 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332897 -19.24062 -19.24062 -8.9445209 3.736709 -3.518613 -27.051659 -19.24062 0 1332900 -19.240653 -19.240653 2.5768542 -6.2658847 1.5932494 12.403198 -19.240653 0 1333000 -19.241135 -19.241135 -0.06384804 -0.057498842 -0.013352447 -0.12069283 -19.241135 0 1333100 -19.241136 -19.241136 -0.052977956 -0.095935622 -0.018268859 -0.044729387 -19.241136 0 1333200 -19.241137 -19.241137 -0.10153733 -0.0849395 -0.082319895 -0.13735258 -19.241137 0 1333300 -19.241138 -19.241138 -0.00075927743 -0.018024842 -0.030711402 0.046458411 -19.241138 0 1333400 -19.241138 -19.241138 0.0018217735 0.0056976975 -0.00028521598 5.2839034e-05 -19.241138 0 1333500 -19.241138 -19.241138 -0.00057613958 -0.0011059109 0.0010870669 -0.0017095748 -19.241138 0 1333595 -19.241138 -19.241138 -5.0051081e-05 -0.00014073319 0.00011545644 -0.00012487649 -19.241138 0 Loop time of 4.35372 on 1 procs for 698 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.240620172 -19.2411376755 -19.2411376755 Force two-norm initial, final = 0.11777 1.04498e-06 Force max component initial, final = 0.113883 5.92232e-07 Final line search alpha, max atom move = 1 5.92232e-07 Iterations, force evaluations = 698 1395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.189 | 4.189 | 4.189 | 0.0 | 96.22 Neigh | 0.030925 | 0.030925 | 0.030925 | 0.0 | 0.71 Comm | 0.034773 | 0.034773 | 0.034773 | 0.0 | 0.80 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.00 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.02 Other | | 0.09802 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333595 -19.249473 -19.249473 -10.126736 4.1077756 -4.3192264 -30.168758 -19.249473 0 1333600 -19.249882 -19.249882 8.9481026 19.565141 18.280566 -11.001399 -19.249882 0 1333700 -19.250129 -19.250129 0.68397027 0.61259535 0.88436242 0.55495304 -19.250129 0 1333800 -19.250129 -19.250129 -0.069722432 -0.14196654 -0.078309815 0.011109064 -19.250129 0 1333900 -19.25013 -19.25013 -0.11374256 -0.18448762 -0.13732857 -0.019411484 -19.25013 0 1334000 -19.25013 -19.25013 -0.00060287692 0.022298113 0.07800298 -0.10210972 -19.25013 0 1334100 -19.25013 -19.25013 0.044851099 0.039299321 0.053116996 0.042136979 -19.25013 0 1334200 -19.25013 -19.25013 -0.014410406 0.0042196091 -0.0082003016 -0.039250526 -19.25013 0 1334300 -19.25013 -19.25013 0.03369081 0.034082245 0.057323728 0.009666457 -19.25013 0 1334400 -19.25013 -19.25013 -0.00020783612 0.00065279256 0.0010597649 -0.0023360658 -19.25013 0 1334490 -19.25013 -19.25013 0.0010188782 0.0017630807 0.00038999652 0.0009035575 -19.25013 0 Loop time of 5.56943 on 1 procs for 895 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2494732102 -19.2501301399 -19.2501301399 Force two-norm initial, final = 0.131518 8.55987e-06 Force max component initial, final = 0.126965 7.41651e-06 Final line search alpha, max atom move = 1 7.41651e-06 Iterations, force evaluations = 895 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3555 | 5.3555 | 5.3555 | 0.0 | 96.16 Neigh | 0.042744 | 0.042744 | 0.042744 | 0.0 | 0.77 Comm | 0.044841 | 0.044841 | 0.044841 | 0.0 | 0.81 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.02 Other | | 0.1251 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334490 -19.258954 -19.258954 -10.779706 4.3316554 -4.9084064 -31.762366 -19.258954 0 1334500 -19.25944 -19.25944 4.2377626 7.1870875 9.8808817 -4.3546812 -19.25944 0 1334600 -19.259682 -19.259682 0.30153903 -0.64992198 0.29936519 1.2551739 -19.259682 0 1334700 -19.259684 -19.259684 -0.0026345718 0.0019787623 -0.0028975208 -0.0069849569 -19.259684 0 1334800 -19.259684 -19.259684 0.03920281 0.051146668 0.015671265 0.050790497 -19.259684 0 1334900 -19.259684 -19.259684 0.002301195 -0.00049345795 -0.0007345098 0.0081315526 -19.259684 0 1335000 -19.259684 -19.259684 0.0017816917 0.0030528729 0.00291582 -0.00062361793 -19.259684 0 1335100 -19.259684 -19.259684 -0.00029005381 0.00016775714 0.002528625 -0.0035665436 -19.259684 0 1335200 -19.259684 -19.259684 -0.00076421838 0.0040681167 -0.0060499314 -0.00031084044 -19.259684 0 1335300 -19.259684 -19.259684 -0.0010399429 -0.00080162172 0.00013725723 -0.0024554641 -19.259684 0 1335400 -19.259684 -19.259684 0.00040140146 0.00031326348 0.00045348768 0.00043745323 -19.259684 0 1335500 -19.259684 -19.259684 -3.5328484e-05 -6.3428141e-05 -4.4880327e-05 2.3230166e-06 -19.259684 0 1335600 -19.259684 -19.259684 2.3775354e-06 2.741464e-06 1.7297387e-06 2.6614034e-06 -19.259684 0 1335700 -19.259684 -19.259684 -1.9641109e-06 -3.9178771e-06 -2.4605538e-06 4.8609824e-07 -19.259684 0 1335800 -19.259684 -19.259684 3.7092757e-07 -1.1863741e-06 2.9398853e-06 -6.4072853e-07 -19.259684 0 1335896 -19.259684 -19.259684 3.881841e-09 3.3772162e-08 -2.1517189e-08 -6.0944943e-10 -19.259684 0 Loop time of 8.58189 on 1 procs for 1406 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2589536119 -19.2596839718 -19.2596839718 Force two-norm initial, final = 0.138635 4.92656e-10 Force max component initial, final = 0.133623 1.42008e-10 Final line search alpha, max atom move = 0.5 7.10038e-11 Iterations, force evaluations = 1406 2807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2819 | 8.2819 | 8.2819 | 0.0 | 96.50 Neigh | 0.037976 | 0.037976 | 0.037976 | 0.0 | 0.44 Comm | 0.067417 | 0.067417 | 0.067417 | 0.0 | 0.79 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.00 Modify | 0.0014791 | 0.0014791 | 0.0014791 | 0.0 | 0.02 Other | | 0.1928 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43498 ave 43498 max 43498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43498 Ave neighs/atom = 374.983 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335896 -19.268177 -19.268177 -10.075088 4.6850473 -5.1276133 -29.782697 -19.268177 0 1335900 -19.268354 -19.268354 -7.9249993 -1.6860386 19.589159 -41.678118 -19.268354 0 1336000 -19.268835 -19.268835 -0.0055733211 -0.22205189 0.14042772 0.064904204 -19.268835 0 1336100 -19.268838 -19.268838 -0.039215723 -0.094178692 0.0068277847 -0.030296262 -19.268838 0 1336200 -19.268838 -19.268838 0.080905968 0.086043895 0.051586942 0.10508707 -19.268838 0 1336300 -19.268838 -19.268838 0.0080916305 0.0089313801 0.0074307069 0.0079128045 -19.268838 0 1336400 -19.268838 -19.268838 -0.00012410029 -0.00070316039 0.00069609575 -0.00036523622 -19.268838 0 1336500 -19.268838 -19.268838 1.2576226e-05 6.2538639e-07 4.9125954e-05 -1.2022663e-05 -19.268838 0 1336600 -19.268838 -19.268838 -1.0442623e-06 -1.987862e-05 2.1597971e-05 -4.8521388e-06 -19.268838 0 1336602 -19.268838 -19.268838 -4.9871581e-08 -5.0991818e-08 -7.9888773e-08 -1.8734151e-08 -19.268838 0 Loop time of 4.44971 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2681774108 -19.2688381292 -19.2688381292 Force two-norm initial, final = 0.130751 2.14541e-08 Force max component initial, final = 0.125249 4.60765e-09 Final line search alpha, max atom move = 0.5 2.30382e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.262 | 4.262 | 4.262 | 0.0 | 95.78 Neigh | 0.050418 | 0.050418 | 0.050418 | 0.0 | 1.13 Comm | 0.036673 | 0.036673 | 0.036673 | 0.0 | 0.82 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.02 Other | | 0.0996 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43530 ave 43530 max 43530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43530 Ave neighs/atom = 375.259 Neighbor list builds = 56 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336602 -19.275753 -19.275753 -8.2857248 4.5389067 -5.0710627 -24.325018 -19.275753 0 1336700 -19.276181 -19.276181 -0.0938571 -0.068942253 -0.016003909 -0.19662514 -19.276181 0 1336800 -19.276184 -19.276184 -0.067031814 -0.068320986 -0.11197926 -0.020795192 -19.276184 0 1336900 -19.276185 -19.276185 -0.060207896 -0.12579695 0.026061148 -0.080887881 -19.276185 0 1337000 -19.276185 -19.276185 -0.037744807 -0.01691978 -0.057029865 -0.039284777 -19.276185 0 1337100 -19.276185 -19.276185 -0.00031065086 -0.00022624598 -0.00042739976 -0.00027830685 -19.276185 0 1337200 -19.276185 -19.276185 -0.00013160346 -0.00028961347 2.557593e-05 -0.00013077284 -19.276185 0 1337300 -19.276185 -19.276185 -7.0443266e-06 4.0170787e-06 -1.7538534e-05 -7.6115247e-06 -19.276185 0 1337308 -19.276185 -19.276185 -5.3589346e-10 -3.0877483e-09 1.0403563e-08 -8.9234953e-09 -19.276185 0 Loop time of 4.36556 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2757527702 -19.2761854067 -19.2761854067 Force two-norm initial, final = 0.107906 5.19687e-09 Force max component initial, final = 0.102262 9.51779e-10 Final line search alpha, max atom move = 0.5 4.7589e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.198 | 4.198 | 4.198 | 0.0 | 96.16 Neigh | 0.033733 | 0.033733 | 0.033733 | 0.0 | 0.77 Comm | 0.035096 | 0.035096 | 0.035096 | 0.0 | 0.80 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.02 Other | | 0.09787 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43490 ave 43490 max 43490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43490 Ave neighs/atom = 374.914 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337308 -19.279926 -19.279926 -4.3796981 4.358379 -4.5170067 -12.980467 -19.279926 0 1337400 -19.280051 -19.280051 0.048597687 0.061468852 -0.068771825 0.15309603 -19.280051 0 1337500 -19.280051 -19.280051 0.081479784 0.075004804 0.0033988674 0.16603568 -19.280051 0 1337600 -19.280051 -19.280051 0.037366188 0.021487754 0.032056094 0.058554717 -19.280051 0 1337700 -19.280051 -19.280051 0.0042167131 -0.0067340221 -0.0037246107 0.023108772 -19.280051 0 1337800 -19.280051 -19.280051 -0.0052243773 -0.0051614258 -0.0066014333 -0.0039102728 -19.280051 0 1337900 -19.280051 -19.280051 -0.00019358705 -2.7363097e-05 -0.0001098331 -0.00044356495 -19.280051 0 1338000 -19.280051 -19.280051 0.00013641538 0.00017230615 0.00025818393 -2.1243931e-05 -19.280051 0 1338014 -19.280051 -19.280051 -6.0095089e-08 3.3233932e-07 -1.0315475e-07 -4.0946983e-07 -19.280051 0 Loop time of 4.51662 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2799261353 -19.280051195 -19.280051195 Force two-norm initial, final = 0.0614916 6.47618e-08 Force max component initial, final = 0.0545553 1.53947e-08 Final line search alpha, max atom move = 0.5 7.69737e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3544 | 4.3544 | 4.3544 | 0.0 | 96.41 Neigh | 0.027138 | 0.027138 | 0.027138 | 0.0 | 0.60 Comm | 0.034622 | 0.034622 | 0.034622 | 0.0 | 0.77 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.02 Other | | 0.09955 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44546 ave 44546 max 44546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44546 Ave neighs/atom = 384.017 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338014 -19.279131 -19.279131 1.1887038 3.8238191 -3.2595774 3.0018697 -19.279131 0 1338100 -19.279137 -19.279137 0.10061039 0.072468404 0.07145719 0.15790558 -19.279137 0 1338200 -19.279137 -19.279137 -0.0011092855 -0.0098421323 0.0052411677 0.0012731082 -19.279137 0 1338300 -19.279137 -19.279137 -0.00038610076 -0.011056568 0.023531775 -0.013633509 -19.279137 0 1338400 -19.279137 -19.279137 0.00058992265 -0.0025127053 -0.0017926533 0.0060751265 -19.279137 0 1338464 -19.279137 -19.279137 3.8909722e-05 -6.5333053e-05 -4.9536648e-05 0.00023159887 -19.279137 0 Loop time of 2.76448 on 1 procs for 450 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2791306526 -19.2791374217 -19.2791374217 Force two-norm initial, final = 0.024704 1.58124e-06 Force max component initial, final = 0.0160689 9.73246e-07 Final line search alpha, max atom move = 1 9.73246e-07 Iterations, force evaluations = 450 899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6783 | 2.6783 | 2.6783 | 0.0 | 96.88 Neigh | 0.0033441 | 0.0033441 | 0.0033441 | 0.0 | 0.12 Comm | 0.020715 | 0.020715 | 0.020715 | 0.0 | 0.75 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.00 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.02 Other | | 0.06151 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43454 ave 43454 max 43454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43454 Ave neighs/atom = 374.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338464 -19.273011 -19.273011 7.2047195 2.6114356 -1.515182 20.517905 -19.273011 0 1338500 -19.273269 -19.273269 -0.15550463 -0.10780142 -0.03899141 -0.31972105 -19.273269 0 1338600 -19.273289 -19.273289 0.092224728 0.10443796 0.45603091 -0.28379469 -19.273289 0 1338700 -19.273289 -19.273289 0.026296999 0.065597963 0.045831243 -0.032538207 -19.273289 0 1338800 -19.273289 -19.273289 -0.0016931115 -0.0019691184 -0.0019414003 -0.0011688159 -19.273289 0 1338900 -19.273289 -19.273289 -0.0003711141 -0.00025248368 -0.00023784037 -0.00062301825 -19.273289 0 1339000 -19.273289 -19.273289 3.4479571e-05 4.056078e-05 5.0668565e-05 1.2209369e-05 -19.273289 0 1339100 -19.273289 -19.273289 -8.5415667e-06 -1.0668758e-05 -2.3770177e-05 8.8142347e-06 -19.273289 0 1339171 -19.273289 -19.273289 1.0275322e-08 2.9157191e-09 1.7192584e-08 1.0717663e-08 -19.273289 0 Loop time of 4.46836 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2730107202 -19.2732891655 -19.2732891655 Force two-norm initial, final = 0.0887155 3.74844e-09 Force max component initial, final = 0.0862255 8.67381e-10 Final line search alpha, max atom move = 0.5 4.3369e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3126 | 4.3126 | 4.3126 | 0.0 | 96.51 Neigh | 0.021317 | 0.021317 | 0.021317 | 0.0 | 0.48 Comm | 0.034469 | 0.034469 | 0.034469 | 0.0 | 0.77 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.02 Other | | 0.09905 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43506 ave 43506 max 43506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43506 Ave neighs/atom = 375.052 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339171 -19.262821 -19.262821 12.4024 1.3565336 0.11868879 35.731977 -19.262821 0 1339200 -19.263538 -19.263538 -0.20050272 -1.6034573 1.1587973 -0.15684809 -19.263538 0 1339300 -19.263623 -19.263623 -0.027225991 -0.032177973 -0.038584163 -0.010915836 -19.263623 0 1339400 -19.263623 -19.263623 0.018543218 0.0034079556 -0.022741124 0.074962823 -19.263623 0 1339500 -19.263623 -19.263623 0.019954989 0.050209817 0.006829815 0.0028253358 -19.263623 0 1339600 -19.263623 -19.263623 -0.0012447378 0.0041124846 -0.00068832008 -0.0071583781 -19.263623 0 1339700 -19.263623 -19.263623 -1.273097e-06 1.0642745e-05 -1.2012498e-05 -2.4495382e-06 -19.263623 0 1339800 -19.263623 -19.263623 -1.6015007e-06 8.1556398e-06 -1.768394e-05 4.7237977e-06 -19.263623 0 1339877 -19.263623 -19.263623 -1.5091896e-09 -7.5264681e-10 -1.9021903e-09 -1.8727316e-09 -19.263623 0 Loop time of 4.45796 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2628208648 -19.2636233546 -19.2636233546 Force two-norm initial, final = 0.15301 5.17324e-10 Force max component initial, final = 0.150193 1.38959e-10 Final line search alpha, max atom move = 0.5 6.94797e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.288 | 4.288 | 4.288 | 0.0 | 96.19 Neigh | 0.035428 | 0.035428 | 0.035428 | 0.0 | 0.79 Comm | 0.035162 | 0.035162 | 0.035162 | 0.0 | 0.79 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.02 Other | | 0.09846 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43490 ave 43490 max 43490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43490 Ave neighs/atom = 374.914 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339877 -19.250629 -19.250629 15.165481 -0.72802457 1.1745492 45.049917 -19.250629 0 1339900 -19.251718 -19.251718 -1.7442651 -0.90948257 -4.2831403 -0.040172533 -19.251718 0 1340000 -19.251846 -19.251846 0.038778915 -0.028920284 -0.02140276 0.16665979 -19.251846 0 1340100 -19.251853 -19.251853 0.028675815 -0.27021446 0.028698769 0.32754313 -19.251853 0 1340200 -19.251853 -19.251853 0.023289159 0.036913613 0.026252695 0.0067011684 -19.251853 0 1340300 -19.251853 -19.251853 0.017895107 0.0011582874 0.041202439 0.011324593 -19.251853 0 1340400 -19.251853 -19.251853 0.00090624669 0.0020399023 0.00051133035 0.00016750742 -19.251853 0 1340500 -19.251853 -19.251853 0.0026507019 0.0023090783 0.0076325333 -0.001989506 -19.251853 0 1340550 -19.251853 -19.251853 0.00019680278 0.00057063551 -0.00013570734 0.00015548019 -19.251853 0 Loop time of 4.31538 on 1 procs for 673 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2506290958 -19.251853111 -19.251853111 Force two-norm initial, final = 0.192893 3.0034e-06 Force max component initial, final = 0.189427 2.40079e-06 Final line search alpha, max atom move = 1 2.40079e-06 Iterations, force evaluations = 673 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.125 | 4.125 | 4.125 | 0.0 | 95.59 Neigh | 0.057622 | 0.057622 | 0.057622 | 0.0 | 1.34 Comm | 0.035815 | 0.035815 | 0.035815 | 0.0 | 0.83 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.00 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.02 Other | | 0.0961 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340550 -19.238131 -19.238131 16.448618 -1.5366675 1.8126446 49.069875 -19.238131 0 1340600 -19.239467 -19.239467 -0.51418572 0.22420341 -1.1154917 -0.65126887 -19.239467 0 1340700 -19.239527 -19.239527 -0.0061856783 -0.0041796865 -0.007877692 -0.0064996565 -19.239527 0 1340800 -19.239528 -19.239528 -0.039084367 -0.01839547 -0.085501935 -0.013355695 -19.239528 0 1340900 -19.239528 -19.239528 -0.0059474447 0.000501643 -0.015198041 -0.0031459361 -19.239528 0 1341000 -19.239528 -19.239528 -0.0019928715 -0.0018028981 -0.0021228716 -0.0020528448 -19.239528 0 1341037 -19.239528 -19.239528 -0.00075686658 -0.0013575664 -0.00081761357 -9.5419752e-05 -19.239528 0 Loop time of 3.09872 on 1 procs for 487 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2381307062 -19.2395277371 -19.2395277371 Force two-norm initial, final = 0.210208 7.55528e-06 Force max component initial, final = 0.206421 5.71435e-06 Final line search alpha, max atom move = 1 5.71435e-06 Iterations, force evaluations = 487 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9441 | 2.9441 | 2.9441 | 0.0 | 95.01 Neigh | 0.057991 | 0.057991 | 0.057991 | 0.0 | 1.87 Comm | 0.026938 | 0.026938 | 0.026938 | 0.0 | 0.87 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.02 Other | | 0.06904 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341037 -19.226366 -19.226366 15.915829 -2.4538751 2.0783806 48.122982 -19.226366 0 1341100 -19.227648 -19.227648 0.14902515 -0.57062811 1.3068989 -0.28919534 -19.227648 0 1341200 -19.227689 -19.227689 0.0020842141 0.16301416 0.047067273 -0.20382879 -19.227689 0 1341300 -19.22769 -19.22769 -0.11312285 -0.092570179 -0.10831975 -0.13847861 -19.22769 0 1341400 -19.22769 -19.22769 0.046289924 0.013859013 0.066638556 0.058372203 -19.22769 0 1341500 -19.22769 -19.22769 -0.001544532 -0.0057623721 0.0016567834 -0.0005280073 -19.22769 0 1341600 -19.22769 -19.22769 -0.00055089685 0.0010714705 -0.00035474555 -0.0023694155 -19.22769 0 1341700 -19.22769 -19.22769 1.1927921e-05 9.410283e-05 7.7180997e-05 -0.00013550006 -19.22769 0 1341800 -19.22769 -19.22769 8.2534771e-07 9.4369274e-07 1.336128e-06 1.9622243e-07 -19.22769 0 1341900 -19.22769 -19.22769 2.1746911e-07 2.6369839e-07 2.5767681e-07 1.3103213e-07 -19.22769 0 1342000 -19.22769 -19.22769 5.3211267e-08 7.0458909e-08 5.471909e-08 3.4455802e-08 -19.22769 0 1342065 -19.22769 -19.22769 -1.9090342e-10 6.2979221e-11 -2.9053545e-10 -3.4515404e-10 -19.22769 0 Loop time of 6.47134 on 1 procs for 1028 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2263656097 -19.2276901904 -19.2276901904 Force two-norm initial, final = 0.206379 4.17278e-12 Force max component initial, final = 0.202537 1.4526e-12 Final line search alpha, max atom move = 1 1.4526e-12 Iterations, force evaluations = 1028 2055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2254 | 6.2254 | 6.2254 | 0.0 | 96.20 Neigh | 0.047012 | 0.047012 | 0.047012 | 0.0 | 0.73 Comm | 0.051766 | 0.051766 | 0.051766 | 0.0 | 0.80 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.00 Modify | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 0.02 Other | | 0.1458 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342065 -19.232414 -19.232414 -5.8323518 -1.2705269 1.3978867 -17.624415 -19.232414 0 1342100 -19.232609 -19.232609 0.12378236 0.13566576 0.11741127 0.11827006 -19.232609 0 1342200 -19.232626 -19.232626 -0.042600055 0.055124544 -0.11920908 -0.063715629 -19.232626 0 1342300 -19.232626 -19.232626 0.035187744 0.016272925 0.062750587 0.026539719 -19.232626 0 1342400 -19.232626 -19.232626 0.020536406 0.032354108 0.014892908 0.014362204 -19.232626 0 1342500 -19.232626 -19.232626 0.0013677943 0.0062920427 -0.0020773431 -0.00011131664 -19.232626 0 1342600 -19.232626 -19.232626 0.0011843369 0.0014496998 0.00042389782 0.0016794129 -19.232626 0 1342700 -19.232626 -19.232626 -0.00023009371 -0.00091633899 0.00021807651 7.9813624e-06 -19.232626 0 1342746 -19.232626 -19.232626 0.00031471986 0.00043378152 0.0001560763 0.00035430176 -19.232626 0 Loop time of 4.30499 on 1 procs for 681 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2324142266 -19.2326258285 -19.2326258285 Force two-norm initial, final = 0.0758459 2.45284e-06 Force max component initial, final = 0.0742131 1.82621e-06 Final line search alpha, max atom move = 1 1.82621e-06 Iterations, force evaluations = 681 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1472 | 4.1472 | 4.1472 | 0.0 | 96.33 Neigh | 0.02697 | 0.02697 | 0.02697 | 0.0 | 0.63 Comm | 0.033822 | 0.033822 | 0.033822 | 0.0 | 0.79 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.02 Other | | 0.09615 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342746 -19.220902 -19.220902 14.359052 -3.2206046 2.3858887 43.911872 -19.220902 0 1342800 -19.221918 -19.221918 -2.1227743 -1.0764572 -3.6888041 -1.6030617 -19.221918 0 1342900 -19.22199 -19.22199 -0.22654099 -0.33610097 0.44505467 -0.78857669 -19.22199 0 1343000 -19.221992 -19.221992 -0.077964854 -0.093111604 0.10124792 -0.24203088 -19.221992 0 1343100 -19.221992 -19.221992 -0.10792365 -0.17459854 0.0073703051 -0.15654273 -19.221992 0 1343200 -19.221992 -19.221992 -0.00054741017 -0.00061312261 -0.0013212591 0.00029215124 -19.221992 0 1343300 -19.221992 -19.221992 2.9558547e-05 7.3252456e-05 -0.0001305095 0.00014593268 -19.221992 0 1343400 -19.221992 -19.221992 3.0388097e-05 6.0187167e-05 -0.0001005491 0.00013152622 -19.221992 0 1343452 -19.221992 -19.221992 -5.0327331e-08 -5.6136446e-08 -4.8227194e-08 -4.6618353e-08 -19.221992 0 Loop time of 4.49166 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2209023086 -19.221991769 -19.221991769 Force two-norm initial, final = 0.188619 1.79776e-08 Force max component initial, final = 0.184866 2.55069e-09 Final line search alpha, max atom move = 0.5 1.27534e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3116 | 4.3116 | 4.3116 | 0.0 | 95.99 Neigh | 0.041739 | 0.041739 | 0.041739 | 0.0 | 0.93 Comm | 0.036188 | 0.036188 | 0.036188 | 0.0 | 0.81 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.00 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.02 Other | | 0.1011 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 Neighbor list builds = 45 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343452 -19.211825 -19.211825 12.514795 -3.2329036 2.3097886 38.467499 -19.211825 0 1343500 -19.212632 -19.212632 -0.25017962 -0.22711921 -0.33988309 -0.18353655 -19.212632 0 1343600 -19.212679 -19.212679 0.077974802 0.24074414 0.042575399 -0.049395133 -19.212679 0 1343700 -19.212679 -19.212679 0.015007231 0.061049834 0.042389122 -0.058417263 -19.212679 0 1343800 -19.212679 -19.212679 -0.02907689 -0.043353226 -0.02364099 -0.020236455 -19.212679 0 1343900 -19.21268 -19.21268 0.018483499 0.0090348219 0.0098032169 0.036612458 -19.21268 0 1344000 -19.21268 -19.21268 -0.0038824627 0.0038951909 0.0062327983 -0.021775377 -19.21268 0 1344100 -19.21268 -19.21268 -0.0009851804 -0.002738442 -0.0031407947 0.0029236955 -19.21268 0 1344200 -19.21268 -19.21268 -2.346489e-05 -0.00010298033 -7.2236982e-05 0.00010482264 -19.21268 0 1344300 -19.21268 -19.21268 -8.6882042e-05 -9.0724638e-05 -0.0001728566 2.9351115e-06 -19.21268 0 1344400 -19.21268 -19.21268 -2.0908525e-06 -2.3730659e-06 -1.872206e-06 -2.0272857e-06 -19.21268 0 1344500 -19.21268 -19.21268 -6.3487953e-09 -2.9249265e-09 -1.4204453e-09 -1.4701014e-08 -19.21268 0 1344600 -19.21268 -19.21268 -2.8126219e-10 7.1235715e-10 1.048334e-09 -2.6044777e-09 -19.21268 0 1344604 -19.21268 -19.21268 4.3017186e-09 4.0020339e-09 1.0748442e-08 -1.8453205e-09 -19.21268 0 Loop time of 7.20139 on 1 procs for 1152 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2118245431 -19.2126797913 -19.2126797913 Force two-norm initial, final = 0.165497 4.91866e-11 Force max component initial, final = 0.16202 4.52877e-11 Final line search alpha, max atom move = 1 4.52877e-11 Iterations, force evaluations = 1152 2301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9412 | 6.9412 | 6.9412 | 0.0 | 96.39 Neigh | 0.042077 | 0.042077 | 0.042077 | 0.0 | 0.58 Comm | 0.056011 | 0.056011 | 0.056011 | 0.0 | 0.78 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.0012317 | 0.0012317 | 0.0012317 | 0.0 | 0.02 Other | | 0.1605 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344604 -19.204239 -19.204239 10.405853 -3.1616335 1.8516237 32.527568 -19.204239 0 1344700 -19.204849 -19.204849 0.075747194 0.15221092 0.14470048 -0.069669813 -19.204849 0 1344800 -19.204853 -19.204853 0.020434207 -0.13020542 0.15372918 0.037778859 -19.204853 0 1344900 -19.204853 -19.204853 0.022430752 0.04421623 0.01322665 0.0098493759 -19.204853 0 1345000 -19.204853 -19.204853 -0.044144075 -0.032445336 -0.044290976 -0.055695914 -19.204853 0 1345100 -19.204853 -19.204853 -9.5790566e-05 -0.00010379484 -0.00020556988 2.1993018e-05 -19.204853 0 1345200 -19.204853 -19.204853 4.3725415e-05 0.00012019407 -0.00041434563 0.0004253278 -19.204853 0 1345300 -19.204853 -19.204853 5.4185582e-07 3.7974001e-07 -3.3402357e-07 1.579851e-06 -19.204853 0 1345310 -19.204853 -19.204853 1.3827466e-09 3.9066656e-09 -3.8779911e-09 4.1195652e-09 -19.204853 0 Loop time of 4.3177 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2042387405 -19.2048531007 -19.2048531007 Force two-norm initial, final = 0.140097 1.7431e-09 Force max component initial, final = 0.137059 3.79742e-10 Final line search alpha, max atom move = 0.5 1.89871e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1603 | 4.1603 | 4.1603 | 0.0 | 96.35 Neigh | 0.026841 | 0.026841 | 0.026841 | 0.0 | 0.62 Comm | 0.033852 | 0.033852 | 0.033852 | 0.0 | 0.78 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.02 Other | | 0.09581 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345310 -19.198138 -19.198138 8.4896404 -2.4938907 1.5141583 26.448654 -19.198138 0 1345400 -19.198541 -19.198541 0.028462354 -0.012373072 0.031082786 0.066677347 -19.198541 0 1345500 -19.198544 -19.198544 0.0080571569 0.083375454 0.0044038675 -0.06360785 -19.198544 0 1345600 -19.198544 -19.198544 0.12463516 0.098929315 0.14709118 0.12788498 -19.198544 0 1345700 -19.198545 -19.198545 -0.021978778 0.11253425 -0.084374343 -0.094096243 -19.198545 0 1345800 -19.198545 -19.198545 -0.0048182289 -0.0045212048 -0.0062510105 -0.0036824713 -19.198545 0 1345900 -19.198545 -19.198545 -2.6992397e-07 6.7967509e-06 -3.7344059e-05 2.9737536e-05 -19.198545 0 1346000 -19.198545 -19.198545 8.9764348e-07 -1.8530931e-07 6.9116385e-07 2.1870759e-06 -19.198545 0 1346016 -19.198545 -19.198545 -3.7736527e-09 1.9101625e-07 -1.3501976e-07 -6.7317442e-08 -19.198545 0 Loop time of 4.3666 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1981377198 -19.1985450041 -19.1985450041 Force two-norm initial, final = 0.11388 1.43176e-08 Force max component initial, final = 0.111484 2.8682e-09 Final line search alpha, max atom move = 0.5 1.4341e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2073 | 4.2073 | 4.2073 | 0.0 | 96.35 Neigh | 0.026746 | 0.026746 | 0.026746 | 0.0 | 0.61 Comm | 0.034317 | 0.034317 | 0.034317 | 0.0 | 0.79 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.00 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.02 Other | | 0.09735 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346016 -19.193512 -19.193512 6.3532839 -2.1150974 1.0899629 20.084986 -19.193512 0 1346100 -19.193747 -19.193747 -0.02217475 -0.02121647 -0.0098381803 -0.035469599 -19.193747 0 1346200 -19.193749 -19.193749 0.0023943575 -0.0056571382 0.0021736841 0.010666527 -19.193749 0 1346300 -19.193749 -19.193749 0.0050344836 -0.0017932272 -0.00034902857 0.017245707 -19.193749 0 1346400 -19.193749 -19.193749 -0.0069377119 -0.00039760242 -0.0060241974 -0.014391336 -19.193749 0 1346500 -19.193749 -19.193749 0.0043291489 -0.00086402933 0.0045730924 0.0092783836 -19.193749 0 1346596 -19.193749 -19.193749 9.6755857e-05 0.00021450814 0.00026501474 -0.0001892553 -19.193749 0 Loop time of 3.53785 on 1 procs for 580 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1935117463 -19.1937494805 -19.1937494805 Force two-norm initial, final = 0.0865638 1.64761e-06 Force max component initial, final = 0.0846855 1.11763e-06 Final line search alpha, max atom move = 1 1.11763e-06 Iterations, force evaluations = 580 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4101 | 3.4101 | 3.4101 | 0.0 | 96.39 Neigh | 0.020535 | 0.020535 | 0.020535 | 0.0 | 0.58 Comm | 0.027707 | 0.027707 | 0.027707 | 0.0 | 0.78 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.00 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.02 Other | | 0.07873 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346596 -19.190328 -19.190328 4.2651322 -1.7057159 0.74908246 13.75203 -19.190328 0 1346600 -19.190339 -19.190339 -5.1667644 -8.7368418 -9.3880422 2.6245907 -19.190339 0 1346700 -19.19044 -19.19044 -0.25639489 0.072463147 0.20423366 -1.0458815 -19.19044 0 1346800 -19.190441 -19.190441 -0.0016837433 -0.0074848918 -0.00078365651 0.0032173185 -19.190441 0 1346900 -19.190441 -19.190441 -0.0021239019 -0.0041105035 -0.0031398649 0.00087866256 -19.190441 0 1347000 -19.190441 -19.190441 -0.00022360344 -0.00036246111 -0.00017933851 -0.00012901069 -19.190441 0 1347100 -19.190441 -19.190441 -2.6231901e-07 -2.5812057e-07 -1.2406264e-06 7.1178997e-07 -19.190441 0 1347200 -19.190441 -19.190441 1.9629368e-07 1.2897041e-07 2.2186895e-07 2.3804169e-07 -19.190441 0 1347240 -19.190441 -19.190441 -7.9056001e-09 -4.9174556e-09 -3.9752202e-08 2.0952858e-08 -19.190441 0 Loop time of 4.0151 on 1 procs for 644 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1903275461 -19.1904410064 -19.1904410064 Force two-norm initial, final = 0.0594004 1.90918e-10 Force max component initial, final = 0.0579968 1.67672e-10 Final line search alpha, max atom move = 1 1.67672e-10 Iterations, force evaluations = 644 1287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8715 | 3.8715 | 3.8715 | 0.0 | 96.42 Neigh | 0.020523 | 0.020523 | 0.020523 | 0.0 | 0.51 Comm | 0.031745 | 0.031745 | 0.031745 | 0.0 | 0.79 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.02 Other | | 0.09051 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347240 -19.188562 -19.188562 2.5713691 -0.59483726 0.4845947 7.8243499 -19.188562 0 1347300 -19.188597 -19.188597 0.16367376 0.11786918 0.1595018 0.2136503 -19.188597 0 1347400 -19.188598 -19.188598 0.048226692 0.017837693 0.022821679 0.1040207 -19.188598 0 1347500 -19.188598 -19.188598 0.020953136 0.026463392 0.042961427 -0.0065654125 -19.188598 0 1347600 -19.188599 -19.188599 -0.0025631683 -0.010649327 -0.0099342446 0.012894067 -19.188599 0 1347700 -19.188599 -19.188599 -0.00094231152 0.00037349473 -0.003354533 0.0001541037 -19.188599 0 1347800 -19.188599 -19.188599 -9.3575995e-05 -0.00014440655 -0.00045842844 0.000322107 -19.188599 0 1347819 -19.188599 -19.188599 0.00020824545 0.00036688251 0.00013282651 0.00012502735 -19.188599 0 Loop time of 3.58041 on 1 procs for 579 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1885621833 -19.1885985115 -19.1885985115 Force two-norm initial, final = 0.033639 1.74238e-06 Force max component initial, final = 0.033003 1.54766e-06 Final line search alpha, max atom move = 1 1.54766e-06 Iterations, force evaluations = 579 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4664 | 3.4664 | 3.4664 | 0.0 | 96.81 Neigh | 0.005388 | 0.005388 | 0.005388 | 0.0 | 0.15 Comm | 0.027253 | 0.027253 | 0.027253 | 0.0 | 0.76 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.02 Other | | 0.08061 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347819 -19.18819 -19.18819 0.56875784 -0.083032869 0.10113804 1.6881683 -19.18819 0 1347900 -19.188192 -19.188192 0.001223177 0.059166443 -0.092126639 0.036629727 -19.188192 0 1348000 -19.188192 -19.188192 0.0070707801 0.010764277 0.0052292031 0.0052188605 -19.188192 0 1348086 -19.188192 -19.188192 -0.0017596761 -0.0016885907 -0.0016663826 -0.0019240551 -19.188192 0 Loop time of 1.69517 on 1 procs for 267 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1881901815 -19.188191949 -19.188191949 Force two-norm initial, final = 0.00724945 1.30945e-05 Force max component initial, final = 0.00712136 8.11643e-06 Final line search alpha, max atom move = 1 8.11643e-06 Iterations, force evaluations = 267 533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6405 | 1.6405 | 1.6405 | 0.0 | 96.77 Neigh | 0.0034652 | 0.0034652 | 0.0034652 | 0.0 | 0.20 Comm | 0.012856 | 0.012856 | 0.012856 | 0.0 | 0.76 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.00 Modify | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.02 Other | | 0.03805 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348086 -19.189221 -19.189221 -1.3161926 0.46121912 -0.18962568 -4.2201711 -19.189221 0 1348100 -19.189229 -19.189229 0.1587104 0.11067209 0.20792469 0.15753442 -19.189229 0 1348200 -19.189231 -19.189231 -0.063445849 -0.20599122 -0.065759938 0.081413613 -19.189231 0 1348300 -19.189231 -19.189231 -0.0057778275 0.076995715 -0.00015997597 -0.094169221 -19.189231 0 1348400 -19.189231 -19.189231 0.0028771886 0.0011386187 -0.054582056 0.062075003 -19.189231 0 1348500 -19.189232 -19.189232 -0.0020202975 -0.00014612581 0.00036269387 -0.0062774606 -19.189232 0 1348600 -19.189232 -19.189232 -0.0022879013 -0.0025019057 -0.0025038967 -0.0018579015 -19.189232 0 1348700 -19.189232 -19.189232 -0.00059375556 -0.0014994068 -0.0019359459 0.001654086 -19.189232 0 1348800 -19.189232 -19.189232 -9.851628e-05 -0.00018878542 -0.0001528999 4.6136483e-05 -19.189232 0 1348806 -19.189232 -19.189232 0.00029022467 0.00024673213 0.00027904095 0.00034490094 -19.189232 0 Loop time of 4.44093 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1892207061 -19.1892315504 -19.1892315504 Force two-norm initial, final = 0.0181801 2.18268e-06 Force max component initial, final = 0.0178027 1.45496e-06 Final line search alpha, max atom move = 1 1.45496e-06 Iterations, force evaluations = 720 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3026 | 4.3026 | 4.3026 | 0.0 | 96.88 Neigh | 0.003211 | 0.003211 | 0.003211 | 0.0 | 0.07 Comm | 0.03375 | 0.03375 | 0.03375 | 0.0 | 0.76 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.02 Other | | 0.1003 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348806 -19.191652 -19.191652 -3.0738011 1.1268317 -0.54132539 -9.8069095 -19.191652 0 1348900 -19.191713 -19.191713 -0.0067049956 -0.0052463829 -0.0012905858 -0.013578018 -19.191713 0 1349000 -19.191713 -19.191713 0.0013191381 0.0022244308 -0.0036245498 0.0053575333 -19.191713 0 1349100 -19.191713 -19.191713 0.00081617031 -0.00057730639 0.00099713609 0.0020286812 -19.191713 0 1349200 -19.191713 -19.191713 -0.00097451623 -0.0017520319 -0.00035568979 -0.00081582696 -19.191713 0 1349300 -19.191713 -19.191713 -0.00021113508 -0.00089551541 -0.00024822335 0.00051033351 -19.191713 0 1349367 -19.191713 -19.191713 6.4532943e-05 9.2428771e-05 -9.8477907e-05 0.00019964796 -19.191713 0 Loop time of 3.44572 on 1 procs for 561 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1916518803 -19.191713446 -19.191713446 Force two-norm initial, final = 0.0423154 1.13801e-06 Force max component initial, final = 0.0413682 8.4217e-07 Final line search alpha, max atom move = 1 8.4217e-07 Iterations, force evaluations = 561 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.329 | 3.329 | 3.329 | 0.0 | 96.61 Neigh | 0.012644 | 0.012644 | 0.012644 | 0.0 | 0.37 Comm | 0.026461 | 0.026461 | 0.026461 | 0.0 | 0.77 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.02 Other | | 0.07689 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349367 -19.195506 -19.195506 -4.8342 1.6189771 -0.80466492 -15.316912 -19.195506 0 1349400 -19.195645 -19.195645 -0.31940627 -0.76639436 -0.89885862 0.70703417 -19.195645 0 1349500 -19.195658 -19.195658 -0.027146618 -0.019966026 -0.08257917 0.021105342 -19.195658 0 1349600 -19.195658 -19.195658 -0.022578906 -0.027345593 0.21533385 -0.25572497 -19.195658 0 1349700 -19.195658 -19.195658 0.024689703 0.089917119 0.028149783 -0.043997794 -19.195658 0 1349800 -19.195659 -19.195659 0.0037949912 0.037083136 0.016392098 -0.04209026 -19.195659 0 1349900 -19.195659 -19.195659 -0.00011934008 0.00066529551 0.00085105776 -0.0018743735 -19.195659 0 1350000 -19.195659 -19.195659 1.5246331e-05 7.0647795e-06 1.7016657e-05 2.1657557e-05 -19.195659 0 1350073 -19.195659 -19.195659 -2.0692479e-09 -3.6667241e-09 -7.5186722e-10 -1.7891523e-09 -19.195659 0 Loop time of 4.48787 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1955056787 -19.1956589817 -19.1956589817 Force two-norm initial, final = 0.0660159 3.832e-10 Force max component initial, final = 0.0646031 8.17409e-11 Final line search alpha, max atom move = 0.5 4.08704e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3203 | 4.3203 | 4.3203 | 0.0 | 96.27 Neigh | 0.031757 | 0.031757 | 0.031757 | 0.0 | 0.71 Comm | 0.035195 | 0.035195 | 0.035195 | 0.0 | 0.78 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.01 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.02 Other | | 0.09935 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350073 -19.200814 -19.200814 -6.6329091 1.9267859 -1.1616728 -20.66384 -19.200814 0 1350100 -19.201077 -19.201077 1.134423 0.98888439 -0.6204637 3.0348484 -19.201077 0 1350200 -19.201097 -19.201097 0.11944237 0.37068555 0.13763691 -0.14999535 -19.201097 0 1350300 -19.201098 -19.201098 0.10326063 0.1946357 0.068079495 0.04706671 -19.201098 0 1350400 -19.201099 -19.201099 0.12631268 0.066206594 0.26234153 0.050389904 -19.201099 0 1350500 -19.201099 -19.201099 0.010964318 -0.021817863 0.018693323 0.036017493 -19.201099 0 1350600 -19.201099 -19.201099 0.0033414757 -0.0015456154 0.010096927 0.001473116 -19.201099 0 1350700 -19.201099 -19.201099 0.0034481528 -0.0021538167 0.002854209 0.0096440662 -19.201099 0 1350800 -19.201099 -19.201099 0.00016551469 -0.00040250402 0.00041116875 0.00048787934 -19.201099 0 1350900 -19.201099 -19.201099 0.00016445648 -0.00011847528 0.00058660862 2.5236105e-05 -19.201099 0 1350998 -19.201099 -19.201099 3.694627e-06 5.3166412e-06 -4.826969e-06 1.0594209e-05 -19.201099 0 Loop time of 5.72219 on 1 procs for 925 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2008144424 -19.2010993821 -19.2010993821 Force two-norm initial, final = 0.0889687 7.19397e-08 Force max component initial, final = 0.0871387 4.46755e-08 Final line search alpha, max atom move = 1 4.46755e-08 Iterations, force evaluations = 925 1849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5209 | 5.5209 | 5.5209 | 0.0 | 96.48 Neigh | 0.028076 | 0.028076 | 0.028076 | 0.0 | 0.49 Comm | 0.044176 | 0.044176 | 0.044176 | 0.0 | 0.77 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.00 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.02 Other | | 0.1278 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350998 -19.207607 -19.207607 -8.381446 2.3393226 -1.5705026 -25.913158 -19.207607 0 1351000 -19.207629 -19.207629 -2.2511938 -2.8229649 -2.9236715 -1.0069449 -19.207629 0 1351100 -19.208058 -19.208058 0.1715413 -0.023753692 0.94222522 -0.40384762 -19.208058 0 1351200 -19.208061 -19.208061 0.0046438416 -0.011359944 0.031720924 -0.006429455 -19.208061 0 1351300 -19.208061 -19.208061 0.02990622 0.023388215 0.0379866 0.028343843 -19.208061 0 1351400 -19.208061 -19.208061 -0.001760118 -0.0018910626 -0.0010303999 -0.0023588914 -19.208061 0 1351500 -19.208061 -19.208061 -0.0016936188 -0.0028121221 -0.00055546299 -0.0017132713 -19.208061 0 1351600 -19.208061 -19.208061 -0.0014826492 -0.002182333 -0.0011260098 -0.0011396049 -19.208061 0 1351700 -19.208061 -19.208061 1.9674766e-05 0.00013327698 -7.3586956e-05 -6.6572702e-07 -19.208061 0 1351719 -19.208061 -19.208061 -3.9235851e-07 -3.3468591e-05 1.4128939e-05 1.8162576e-05 -19.208061 0 Loop time of 4.52236 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2076067716 -19.2080610114 -19.2080610114 Force two-norm initial, final = 0.111542 7.73415e-07 Force max component initial, final = 0.109247 1.44462e-07 Final line search alpha, max atom move = 0.5 7.22308e-08 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3433 | 4.3433 | 4.3433 | 0.0 | 96.04 Neigh | 0.041289 | 0.041289 | 0.041289 | 0.0 | 0.91 Comm | 0.036324 | 0.036324 | 0.036324 | 0.0 | 0.80 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.02 Other | | 0.1004 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 44 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351719 -19.215886 -19.215886 -9.9310002 2.4914192 -1.7637808 -30.520639 -19.215886 0 1351800 -19.216514 -19.216514 0.17970932 0.61962614 0.985661 -1.0661592 -19.216514 0 1351900 -19.216531 -19.216531 -0.24091191 -0.23550962 0.07357407 -0.56080019 -19.216531 0 1352000 -19.216532 -19.216532 0.048239753 0.21826301 0.06995685 -0.1435006 -19.216532 0 1352100 -19.216536 -19.216536 0.033892999 0.0257912 0.021047645 0.054840152 -19.216536 0 1352200 -19.216537 -19.216537 0.045842759 0.026393184 0.035300511 0.075834582 -19.216537 0 1352300 -19.216537 -19.216537 0.0037356707 -0.0034885578 -0.0014634693 0.016159039 -19.216537 0 1352400 -19.216537 -19.216537 8.6600579e-05 -0.00040758973 -0.00067992773 0.0013473192 -19.216537 0 1352500 -19.216537 -19.216537 0.00068138878 0.00091521619 0.00026886984 0.0008600803 -19.216537 0 1352600 -19.216537 -19.216537 -7.857073e-05 -0.00032048729 0.00018846567 -0.00010369057 -19.216537 0 1352601 -19.216537 -19.216537 -0.00024984767 -0.00016550811 -0.00039081874 -0.00019321618 -19.216537 0 Loop time of 5.64232 on 1 procs for 882 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2158864787 -19.2165366812 -19.2165366812 Force two-norm initial, final = 0.131267 1.96778e-06 Force max component initial, final = 0.128629 1.64654e-06 Final line search alpha, max atom move = 1 1.64654e-06 Iterations, force evaluations = 882 1761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4273 | 5.4273 | 5.4273 | 0.0 | 96.19 Neigh | 0.042384 | 0.042384 | 0.042384 | 0.0 | 0.75 Comm | 0.044773 | 0.044773 | 0.044773 | 0.0 | 0.79 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.0010207 | 0.0010207 | 0.0010207 | 0.0 | 0.02 Other | | 0.1266 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352601 -19.225586 -19.225586 -11.314984 2.6570267 -2.0249031 -34.577076 -19.225586 0 1352700 -19.226415 -19.226415 0.46547656 0.65533763 0.50563477 0.23545727 -19.226415 0 1352800 -19.226427 -19.226427 0.13741247 -0.078948311 0.10282032 0.38836539 -19.226427 0 1352900 -19.226437 -19.226437 0.0054187496 0.019378071 0.0049543073 -0.0080761295 -19.226437 0 1353000 -19.226438 -19.226438 0.037217016 -0.014342055 0.067757009 0.058236092 -19.226438 0 1353100 -19.226438 -19.226438 0.00032972422 0.00025773549 0.00065169539 7.9741772e-05 -19.226438 0 1353200 -19.226438 -19.226438 -0.0035960975 -0.0018519198 -0.0022915234 -0.0066448494 -19.226438 0 1353300 -19.226438 -19.226438 -2.9063196e-06 1.6707131e-07 -3.5635353e-05 2.6749323e-05 -19.226438 0 1353307 -19.226438 -19.226438 2.2399697e-07 -3.5196243e-08 2.6111799e-07 4.4606917e-07 -19.226438 0 Loop time of 4.53781 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2255860941 -19.2264378836 -19.2264378836 Force two-norm initial, final = 0.148659 1.95618e-07 Force max component initial, final = 0.145669 4.30828e-08 Final line search alpha, max atom move = 0.5 2.15414e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3514 | 4.3514 | 4.3514 | 0.0 | 95.89 Neigh | 0.046394 | 0.046394 | 0.046394 | 0.0 | 1.02 Comm | 0.037136 | 0.037136 | 0.037136 | 0.0 | 0.82 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.00 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.02 Other | | 0.1019 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353307 -19.236485 -19.236485 -12.375212 2.5879522 -2.039718 -37.673872 -19.236485 0 1353400 -19.237511 -19.237511 -1.8853702 -2.9141931 0.54624252 -3.2881602 -19.237511 0 1353500 -19.237518 -19.237518 0.0099874546 -0.0032893094 0.0075339251 0.025717748 -19.237518 0 1353600 -19.237518 -19.237518 0.053190986 0.089392602 0.12212942 -0.051949063 -19.237518 0 1353700 -19.237518 -19.237518 -0.0069478555 -0.0014915388 -0.011211373 -0.0081406543 -19.237518 0 1353800 -19.237518 -19.237518 0.0031810157 0.0016061495 0.0046903012 0.0032465963 -19.237518 0 1353900 -19.237518 -19.237518 -0.0057995048 -0.0042658833 -0.0078492916 -0.0052833396 -19.237518 0 1354000 -19.237518 -19.237518 0.00010437508 0.00019597759 3.7224574e-05 7.9923086e-05 -19.237518 0 1354013 -19.237518 -19.237518 -1.0592863e-06 5.2048403e-07 7.4870917e-07 -4.4470521e-06 -19.237518 0 Loop time of 4.57682 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2364849436 -19.2375181733 -19.2375181733 Force two-norm initial, final = 0.161816 2.42475e-07 Force max component initial, final = 0.158647 5.55102e-08 Final line search alpha, max atom move = 0.5 2.77551e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3924 | 4.3924 | 4.3924 | 0.0 | 95.97 Neigh | 0.043673 | 0.043673 | 0.043673 | 0.0 | 0.95 Comm | 0.037229 | 0.037229 | 0.037229 | 0.0 | 0.81 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.02 Other | | 0.1025 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354013 -19.248138 -19.248138 -12.656053 2.3086346 -1.8392833 -38.43751 -19.248138 0 1354100 -19.249239 -19.249239 -1.3086555 0.4809575 -2.7946153 -1.6123087 -19.249239 0 1354200 -19.249248 -19.249248 0.013953456 0.19441836 0.056586656 -0.20914465 -19.249248 0 1354300 -19.249249 -19.249249 0.027510933 0.01955428 0.049430343 0.013548178 -19.249249 0 1354390 -19.249249 -19.249249 -2.8103495e-06 -1.0482239e-05 -2.3681926e-05 2.5733116e-05 -19.249249 0 Loop time of 2.35896 on 1 procs for 377 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2481379646 -19.2492485314 -19.2492485314 Force two-norm initial, final = 0.165004 8.32199e-07 Force max component initial, final = 0.161787 1.91827e-07 Final line search alpha, max atom move = 0.5 9.59134e-08 Iterations, force evaluations = 377 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2413 | 2.2413 | 2.2413 | 0.0 | 95.01 Neigh | 0.044051 | 0.044051 | 0.044051 | 0.0 | 1.87 Comm | 0.020601 | 0.020601 | 0.020601 | 0.0 | 0.87 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.02 Other | | 0.05258 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354390 -19.259657 -19.259657 -12.471966 1.3891167 -1.6641044 -37.140912 -19.259657 0 1354400 -19.26038 -19.26038 -3.153678 8.8599809 9.6485673 -27.969582 -19.26038 0 1354500 -19.260675 -19.260675 0.20915954 0.59769832 -0.25262495 0.28240525 -19.260675 0 1354600 -19.260689 -19.260689 -0.021514689 0.048610346 0.31500855 -0.42816296 -19.260689 0 1354700 -19.260691 -19.260691 -0.037108147 -0.27098637 -0.039343051 0.19900498 -19.260691 0 1354800 -19.260693 -19.260693 -8.8043334e-05 0.0013320455 -0.00058778944 -0.001008386 -19.260693 0 1354900 -19.260693 -19.260693 -0.0045457944 -0.004093909 -0.0031899921 -0.0063534819 -19.260693 0 1355000 -19.260693 -19.260693 0.0055937748 0.0054997399 0.006743525 0.0045380596 -19.260693 0 1355100 -19.260693 -19.260693 -0.0010438195 -0.00071758381 -0.0012500769 -0.0011637976 -19.260693 0 1355200 -19.260693 -19.260693 -3.1131381e-06 3.5058375e-06 4.1052851e-06 -1.6950537e-05 -19.260693 0 1355300 -19.260693 -19.260693 2.9610207e-06 3.0217881e-06 2.0273496e-06 3.8339246e-06 -19.260693 0 1355400 -19.260693 -19.260693 -5.5188872e-09 -5.185905e-09 -4.8027369e-09 -6.5680197e-09 -19.260693 0 1355426 -19.260693 -19.260693 3.0031574e-10 2.7144581e-10 2.2506504e-10 4.0443636e-10 -19.260693 0 Loop time of 6.4041 on 1 procs for 1036 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2596570475 -19.2606933294 -19.2606933294 Force two-norm initial, final = 0.159197 2.76399e-12 Force max component initial, final = 0.156256 1.70164e-12 Final line search alpha, max atom move = 1 1.70164e-12 Iterations, force evaluations = 1036 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1571 | 6.1571 | 6.1571 | 0.0 | 96.14 Neigh | 0.052501 | 0.052501 | 0.052501 | 0.0 | 0.82 Comm | 0.050797 | 0.050797 | 0.050797 | 0.0 | 0.79 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0011644 | 0.0011644 | 0.0011644 | 0.0 | 0.02 Other | | 0.1423 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355426 -19.269672 -19.269672 -10.800396 0.28239269 -1.1491874 -31.534392 -19.269672 0 1355500 -19.2704 -19.2704 -0.6194459 -1.6032553 0.33210204 -0.58718443 -19.2704 0 1355600 -19.270416 -19.270416 0.02271452 0.037688769 -0.068431688 0.098886479 -19.270416 0 1355700 -19.270417 -19.270417 -0.07879568 -0.079363779 -0.074261442 -0.082761818 -19.270417 0 1355800 -19.270417 -19.270417 -0.036954896 -0.0474373 -0.01891654 -0.044510847 -19.270417 0 1355900 -19.270417 -19.270417 0.015877795 0.018082181 0.022994308 0.0065568952 -19.270417 0 1356000 -19.270417 -19.270417 -0.0023133678 -0.0026911272 -0.0011703224 -0.0030786539 -19.270417 0 1356100 -19.270417 -19.270417 0.00017083033 1.2273349e-05 0.0001306359 0.00036958174 -19.270417 0 1356157 -19.270417 -19.270417 1.5800701e-07 1.3827138e-06 -1.4193772e-05 1.3285079e-05 -19.270417 0 Loop time of 4.54479 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2696723611 -19.2704168961 -19.2704168961 Force two-norm initial, final = 0.135016 1.1251e-07 Force max component initial, final = 0.132611 5.96697e-08 Final line search alpha, max atom move = 0.5 2.98349e-08 Iterations, force evaluations = 731 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3624 | 4.3624 | 4.3624 | 0.0 | 95.99 Neigh | 0.045001 | 0.045001 | 0.045001 | 0.0 | 0.99 Comm | 0.036587 | 0.036587 | 0.036587 | 0.0 | 0.81 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.02 Other | | 0.0999 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 50 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356157 -19.276408 -19.276408 -7.016669 -0.70508793 0.10486712 -20.449786 -19.276408 0 1356200 -19.276702 -19.276702 1.3401095 1.7995 1.55205 0.66877866 -19.276702 0 1356300 -19.276714 -19.276714 -0.56139421 -0.33220916 -0.32904967 -1.0229238 -19.276714 0 1356400 -19.276717 -19.276717 -0.05800642 -0.12332995 0.19255483 -0.24324415 -19.276717 0 1356500 -19.276717 -19.276717 -0.044650382 -0.023376321 -0.20824534 0.097670517 -19.276717 0 1356600 -19.276718 -19.276718 -0.02584115 -0.033518605 -0.021554492 -0.022450353 -19.276718 0 1356700 -19.276718 -19.276718 -0.020583582 -0.035461438 -0.028784141 0.0024948339 -19.276718 0 1356800 -19.276718 -19.276718 -0.0120092 -0.016937724 -0.039664925 0.02057505 -19.276718 0 1356900 -19.276718 -19.276718 3.4735707e-06 -0.00068224482 0.00045750006 0.00023516547 -19.276718 0 1357000 -19.276718 -19.276718 -0.00010451517 -0.00019259767 -8.9181519e-05 -3.1766313e-05 -19.276718 0 1357100 -19.276718 -19.276718 1.5292095e-07 -3.7882967e-07 7.9199857e-07 4.5593937e-08 -19.276718 0 1357200 -19.276718 -19.276718 1.405403e-08 5.2708146e-09 1.9403482e-08 1.7487794e-08 -19.276718 0 1357221 -19.276718 -19.276718 5.8807045e-09 8.8131038e-09 2.9929232e-09 5.8360865e-09 -19.276718 0 Loop time of 6.74965 on 1 procs for 1064 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2764078988 -19.2767180051 -19.2767180051 Force two-norm initial, final = 0.087571 5.01737e-11 Force max component initial, final = 0.085966 3.70375e-11 Final line search alpha, max atom move = 1 3.70375e-11 Iterations, force evaluations = 1064 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5209 | 6.5209 | 6.5209 | 0.0 | 96.61 Neigh | 0.02595 | 0.02595 | 0.02595 | 0.0 | 0.38 Comm | 0.051263 | 0.051263 | 0.051263 | 0.0 | 0.76 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0012181 | 0.0012181 | 0.0012181 | 0.0 | 0.02 Other | | 0.15 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357221 -19.278248 -19.278248 -1.8589917 -2.0984898 1.6246603 -5.1031455 -19.278248 0 1357300 -19.278266 -19.278266 0.093027003 0.068500024 0.052693252 0.15788773 -19.278266 0 1357400 -19.278267 -19.278267 -0.050817979 -0.07395113 0.014140219 -0.092643025 -19.278267 0 1357500 -19.278267 -19.278267 -0.033421064 -0.075319093 -0.023207839 -0.0017362618 -19.278267 0 1357600 -19.278267 -19.278267 0.001014374 -0.0099870588 0.0048417177 0.0081884631 -19.278267 0 1357700 -19.278267 -19.278267 0.010479984 0.014545215 0.0055211757 0.011373562 -19.278267 0 1357800 -19.278267 -19.278267 0.0001992805 -0.00085122459 0.0013567369 9.2329188e-05 -19.278267 0 1357900 -19.278267 -19.278267 0.0002648873 0.0014394985 0.0017975356 -0.0024423723 -19.278267 0 1358000 -19.278267 -19.278267 0.00013331998 0.00035254769 -6.1296083e-05 0.00010870835 -19.278267 0 1358100 -19.278267 -19.278267 0.00013286538 -5.011e-05 0.00037614706 7.2559088e-05 -19.278267 0 1358145 -19.278267 -19.278267 -2.840164e-05 -4.7285091e-05 -6.1948965e-05 2.4029135e-05 -19.278267 0 Loop time of 5.74361 on 1 procs for 924 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2782483303 -19.2782671334 -19.2782671334 Force two-norm initial, final = 0.0245251 4.04855e-07 Force max component initial, final = 0.0214476 2.60337e-07 Final line search alpha, max atom move = 1 2.60337e-07 Iterations, force evaluations = 924 1847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5646 | 5.5646 | 5.5646 | 0.0 | 96.88 Neigh | 0.0070484 | 0.0070484 | 0.0070484 | 0.0 | 0.12 Comm | 0.042933 | 0.042933 | 0.042933 | 0.0 | 0.75 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.02 Other | | 0.1278 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358145 -19.274798 -19.274798 3.8126126 -3.4605987 3.2364648 11.661972 -19.274798 0 1358200 -19.27489 -19.27489 -0.24092267 0.20472718 -0.93294364 0.0054484655 -19.27489 0 1358300 -19.274894 -19.274894 0.030471064 -0.033411889 0.065049415 0.059775667 -19.274894 0 1358400 -19.274894 -19.274894 0.03171579 0.03241958 -0.018530014 0.081257805 -19.274894 0 1358500 -19.274894 -19.274894 0.00025375191 0.00021276062 0.00019914616 0.00034934896 -19.274894 0 1358600 -19.274894 -19.274894 2.9538514e-05 3.3052822e-05 1.6452875e-05 3.9109843e-05 -19.274894 0 1358700 -19.274894 -19.274894 6.4402202e-07 3.7010849e-07 -2.8517035e-07 1.8471279e-06 -19.274894 0 1358800 -19.274894 -19.274894 5.3377272e-07 -2.9150757e-07 -5.4565756e-07 2.4384833e-06 -19.274894 0 1358900 -19.274894 -19.274894 4.8544466e-09 4.2619821e-08 -1.9209823e-08 -8.8466577e-09 -19.274894 0 1358904 -19.274894 -19.274894 8.3747014e-10 1.5866541e-09 2.3302775e-09 -1.4045212e-09 -19.274894 0 Loop time of 4.64851 on 1 procs for 759 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2747979334 -19.2748937296 -19.2748937296 Force two-norm initial, final = 0.0537544 1.96883e-11 Force max component initial, final = 0.0490105 9.79364e-12 Final line search alpha, max atom move = 0.5 4.89682e-12 Iterations, force evaluations = 759 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4886 | 4.4886 | 4.4886 | 0.0 | 96.56 Neigh | 0.018566 | 0.018566 | 0.018566 | 0.0 | 0.40 Comm | 0.036198 | 0.036198 | 0.036198 | 0.0 | 0.78 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.02 Other | | 0.1041 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358904 -19.26726 -19.26726 8.7466234 -4.3441927 4.5928841 25.991179 -19.26726 0 1359000 -19.267692 -19.267692 0.29487332 0.34141724 -0.50661204 1.0498148 -19.267692 0 1359100 -19.267699 -19.267699 0.15575073 0.46119481 0.18579353 -0.17973616 -19.267699 0 1359200 -19.267703 -19.267703 0.20300585 0.17285962 0.13230787 0.30385004 -19.267703 0 1359300 -19.267705 -19.267705 -0.086682671 -0.20997632 0.068370351 -0.11844204 -19.267705 0 1359400 -19.267705 -19.267705 -0.0037963713 0.0033180032 -0.0044019077 -0.010305209 -19.267705 0 1359500 -19.267705 -19.267705 0.0095022595 0.014534318 0.001331123 0.012641337 -19.267705 0 1359600 -19.267705 -19.267705 -0.00020069181 -0.00040581551 -0.00019069717 -5.5627592e-06 -19.267705 0 1359700 -19.267705 -19.267705 -0.00058094755 -0.00057816536 -5.1440628e-05 -0.0011132367 -19.267705 0 1359800 -19.267705 -19.267705 -7.8286877e-08 8.9018638e-09 6.7891501e-07 -9.226775e-07 -19.267705 0 1359900 -19.267705 -19.267705 -3.2109014e-09 2.1351153e-08 3.1872484e-09 -3.4171106e-08 -19.267705 0 1359961 -19.267705 -19.267705 1.7285001e-11 9.2048458e-11 -2.2132643e-10 1.8113297e-10 -19.267705 0 Loop time of 6.51178 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2672604791 -19.2677045943 -19.2677045943 Force two-norm initial, final = 0.11438 2.87692e-12 Force max component initial, final = 0.109243 9.30408e-13 Final line search alpha, max atom move = 1 9.30408e-13 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2843 | 6.2843 | 6.2843 | 0.0 | 96.51 Neigh | 0.028886 | 0.028886 | 0.028886 | 0.0 | 0.44 Comm | 0.050819 | 0.050819 | 0.050819 | 0.0 | 0.78 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0012169 | 0.0012169 | 0.0012169 | 0.0 | 0.02 Other | | 0.1464 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359961 -19.257581 -19.257581 11.977859 -4.4148032 5.0736113 35.274768 -19.257581 0 1360000 -19.258301 -19.258301 -4.5034551 0.75151429 -3.5365753 -10.725304 -19.258301 0 1360100 -19.258336 -19.258336 0.26714997 0.18475326 0.01797995 0.59871669 -19.258336 0 1360200 -19.258349 -19.258349 -0.013767067 -0.010988675 0.054863622 -0.085176148 -19.258349 0 1360300 -19.258349 -19.258349 -0.002506095 0.015277188 0.03962754 -0.062423012 -19.258349 0 1360400 -19.258349 -19.258349 -0.0018567972 0.00019928807 0.0014953867 -0.0072650665 -19.258349 0 1360500 -19.258349 -19.258349 0.00046713004 -7.6705998e-05 -0.00011389728 0.0015919934 -19.258349 0 1360600 -19.258349 -19.258349 -0.00036662753 9.1936549e-05 -7.7156551e-05 -0.0011146626 -19.258349 0 1360700 -19.258349 -19.258349 -3.3848204e-05 -6.9747365e-05 0.00041935648 -0.00045115372 -19.258349 0 1360762 -19.258349 -19.258349 0.0004369318 0.00044026167 0.00038280455 0.00048772917 -19.258349 0 Loop time of 5.07473 on 1 procs for 801 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2575809543 -19.2583491301 -19.2583491301 Force two-norm initial, final = 0.153555 3.20042e-06 Force max component initial, final = 0.148301 2.05035e-06 Final line search alpha, max atom move = 1 2.05035e-06 Iterations, force evaluations = 801 1599 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8875 | 4.8875 | 4.8875 | 0.0 | 96.31 Neigh | 0.03139 | 0.03139 | 0.03139 | 0.0 | 0.62 Comm | 0.040428 | 0.040428 | 0.040428 | 0.0 | 0.80 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.00 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.02 Other | | 0.1143 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360762 -19.247437 -19.247437 12.744981 -5.0667226 5.0208875 38.280779 -19.247437 0 1360800 -19.248282 -19.248282 0.32423797 -0.22859631 0.70101903 0.5002912 -19.248282 0 1360900 -19.248325 -19.248325 -0.044052348 0.091247177 -0.15439829 -0.06900593 -19.248325 0 1361000 -19.248328 -19.248328 0.053839962 -0.0034608315 0.040455702 0.12452502 -19.248328 0 1361100 -19.248328 -19.248328 -0.014674833 -0.01235231 -0.021799397 -0.009872791 -19.248328 0 1361200 -19.248328 -19.248328 0.015848765 0.019371195 0.0060803808 0.022094718 -19.248328 0 1361300 -19.248328 -19.248328 -0.0063611442 0.00036864385 -0.016875761 -0.0025763158 -19.248328 0 1361400 -19.248328 -19.248328 -0.0072366729 -0.0096559163 -0.0062647134 -0.0057893891 -19.248328 0 1361500 -19.248328 -19.248328 -0.0035683782 -0.0023349727 -0.0055424001 -0.0028277617 -19.248328 0 1361507 -19.248328 -19.248328 -0.0022654494 -0.0033753465 -0.0011409419 -0.0022800599 -19.248328 0 Loop time of 4.6252 on 1 procs for 745 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2474368843 -19.2483281554 -19.2483281554 Force two-norm initial, final = 0.166561 1.78463e-05 Force max component initial, final = 0.160994 1.42028e-05 Final line search alpha, max atom move = 1 1.42028e-05 Iterations, force evaluations = 745 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4459 | 4.4459 | 4.4459 | 0.0 | 96.12 Neigh | 0.037071 | 0.037071 | 0.037071 | 0.0 | 0.80 Comm | 0.037186 | 0.037186 | 0.037186 | 0.0 | 0.80 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.02 Other | | 0.104 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361507 -19.23786 -19.23786 12.701918 -4.4881409 4.6152376 37.978658 -19.23786 0 1361600 -19.238686 -19.238686 0.52396699 0.096737407 1.1092346 0.36592892 -19.238686 0 1361700 -19.238697 -19.238697 -0.2961661 -0.0058476469 -0.17257249 -0.71007817 -19.238697 0 1361800 -19.238706 -19.238706 -0.10793961 -0.19582807 -0.0014392751 -0.12655149 -19.238706 0 1361900 -19.238707 -19.238707 -0.07596955 -0.07067122 -0.045812152 -0.11142528 -19.238707 0 1362000 -19.238707 -19.238707 -0.0039043826 -0.0024718267 -0.0046002969 -0.0046410242 -19.238707 0 1362100 -19.238707 -19.238707 -0.00026328619 -4.4111421e-05 -0.00026693019 -0.00047881695 -19.238707 0 1362158 -19.238707 -19.238707 -6.323582e-05 -8.2537891e-05 -7.427486e-05 -3.2894708e-05 -19.238707 0 Loop time of 4.0835 on 1 procs for 651 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2378599365 -19.238706536 -19.238706536 Force two-norm initial, final = 0.164714 4.89167e-07 Force max component initial, final = 0.159785 3.47428e-07 Final line search alpha, max atom move = 1 3.47428e-07 Iterations, force evaluations = 651 1301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9173 | 3.9173 | 3.9173 | 0.0 | 95.93 Neigh | 0.040374 | 0.040374 | 0.040374 | 0.0 | 0.99 Comm | 0.033386 | 0.033386 | 0.033386 | 0.0 | 0.82 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.02 Other | | 0.09149 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 43 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362158 -19.229408 -19.229408 11.282979 -4.160137 3.9930814 34.015993 -19.229408 0 1362200 -19.230056 -19.230056 0.63409815 -0.10254849 0.19213268 1.8127103 -19.230056 0 1362300 -19.230094 -19.230094 0.0016656196 -0.0081131028 0.0044207535 0.0086892083 -19.230094 0 1362400 -19.230094 -19.230094 -0.045895317 -0.022812792 -0.026792684 -0.088080474 -19.230094 0 1362500 -19.230094 -19.230094 -0.0022215285 0.0014820499 -0.0011919216 -0.0069547139 -19.230094 0 1362600 -19.230094 -19.230094 -0.00076970245 -0.0081560047 0.0019986777 0.0038482196 -19.230094 0 1362700 -19.230094 -19.230094 0.0026384854 0.0033788122 0.006549314 -0.0020126699 -19.230094 0 1362800 -19.230094 -19.230094 -0.0031416113 -0.0038453938 -0.0039107098 -0.0016687302 -19.230094 0 1362900 -19.230094 -19.230094 0.0044729384 -0.001536535 0.0097153441 0.0052400061 -19.230094 0 1363000 -19.230094 -19.230094 -4.932812e-05 -5.7498783e-05 -4.5935332e-05 -4.4550246e-05 -19.230094 0 1363100 -19.230094 -19.230094 3.6722058e-07 5.0493076e-07 1.5265016e-07 4.4408083e-07 -19.230094 0 1363138 -19.230094 -19.230094 1.8017194e-10 -6.6555457e-08 1.2774545e-07 -6.0649473e-08 -19.230094 0 Loop time of 6.17726 on 1 procs for 980 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2294084879 -19.2300944755 -19.2300944755 Force two-norm initial, final = 0.147579 6.77113e-10 Force max component initial, final = 0.143169 5.37831e-10 Final line search alpha, max atom move = 1 5.37831e-10 Iterations, force evaluations = 980 1957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9625 | 5.9625 | 5.9625 | 0.0 | 96.52 Neigh | 0.028449 | 0.028449 | 0.028449 | 0.0 | 0.46 Comm | 0.047197 | 0.047197 | 0.047197 | 0.0 | 0.76 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 0.02 Other | | 0.1378 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363138 -19.222317 -19.222317 9.6167144 -3.408314 3.2740987 28.984359 -19.222317 0 1363200 -19.222792 -19.222792 -0.19325121 0.38404523 -0.3176657 -0.64613315 -19.222792 0 1363300 -19.222815 -19.222815 0.031728784 0.17641493 0.10264783 -0.18387641 -19.222815 0 1363400 -19.222815 -19.222815 0.02883369 0.082926611 0.088928413 -0.085353953 -19.222815 0 1363500 -19.222816 -19.222816 0.015067287 0.029721532 0.091899581 -0.076419253 -19.222816 0 1363600 -19.222816 -19.222816 0.0038982304 0.0032649841 -0.0095878825 0.01801759 -19.222816 0 1363700 -19.222816 -19.222816 0.0010415583 0.00025647589 0.0017802805 0.0010879184 -19.222816 0 1363800 -19.222816 -19.222816 0.0018138289 -0.0015285024 0.0018107854 0.0051592036 -19.222816 0 1363863 -19.222816 -19.222816 0.00021211208 0.00032180807 -2.544056e-05 0.00033996874 -19.222816 0 Loop time of 4.53829 on 1 procs for 725 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2223173836 -19.2228158318 -19.2228158318 Force two-norm initial, final = 0.125623 2.37958e-06 Force max component initial, final = 0.122035 1.43137e-06 Final line search alpha, max atom move = 1 1.43137e-06 Iterations, force evaluations = 725 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3678 | 4.3678 | 4.3678 | 0.0 | 96.24 Neigh | 0.032931 | 0.032931 | 0.032931 | 0.0 | 0.73 Comm | 0.035571 | 0.035571 | 0.035571 | 0.0 | 0.78 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.02 Other | | 0.101 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363863 -19.216695 -19.216695 7.5835729 -2.9018217 2.5458966 23.106644 -19.216695 0 1363900 -19.21699 -19.21699 0.40434914 -1.5651742 2.628208 0.15001356 -19.21699 0 1364000 -19.217015 -19.217015 0.0054364292 0.034355582 0.021828554 -0.039874848 -19.217015 0 1364100 -19.217015 -19.217015 0.0071874633 0.034915146 -0.0043779292 -0.0089748271 -19.217015 0 1364200 -19.217015 -19.217015 -0.00038829507 -0.0013655646 -0.00050223427 0.00070291366 -19.217015 0 1364300 -19.217015 -19.217015 -0.0001176233 -0.00021114071 -0.0002481997 0.0001064705 -19.217015 0 1364400 -19.217015 -19.217015 -1.0545841e-05 -2.3738589e-05 -1.3177421e-06 -6.5811933e-06 -19.217015 0 1364500 -19.217015 -19.217015 -8.1083693e-06 5.5759601e-06 -2.6186307e-05 -3.714761e-06 -19.217015 0 1364569 -19.217015 -19.217015 -1.1336707e-08 -1.1329729e-08 -1.4208486e-08 -8.4719053e-09 -19.217015 0 Loop time of 4.35216 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2166953392 -19.2170150099 -19.2170150099 Force two-norm initial, final = 0.10022 2.33964e-09 Force max component initial, final = 0.0973182 5.66295e-10 Final line search alpha, max atom move = 0.5 2.83148e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1967 | 4.1967 | 4.1967 | 0.0 | 96.43 Neigh | 0.023914 | 0.023914 | 0.023914 | 0.0 | 0.55 Comm | 0.03391 | 0.03391 | 0.03391 | 0.0 | 0.78 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.00 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.02 Other | | 0.09672 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364569 -19.212564 -19.212564 5.6681522 -2.0557851 1.9152222 17.14502 -19.212564 0 1364600 -19.212726 -19.212726 0.2166235 0.26332312 0.10196016 0.28458721 -19.212726 0 1364700 -19.21274 -19.21274 -0.11520858 0.50864791 -0.010371158 -0.84390248 -19.21274 0 1364800 -19.212741 -19.212741 -0.045240928 -0.051118397 -0.061503992 -0.023100394 -19.212741 0 1364900 -19.212741 -19.212741 0.00033096933 0.00029430317 0.000313812 0.00038479281 -19.212741 0 1364933 -19.212741 -19.212741 0.0010612429 -0.00084176129 0.001819028 0.002206462 -19.212741 0 Loop time of 2.3089 on 1 procs for 364 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2125637397 -19.2127411504 -19.2127411504 Force two-norm initial, final = 0.0743105 1.25935e-05 Force max component initial, final = 0.072228 9.29527e-06 Final line search alpha, max atom move = 1 9.29527e-06 Iterations, force evaluations = 364 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2212 | 2.2212 | 2.2212 | 0.0 | 96.20 Neigh | 0.016846 | 0.016846 | 0.016846 | 0.0 | 0.73 Comm | 0.018388 | 0.018388 | 0.018388 | 0.0 | 0.80 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.02 Other | | 0.05199 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364933 -19.209946 -19.209946 3.4826864 -1.4622255 1.132434 10.777851 -19.209946 0 1365000 -19.210016 -19.210016 0.011313007 0.24161289 -0.65271349 0.44503961 -19.210016 0 1365100 -19.210017 -19.210017 -0.00011431951 0.0082057351 0.010179704 -0.018728398 -19.210017 0 1365200 -19.210017 -19.210017 1.9473751e-05 0.00031126378 -0.00034727657 9.4434046e-05 -19.210017 0 1365294 -19.210017 -19.210017 8.6754026e-07 2.314556e-06 2.40185e-07 4.7879812e-08 -19.210017 0 Loop time of 2.24073 on 1 procs for 361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2099457616 -19.2100171817 -19.2100171817 Force two-norm initial, final = 0.046786 1.62994e-07 Force max component initial, final = 0.0454136 4.48274e-08 Final line search alpha, max atom move = 0.5 2.24137e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1541 | 2.1541 | 2.1541 | 0.0 | 96.13 Neigh | 0.017961 | 0.017961 | 0.017961 | 0.0 | 0.80 Comm | 0.018102 | 0.018102 | 0.018102 | 0.0 | 0.81 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.02 Other | | 0.05012 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365294 -19.208819 -19.208819 1.5969643 -0.51405034 0.58129136 4.7236518 -19.208819 0 1365300 -19.208829 -19.208829 -0.38855512 0.10613711 0.55950884 -1.8313113 -19.208829 0 1365400 -19.208833 -19.208833 0.026270248 0.020160762 0.028531309 0.030118672 -19.208833 0 1365500 -19.208833 -19.208833 -0.0011352403 -0.0027090322 0.0063278839 -0.0070245725 -19.208833 0 1365600 -19.208833 -19.208833 4.4393494e-05 -0.0010987939 0.0014754256 -0.00024345128 -19.208833 0 1365700 -19.208833 -19.208833 3.4108969e-06 4.12829e-06 2.811048e-06 3.2933528e-06 -19.208833 0 1365721 -19.208833 -19.208833 1.0783792e-06 2.9967617e-06 -2.5142946e-06 2.7526704e-06 -19.208833 0 Loop time of 2.69249 on 1 procs for 427 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2088193428 -19.2088331698 -19.2088331698 Force two-norm initial, final = 0.0204782 4.97952e-08 Force max component initial, final = 0.0199061 1.26295e-08 Final line search alpha, max atom move = 0.5 6.31475e-09 Iterations, force evaluations = 427 853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6035 | 2.6035 | 2.6035 | 0.0 | 96.69 Neigh | 0.0068338 | 0.0068338 | 0.0068338 | 0.0 | 0.25 Comm | 0.02064 | 0.02064 | 0.02064 | 0.0 | 0.77 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.00 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.02 Other | | 0.06093 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365721 -19.209177 -19.209177 -0.53667912 0.031154063 -0.17539352 -1.4657979 -19.209177 0 1365800 -19.209178 -19.209178 0.0111875 0.013917167 0.011681465 0.0079638692 -19.209178 0 1365900 -19.209178 -19.209178 -0.0034345278 -0.0047957074 -0.0038632026 -0.0016446734 -19.209178 0 1366000 -19.209178 -19.209178 0.0016072274 0.0033951736 0.00097365763 0.000452851 -19.209178 0 1366100 -19.209178 -19.209178 1.6643685e-05 4.142213e-05 -9.181457e-06 1.7690382e-05 -19.209178 0 1366200 -19.209178 -19.209178 -1.8826663e-06 2.2304599e-05 -2.0773406e-05 -7.1791913e-06 -19.209178 0 1366300 -19.209178 -19.209178 1.1867369e-06 1.1786898e-05 -7.1344912e-06 -1.0921958e-06 -19.209178 0 1366400 -19.209178 -19.209178 8.9950872e-07 4.9759718e-06 -1.219343e-06 -1.0581026e-06 -19.209178 0 1366500 -19.209178 -19.209178 -2.8096046e-07 -6.7539975e-07 4.6595596e-07 -6.3343761e-07 -19.209178 0 1366534 -19.209178 -19.209178 -1.9653168e-08 -5.0094783e-09 5.6816698e-09 -5.9631694e-08 -19.209178 0 Loop time of 5.04658 on 1 procs for 813 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2091765903 -19.2091777594 -19.2091777594 Force two-norm initial, final = 0.00629991 2.80252e-10 Force max component initial, final = 0.0061774 2.51309e-10 Final line search alpha, max atom move = 1 2.51309e-10 Iterations, force evaluations = 813 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8909 | 4.8909 | 4.8909 | 0.0 | 96.91 Neigh | 0.002229 | 0.002229 | 0.002229 | 0.0 | 0.04 Comm | 0.038184 | 0.038184 | 0.038184 | 0.0 | 0.76 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.02 Other | | 0.1142 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366534 -19.21103 -19.21103 -2.4376676 1.0192604 -1.0423514 -7.2899118 -19.21103 0 1366600 -19.211062 -19.211062 -0.041727933 -0.26410809 -0.0055301169 0.14445441 -19.211062 0 1366700 -19.211063 -19.211063 0.064349673 0.12130684 0.1576777 -0.085935521 -19.211063 0 1366800 -19.211063 -19.211063 0.002503406 0.062868207 -0.059262038 0.0039040487 -19.211063 0 1366900 -19.211063 -19.211063 -0.00049349961 -0.00025250152 -0.00014328961 -0.0010847077 -19.211063 0 1366924 -19.211063 -19.211063 -0.00082869163 -0.00039251439 -0.0016307284 -0.00046283208 -19.211063 0 Loop time of 2.46659 on 1 procs for 390 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2110296515 -19.2110629292 -19.2110629292 Force two-norm initial, final = 0.0317818 8.34957e-06 Force max component initial, final = 0.0307218 6.87183e-06 Final line search alpha, max atom move = 1 6.87183e-06 Iterations, force evaluations = 390 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3841 | 2.3841 | 2.3841 | 0.0 | 96.66 Neigh | 0.0066781 | 0.0066781 | 0.0066781 | 0.0 | 0.27 Comm | 0.019418 | 0.019418 | 0.019418 | 0.0 | 0.79 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.02 Other | | 0.05588 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366924 -19.214379 -19.214379 -4.1311481 1.696497 -1.3484546 -12.741487 -19.214379 0 1367000 -19.214479 -19.214479 0.053062389 -0.47555787 0.31346668 0.32127835 -19.214479 0 1367100 -19.214483 -19.214483 -0.16693333 -0.077310953 -0.19591887 -0.22757016 -19.214483 0 1367200 -19.214485 -19.214485 -0.16544118 -0.16238191 -0.1904876 -0.14345404 -19.214485 0 1367300 -19.214486 -19.214486 0.03896137 0.050140836 0.024146074 0.042597201 -19.214486 0 1367400 -19.214486 -19.214486 0.070886518 0.12941388 0.053240375 0.030005305 -19.214486 0 1367500 -19.214486 -19.214486 0.038584673 0.067764768 -0.020611811 0.068601062 -19.214486 0 1367600 -19.214487 -19.214487 0.015351042 0.028421144 0.014641662 0.0029903211 -19.214487 0 1367700 -19.214487 -19.214487 0.0003813383 0.00040067597 -6.8116235e-05 0.00081145517 -19.214487 0 1367800 -19.214487 -19.214487 3.2411123e-05 1.1339015e-05 5.3954073e-05 3.194028e-05 -19.214487 0 1367900 -19.214487 -19.214487 7.0299585e-06 1.2454302e-05 9.5865481e-07 7.6769184e-06 -19.214487 0 1367981 -19.214487 -19.214487 3.3885302e-09 -4.5495732e-08 5.838254e-08 -2.721217e-09 -19.214487 0 Loop time of 6.61772 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2143788635 -19.2144866066 -19.2144866066 Force two-norm initial, final = 0.0552938 4.92985e-09 Force max component initial, final = 0.0536915 9.99957e-10 Final line search alpha, max atom move = 0.5 4.99979e-10 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3991 | 6.3991 | 6.3991 | 0.0 | 96.70 Neigh | 0.019468 | 0.019468 | 0.019468 | 0.0 | 0.29 Comm | 0.050277 | 0.050277 | 0.050277 | 0.0 | 0.76 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.00 Modify | 0.0011685 | 0.0011685 | 0.0011685 | 0.0 | 0.02 Other | | 0.1475 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367981 -19.219226 -19.219226 -5.9401434 2.2426439 -1.9405597 -18.122514 -19.219226 0 1368000 -19.219418 -19.219418 -2.3936473 -3.5187556 -0.68470225 -2.9774842 -19.219418 0 1368100 -19.219443 -19.219443 0.061954774 0.19187742 -0.015667265 0.0096541704 -19.219443 0 1368200 -19.219444 -19.219444 -0.087147078 -0.04817593 -0.076870716 -0.13639459 -19.219444 0 1368300 -19.219445 -19.219445 -0.030109117 0.065211684 -0.27034949 0.11481046 -19.219445 0 1368400 -19.219447 -19.219447 0.046031925 -0.077383333 0.13557177 0.079907333 -19.219447 0 1368478 -19.219447 -19.219447 0.0018722844 0.0019760712 0.0017225177 0.0019182643 -19.219447 0 Loop time of 3.10307 on 1 procs for 497 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2192264677 -19.2194468403 -19.2194468403 Force two-norm initial, final = 0.0785637 1.57659e-05 Force max component initial, final = 0.0763547 8.32361e-06 Final line search alpha, max atom move = 1 8.32361e-06 Iterations, force evaluations = 497 993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9808 | 2.9808 | 2.9808 | 0.0 | 96.06 Neigh | 0.027877 | 0.027877 | 0.027877 | 0.0 | 0.90 Comm | 0.024624 | 0.024624 | 0.024624 | 0.0 | 0.79 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.00 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.02 Other | | 0.0691 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368478 -19.225554 -19.225554 -7.6069602 2.6486766 -2.4577554 -23.011802 -19.225554 0 1368500 -19.225882 -19.225882 -0.74614978 -0.72916829 -1.6134647 0.10418368 -19.225882 0 1368600 -19.225915 -19.225915 0.50987842 0.1814192 1.1336379 0.2145782 -19.225915 0 1368700 -19.225919 -19.225919 0.038549312 -0.11962173 -0.0083227981 0.24359246 -19.225919 0 1368800 -19.225919 -19.225919 -0.16071332 0.021405936 -0.22652658 -0.27701931 -19.225919 0 1368900 -19.22592 -19.22592 0.027832011 0.013061426 0.055628984 0.014805625 -19.22592 0 1369000 -19.22592 -19.22592 -0.0089559699 0.0026338109 -0.0042346767 -0.025267044 -19.22592 0 1369100 -19.22592 -19.22592 -0.0013594421 0.0014735181 -0.0094092648 0.0038574203 -19.22592 0 1369200 -19.22592 -19.22592 0.0071848586 0.025484042 0.0059168718 -0.0098463377 -19.22592 0 1369300 -19.22592 -19.22592 -0.0027201317 -0.0044810001 -0.0012452433 -0.0024341517 -19.22592 0 1369400 -19.22592 -19.22592 2.47644e-07 5.8256982e-05 -0.00040858952 0.00035107547 -19.22592 0 1369500 -19.22592 -19.22592 -3.1548935e-06 -1.1197006e-06 -1.7132413e-06 -6.6317384e-06 -19.22592 0 1369534 -19.22592 -19.22592 -1.73497e-09 7.8126464e-09 -5.583651e-08 4.2818953e-08 -19.22592 0 Loop time of 6.5939 on 1 procs for 1056 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.22555429 -19.2259202341 -19.2259202341 Force two-norm initial, final = 0.0996703 5.79584e-09 Force max component initial, final = 0.0969332 1.10894e-09 Final line search alpha, max atom move = 1 1.10894e-09 Iterations, force evaluations = 1056 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.352 | 6.352 | 6.352 | 0.0 | 96.33 Neigh | 0.042347 | 0.042347 | 0.042347 | 0.0 | 0.64 Comm | 0.051609 | 0.051609 | 0.051609 | 0.0 | 0.78 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0011945 | 0.0011945 | 0.0011945 | 0.0 | 0.02 Other | | 0.1465 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369534 -19.233299 -19.233299 -8.8882127 3.4608879 -2.8001578 -27.325368 -19.233299 0 1369600 -19.233814 -19.233814 0.13679516 0.17588232 0.20529382 0.029209356 -19.233814 0 1369700 -19.233828 -19.233828 0.022659582 0.010315363 0.0089631587 0.048700224 -19.233828 0 1369800 -19.233828 -19.233828 0.0012138814 0.0077692374 -0.0092324944 0.0051049013 -19.233828 0 1369900 -19.233828 -19.233828 -0.00086508866 -0.00089462579 9.7260333e-05 -0.0017979005 -19.233828 0 1370000 -19.233828 -19.233828 0.00047768731 0.0015516651 0.0033651697 -0.0034837729 -19.233828 0 1370100 -19.233828 -19.233828 0.00014593449 0.00035205498 0.000292372 -0.00020662352 -19.233828 0 1370200 -19.233828 -19.233828 1.5653689e-05 2.9075219e-05 1.48012e-05 3.0846483e-06 -19.233828 0 1370240 -19.233828 -19.233828 3.1876544e-09 3.8745037e-08 -1.7792087e-08 -1.1389986e-08 -19.233828 0 Loop time of 4.46336 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2332991348 -19.2338278404 -19.2338278404 Force two-norm initial, final = 0.11846 2.31448e-08 Force max component initial, final = 0.115071 5.10367e-09 Final line search alpha, max atom move = 0.5 2.55183e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2834 | 4.2834 | 4.2834 | 0.0 | 95.97 Neigh | 0.043113 | 0.043113 | 0.043113 | 0.0 | 0.97 Comm | 0.036207 | 0.036207 | 0.036207 | 0.0 | 0.81 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.02 Other | | 0.09968 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 47 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370240 -19.242262 -19.242262 -10.239384 3.7338569 -3.4996072 -30.952401 -19.242262 0 1370300 -19.242913 -19.242913 0.52634246 0.35371176 -0.97564328 2.2009589 -19.242913 0 1370400 -19.242937 -19.242937 0.079576783 0.019008506 -0.24799515 0.46771699 -19.242937 0 1370500 -19.242944 -19.242944 -0.080690991 -0.35200365 -0.15520303 0.26513371 -19.242944 0 1370600 -19.242948 -19.242948 0.048821167 0.078368084 0.014670146 0.053425272 -19.242948 0 1370700 -19.242949 -19.242949 0.017103974 0.026806566 0.001083644 0.023421712 -19.242949 0 1370800 -19.242949 -19.242949 0.029692091 -0.037602204 0.084741787 0.041936689 -19.242949 0 1370900 -19.242949 -19.242949 0.0055702821 0.0074483718 0.0079546032 0.0013078712 -19.242949 0 1371000 -19.242949 -19.242949 -0.00024480109 -0.0018974804 -0.00035582535 0.0015189025 -19.242949 0 1371100 -19.242949 -19.242949 6.7824831e-05 -0.00092501721 4.2829597e-05 0.0010856621 -19.242949 0 1371200 -19.242949 -19.242949 0.00090436337 -0.0023975741 0.0036616552 0.001449009 -19.242949 0 1371300 -19.242949 -19.242949 -0.00031922388 -0.0041491956 0.0022060051 0.0009855188 -19.242949 0 1371355 -19.242949 -19.242949 6.8756543e-05 -8.1002459e-05 0.00032648744 -3.9215348e-05 -19.242949 0 Loop time of 6.9331 on 1 procs for 1115 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2422616967 -19.2429493363 -19.2429493363 Force two-norm initial, final = 0.134206 1.46789e-06 Force max component initial, final = 0.130302 1.37399e-06 Final line search alpha, max atom move = 1 1.37399e-06 Iterations, force evaluations = 1115 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6602 | 6.6602 | 6.6602 | 0.0 | 96.06 Neigh | 0.05965 | 0.05965 | 0.05965 | 0.0 | 0.86 Comm | 0.056199 | 0.056199 | 0.056199 | 0.0 | 0.81 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.0012541 | 0.0012541 | 0.0012541 | 0.0 | 0.02 Other | | 0.1556 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371355 -19.252056 -19.252056 -11.161997 3.8566019 -4.0607438 -33.281849 -19.252056 0 1371400 -19.252823 -19.252823 0.14500822 0.28999811 0.38504586 -0.2400193 -19.252823 0 1371500 -19.252851 -19.252851 0.0044315083 0.20476075 0.14623209 -0.33769832 -19.252851 0 1371600 -19.252854 -19.252854 0.0034825755 -0.0077221875 -0.010915466 0.02908538 -19.252854 0 1371700 -19.252854 -19.252854 -0.0033977818 0.0034634174 0.025744906 -0.039401668 -19.252854 0 1371800 -19.252854 -19.252854 -0.0034716552 -0.0061665076 -0.0047238551 0.00047539708 -19.252854 0 1371900 -19.252854 -19.252854 -0.00277216 -0.004107496 -0.0043092922 0.00010030829 -19.252854 0 1372000 -19.252854 -19.252854 -0.00052861639 -0.00072220175 -0.00086277966 -8.6776925e-07 -19.252854 0 1372059 -19.252854 -19.252854 5.3737466e-06 -7.8712511e-06 -8.1607812e-06 3.2153272e-05 -19.252854 0 Loop time of 4.44355 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2520555268 -19.252853752 -19.252853752 Force two-norm initial, final = 0.144313 3.24851e-07 Force max component initial, final = 0.140056 1.35314e-07 Final line search alpha, max atom move = 0.5 6.76569e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2701 | 4.2701 | 4.2701 | 0.0 | 96.10 Neigh | 0.03691 | 0.03691 | 0.03691 | 0.0 | 0.83 Comm | 0.035666 | 0.035666 | 0.035666 | 0.0 | 0.80 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.02 Other | | 0.09992 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372059 -19.261966 -19.261966 -10.885615 3.9985109 -4.3060759 -32.349281 -19.261966 0 1372100 -19.262681 -19.262681 -2.7221819 -8.2698767 -0.91570797 1.019039 -19.262681 0 1372200 -19.26273 -19.26273 -0.302158 0.048280697 -0.074001268 -0.88075343 -19.26273 0 1372300 -19.262733 -19.262733 0.37124813 0.27731755 0.40178515 0.43464168 -19.262733 0 1372400 -19.262742 -19.262742 -0.17109902 -0.026169408 0.4777314 -0.96485906 -19.262742 0 1372500 -19.262743 -19.262743 9.8153983e-06 -0.006965488 0.0040124895 0.0029824447 -19.262743 0 1372600 -19.262743 -19.262743 -0.01209414 -0.019186722 -0.015090258 -0.0020054389 -19.262743 0 1372647 -19.262743 -19.262743 -0.000386395 -0.00054020983 -0.00023994349 -0.00037903168 -19.262743 0 Loop time of 3.66494 on 1 procs for 588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.261965939 -19.2627426735 -19.2627426735 Force two-norm initial, final = 0.14062 3.22099e-06 Force max component initial, final = 0.136078 2.27122e-06 Final line search alpha, max atom move = 1 2.27122e-06 Iterations, force evaluations = 588 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5067 | 3.5067 | 3.5067 | 0.0 | 95.68 Neigh | 0.044728 | 0.044728 | 0.044728 | 0.0 | 1.22 Comm | 0.030999 | 0.030999 | 0.030999 | 0.0 | 0.85 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.02 Other | | 0.0818 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43522 ave 43522 max 43522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43522 Ave neighs/atom = 375.19 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372647 -19.270756 -19.270756 -9.5378872 3.7990835 -4.3503235 -28.062422 -19.270756 0 1372700 -19.271325 -19.271325 -0.26455446 -0.34255607 -0.47198897 0.020881678 -19.271325 0 1372800 -19.271342 -19.271342 -0.26393848 0.0012953476 -0.86029799 0.067187194 -19.271342 0 1372900 -19.271344 -19.271344 -0.17932268 -0.41596376 0.0096399498 -0.13164424 -19.271344 0 1373000 -19.271345 -19.271345 0.033295313 -0.82900481 0.73268923 0.19620152 -19.271345 0 1373100 -19.271346 -19.271346 -0.00051781313 0.0021630004 0.0021056999 -0.0058221397 -19.271346 0 1373200 -19.271346 -19.271346 -0.0013118183 -0.0049194251 0.0044440481 -0.0034600779 -19.271346 0 1373300 -19.271346 -19.271346 0.00031114046 0.0012646064 0.0002575977 -0.00058878277 -19.271346 0 1373325 -19.271346 -19.271346 0.00042083042 0.0017419007 -0.00046690323 -1.2506204e-05 -19.271346 0 Loop time of 4.24567 on 1 procs for 678 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2707561091 -19.2713463094 -19.2713463094 Force two-norm initial, final = 0.122514 7.61924e-06 Force max component initial, final = 0.118001 7.3211e-06 Final line search alpha, max atom move = 1 7.3211e-06 Iterations, force evaluations = 678 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0789 | 4.0789 | 4.0789 | 0.0 | 96.07 Neigh | 0.036449 | 0.036449 | 0.036449 | 0.0 | 0.86 Comm | 0.034439 | 0.034439 | 0.034439 | 0.0 | 0.81 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.00 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.02 Other | | 0.09495 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43490 ave 43490 max 43490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43490 Ave neighs/atom = 374.914 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373325 -19.276779 -19.276779 -6.2928237 3.4820396 -3.7345275 -18.625983 -19.276779 0 1373400 -19.277035 -19.277035 -0.49969017 -0.46723152 -0.36199623 -0.66984277 -19.277035 0 1373500 -19.277037 -19.277037 0.09752379 0.13266728 0.086139726 0.073764363 -19.277037 0 1373600 -19.277038 -19.277038 -0.046902293 -0.12346966 0.22113947 -0.2383767 -19.277038 0 1373700 -19.277039 -19.277039 -0.012212113 -0.045172762 -0.011083337 0.019619759 -19.277039 0 1373800 -19.277039 -19.277039 -0.021303862 -0.019235914 -0.030547087 -0.014128585 -19.277039 0 1373900 -19.277039 -19.277039 0.00048907303 0.0013471899 0.0006934283 -0.00057339912 -19.277039 0 1374000 -19.277039 -19.277039 -0.00064394299 -0.00037100562 0.00016529881 -0.0017261221 -19.277039 0 1374100 -19.277039 -19.277039 0.00018337004 1.4563411e-05 0.00021772671 0.00031782 -19.277039 0 1374200 -19.277039 -19.277039 8.1651107e-05 0.00026664755 3.9119395e-05 -6.0813625e-05 -19.277039 0 1374300 -19.277039 -19.277039 -1.3685404e-05 -1.5702116e-05 -8.9310636e-06 -1.6423033e-05 -19.277039 0 1374400 -19.277039 -19.277039 6.3136254e-06 7.5804301e-06 8.0410214e-06 3.3194248e-06 -19.277039 0 1374500 -19.277039 -19.277039 -1.3699416e-07 -9.1215161e-08 -1.6104163e-07 -1.5872568e-07 -19.277039 0 1374600 -19.277039 -19.277039 1.3081008e-09 -2.8795955e-09 7.9500956e-09 -1.1461978e-09 -19.277039 0 1374636 -19.277039 -19.277039 -8.3433555e-11 4.0613557e-11 -6.1827922e-10 3.27365e-10 -19.277039 0 Loop time of 8.28377 on 1 procs for 1311 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2767786 -19.2770387365 -19.2770387365 Force two-norm initial, final = 0.0825677 2.95688e-12 Force max component initial, final = 0.0782962 2.5987e-12 Final line search alpha, max atom move = 1 2.5987e-12 Iterations, force evaluations = 1311 2620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0053 | 8.0053 | 8.0053 | 0.0 | 96.64 Neigh | 0.029705 | 0.029705 | 0.029705 | 0.0 | 0.36 Comm | 0.062827 | 0.062827 | 0.062827 | 0.0 | 0.76 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.00 Modify | 0.0014634 | 0.0014634 | 0.0014634 | 0.0 | 0.02 Other | | 0.1842 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374636 -19.278287 -19.278287 -1.4411586 2.6675477 -2.5843827 -4.4066408 -19.278287 0 1374700 -19.278301 -19.278301 0.069059148 0.38157843 -0.56118111 0.38678012 -19.278301 0 1374800 -19.278302 -19.278302 0.044135594 -0.065484765 0.10167205 0.096219493 -19.278302 0 1374900 -19.278302 -19.278302 0.004991219 0.015286918 0.0019260307 -0.0022392916 -19.278302 0 1375000 -19.278302 -19.278302 0.001595606 0.0020685462 0.0019363119 0.00078195986 -19.278302 0 1375100 -19.278302 -19.278302 -0.0017644885 -0.0055306203 -0.0048947952 0.0051319501 -19.278302 0 1375200 -19.278302 -19.278302 -0.0012220111 -0.0008422076 -0.00062460593 -0.0021992198 -19.278302 0 1375300 -19.278302 -19.278302 0.001976358 0.0021748997 0.0018870776 0.0018670966 -19.278302 0 1375400 -19.278302 -19.278302 -0.00014436589 -6.2825261e-05 -0.00031309058 -5.7181819e-05 -19.278302 0 1375411 -19.278302 -19.278302 -0.00012426574 0.00014850142 -0.00030838874 -0.00021290992 -19.278302 0 Loop time of 4.81858 on 1 procs for 775 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2782873291 -19.2783020323 -19.2783020323 Force two-norm initial, final = 0.0244818 2.17543e-06 Force max component initial, final = 0.0185201 1.2961e-06 Final line search alpha, max atom move = 1 1.2961e-06 Iterations, force evaluations = 775 1547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6692 | 4.6692 | 4.6692 | 0.0 | 96.90 Neigh | 0.0052946 | 0.0052946 | 0.0052946 | 0.0 | 0.11 Comm | 0.036056 | 0.036056 | 0.036056 | 0.0 | 0.75 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.02 Other | | 0.1069 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375411 -19.274428 -19.274428 4.5549672 1.6601917 -0.96669265 12.971402 -19.274428 0 1375500 -19.274541 -19.274541 0.40500887 0.47345018 0.64482613 0.0967503 -19.274541 0 1375600 -19.274541 -19.274541 0.0022369936 -0.010790228 0.021506018 -0.0040048091 -19.274541 0 1375700 -19.274541 -19.274541 -0.0023136074 -0.0024819333 -0.0027172092 -0.0017416797 -19.274541 0 1375800 -19.274541 -19.274541 -0.00021691799 0.011298088 -0.0089309653 -0.0030178762 -19.274541 0 1375900 -19.274541 -19.274541 0.00049832993 -0.0016384121 -0.0044293807 0.0075627826 -19.274541 0 1376000 -19.274541 -19.274541 0.00023658455 -0.0015635966 0.0010451253 0.001228225 -19.274541 0 1376100 -19.274541 -19.274541 -2.3449769e-05 -0.00025817513 0.00019566036 -7.8345441e-06 -19.274541 0 1376117 -19.274541 -19.274541 -7.9186236e-07 -1.4468096e-06 5.4156778e-07 -1.4703452e-06 -19.274541 0 Loop time of 4.41703 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2744275364 -19.2745411177 -19.2745411177 Force two-norm initial, final = 0.0560922 3.77238e-07 Force max component initial, final = 0.0545133 8.30482e-08 Final line search alpha, max atom move = 0.5 4.15241e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.271 | 4.271 | 4.271 | 0.0 | 96.69 Neigh | 0.013024 | 0.013024 | 0.013024 | 0.0 | 0.29 Comm | 0.033392 | 0.033392 | 0.033392 | 0.0 | 0.76 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.02 Other | | 0.0986 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376117 -19.265958 -19.265958 10.161471 0.56491197 0.66709913 29.252402 -19.265958 0 1376200 -19.266496 -19.266496 -0.3733068 0.30101347 -0.039984755 -1.3809491 -19.266496 0 1376300 -19.266505 -19.266505 -0.063907337 -0.055064871 -0.058666805 -0.077990335 -19.266505 0 1376400 -19.266505 -19.266505 0.083136182 0.11890584 0.0662567 0.064246007 -19.266505 0 1376500 -19.266505 -19.266505 0.010233198 0.0038631465 -0.00088379721 0.027720244 -19.266505 0 1376600 -19.266505 -19.266505 0.012527148 0.0037462947 0.013785763 0.020049387 -19.266505 0 1376700 -19.266505 -19.266505 -0.0094168593 -0.0034476442 -0.0070660283 -0.017736905 -19.266505 0 1376800 -19.266505 -19.266505 0.00096989126 -0.000611885 0.0028364718 0.000685087 -19.266505 0 1376837 -19.266505 -19.266505 -8.2594666e-05 0.00046433946 0.00013884854 -0.00085097199 -19.266505 0 Loop time of 4.59714 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2659580076 -19.266504958 -19.266504958 Force two-norm initial, final = 0.125229 4.71291e-06 Force max component initial, final = 0.122952 3.57652e-06 Final line search alpha, max atom move = 1 3.57652e-06 Iterations, force evaluations = 720 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4217 | 4.4217 | 4.4217 | 0.0 | 96.18 Neigh | 0.036239 | 0.036239 | 0.036239 | 0.0 | 0.79 Comm | 0.036044 | 0.036044 | 0.036044 | 0.0 | 0.78 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.02 Other | | 0.1022 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376837 -19.254798 -19.254798 13.66714 -1.3118561 1.7667977 40.546479 -19.254798 0 1376900 -19.25577 -19.25577 -0.94370642 -2.7641655 1.02269 -1.0896437 -19.25577 0 1377000 -19.255798 -19.255798 0.016310084 0.18578918 -0.041238422 -0.095620509 -19.255798 0 1377100 -19.2558 -19.2558 0.032554147 0.10114819 0.033058046 -0.036543793 -19.2558 0 1377200 -19.255801 -19.255801 0.089637797 0.099366238 0.086819571 0.082727581 -19.255801 0 1377300 -19.255802 -19.255802 -0.0089334166 -0.015895884 0.0030670179 -0.013971384 -19.255802 0 1377400 -19.255802 -19.255802 -0.010244173 0.0032188748 -0.003396331 -0.030555064 -19.255802 0 1377500 -19.255802 -19.255802 -0.003284036 -0.016896867 0.0016099159 0.0054348435 -19.255802 0 1377600 -19.255802 -19.255802 -0.00095982959 0.00045967079 -0.002482963 -0.0008561965 -19.255802 0 1377700 -19.255802 -19.255802 -0.00058056182 -0.00087651849 -0.0004010759 -0.00046409109 -19.255802 0 1377800 -19.255802 -19.255802 -2.6242062e-06 -3.4878262e-06 -1.9013932e-06 -2.4833992e-06 -19.255802 0 1377900 -19.255802 -19.255802 2.3667397e-09 2.9863489e-09 1.3155041e-09 2.798366e-09 -19.255802 0 Loop time of 6.71932 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2547982788 -19.2558020785 -19.2558020785 Force two-norm initial, final = 0.173758 1.55595e-10 Force max component initial, final = 0.170472 4.00831e-11 Final line search alpha, max atom move = 0.5 2.00415e-11 Iterations, force evaluations = 1063 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4541 | 6.4541 | 6.4541 | 0.0 | 96.05 Neigh | 0.05992 | 0.05992 | 0.05992 | 0.0 | 0.89 Comm | 0.054108 | 0.054108 | 0.054108 | 0.0 | 0.81 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0011895 | 0.0011895 | 0.0011895 | 0.0 | 0.02 Other | | 0.1498 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377900 -19.242819 -19.242819 15.532416 -1.9510631 2.4131003 46.135211 -19.242819 0 1378000 -19.244059 -19.244059 0.90061753 2.2495661 -2.874269 3.3265555 -19.244059 0 1378100 -19.24407 -19.24407 0.087758967 -0.20888982 -0.099981 0.57214772 -19.24407 0 1378200 -19.24407 -19.24407 -0.039461119 0.0047483267 0.10555711 -0.2286888 -19.24407 0 1378300 -19.24407 -19.24407 -0.0014898209 -0.0038736935 -0.0012389265 0.00064315733 -19.24407 0 1378400 -19.24407 -19.24407 -0.0031514929 0.00010826098 -0.011489648 0.0019269085 -19.24407 0 1378498 -19.24407 -19.24407 -0.0010712391 -0.0026842427 0.0023088454 -0.00283832 -19.24407 0 Loop time of 3.83344 on 1 procs for 598 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2428194412 -19.2440702747 -19.2440702747 Force two-norm initial, final = 0.197834 2.21423e-05 Force max component initial, final = 0.194046 1.19373e-05 Final line search alpha, max atom move = 1 1.19373e-05 Iterations, force evaluations = 598 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6523 | 3.6523 | 3.6523 | 0.0 | 95.27 Neigh | 0.062545 | 0.062545 | 0.062545 | 0.0 | 1.63 Comm | 0.032572 | 0.032572 | 0.032572 | 0.0 | 0.85 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.02 Other | | 0.08522 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378498 -19.23127 -19.23127 15.329887 -2.9086474 2.5615526 46.336757 -19.23127 0 1378500 -19.231342 -19.231342 -0.70147762 1.4623724 1.5339152 -5.1007204 -19.231342 0 1378600 -19.232499 -19.232499 -0.86924044 -1.3381279 -1.9735711 0.70397766 -19.232499 0 1378700 -19.232514 -19.232514 0.080242561 0.0092608755 0.088052244 0.14341456 -19.232514 0 1378800 -19.232514 -19.232514 0.0034408672 -0.016730454 -0.008388936 0.035441992 -19.232514 0 1378900 -19.232514 -19.232514 0.00027919851 0.0020105068 0.00062448976 -0.001797401 -19.232514 0 1379000 -19.232514 -19.232514 -0.010603014 -0.0089595685 -0.012899605 -0.0099498694 -19.232514 0 1379100 -19.232514 -19.232514 0.0016251177 0.001996693 0.0018724409 0.0010062192 -19.232514 0 1379200 -19.232514 -19.232514 -0.00032511042 -0.00065283581 -0.0002353565 -8.7138948e-05 -19.232514 0 1379217 -19.232514 -19.232514 -6.4810344e-05 -9.8450474e-05 -9.3593099e-05 -2.3874603e-06 -19.232514 0 Loop time of 4.59282 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2312701905 -19.232513786 -19.232513786 Force two-norm initial, final = 0.198964 7.06505e-07 Force max component initial, final = 0.194984 4.14518e-07 Final line search alpha, max atom move = 0.5 2.07259e-07 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3955 | 4.3955 | 4.3955 | 0.0 | 95.70 Neigh | 0.055599 | 0.055599 | 0.055599 | 0.0 | 1.21 Comm | 0.037791 | 0.037791 | 0.037791 | 0.0 | 0.82 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.02 Other | | 0.1029 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 60 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379217 -19.237689 -19.237689 -6.3653447 -1.4535089 1.4428787 -19.085404 -19.237689 0 1379300 -19.237933 -19.237933 -0.083676434 0.10583424 -0.37940126 0.022537722 -19.237933 0 1379400 -19.237939 -19.237939 -0.14697013 -0.13506344 -0.54014851 0.23430155 -19.237939 0 1379500 -19.23794 -19.23794 -0.047575032 -0.067573853 0.022795328 -0.097946571 -19.23794 0 1379600 -19.23794 -19.23794 -0.028057026 -0.05026125 -0.02326299 -0.010646838 -19.23794 0 1379700 -19.23794 -19.23794 -0.017173344 -0.0086336757 -0.018045669 -0.024840687 -19.23794 0 1379800 -19.23794 -19.23794 -0.012428118 -0.019504934 -0.011276804 -0.0065026148 -19.23794 0 1379900 -19.23794 -19.23794 -0.0050780725 -0.0019138944 -0.003021308 -0.010299015 -19.23794 0 1380000 -19.23794 -19.23794 0.0023966061 0.0052201757 0.00090182051 0.001067822 -19.23794 0 1380100 -19.23794 -19.23794 0.00011181727 -0.00010001334 0.00012870634 0.00030675881 -19.23794 0 1380200 -19.23794 -19.23794 7.6146411e-06 6.6692642e-06 3.6794528e-05 -2.0619869e-05 -19.23794 0 1380207 -19.23794 -19.23794 -1.0127059e-05 -1.9413248e-05 -8.8932837e-06 -2.0746463e-06 -19.23794 0 Loop time of 6.27642 on 1 procs for 990 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2376890905 -19.2379398714 -19.2379398714 Force two-norm initial, final = 0.0821319 9.065e-08 Force max component initial, final = 0.0803487 8.17114e-08 Final line search alpha, max atom move = 1 8.17114e-08 Iterations, force evaluations = 990 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.054 | 6.054 | 6.054 | 0.0 | 96.46 Neigh | 0.031852 | 0.031852 | 0.031852 | 0.0 | 0.51 Comm | 0.048735 | 0.048735 | 0.048735 | 0.0 | 0.78 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.0011318 | 0.0011318 | 0.0011318 | 0.0 | 0.02 Other | | 0.1405 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380207 -19.226398 -19.226398 14.174566 -3.4534682 3.14425 42.832916 -19.226398 0 1380300 -19.227435 -19.227435 -0.12435314 0.04245558 -0.12239156 -0.29312343 -19.227435 0 1380400 -19.227442 -19.227442 -0.051805662 -0.062994418 -0.17452707 0.082104509 -19.227442 0 1380500 -19.227444 -19.227444 0.0096608008 0.014456582 0.01861704 -0.0040912198 -19.227444 0 1380600 -19.227444 -19.227444 0.00018792756 -0.0012942832 -0.0006575841 0.00251565 -19.227444 0 1380700 -19.227444 -19.227444 0.0010660825 0.00029326068 0.0014576819 0.001447305 -19.227444 0 1380800 -19.227444 -19.227444 1.8212059e-05 -5.8827492e-05 -5.7924685e-05 0.00017138835 -19.227444 0 1380900 -19.227444 -19.227444 1.9253316e-07 -8.6329335e-08 2.0015214e-07 4.6377668e-07 -19.227444 0 1380913 -19.227444 -19.227444 6.0159048e-11 4.5452929e-09 8.3195975e-09 -1.2684413e-08 -19.227444 0 Loop time of 4.4739 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2263984967 -19.2274438999 -19.2274438999 Force two-norm initial, final = 0.184287 1.74134e-09 Force max component initial, final = 0.180284 3.97504e-10 Final line search alpha, max atom move = 0.5 1.98752e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2883 | 4.2883 | 4.2883 | 0.0 | 95.85 Neigh | 0.047702 | 0.047702 | 0.047702 | 0.0 | 1.07 Comm | 0.036579 | 0.036579 | 0.036579 | 0.0 | 0.82 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.02 Other | | 0.1004 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 51 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380913 -19.217312 -19.217312 12.291863 -3.662996 2.7030388 37.835545 -19.217312 0 1381000 -19.218117 -19.218117 -0.88402503 -0.10653246 -0.56499722 -1.9805454 -19.218117 0 1381100 -19.218142 -19.218142 -0.17853093 -0.30291114 -0.081809865 -0.1508718 -19.218142 0 1381200 -19.218143 -19.218143 -0.14943479 -0.14672764 -0.24491383 -0.056662917 -19.218143 0 1381300 -19.218144 -19.218144 -0.0054739153 -0.013949172 -0.0039007589 0.0014281852 -19.218144 0 1381400 -19.218144 -19.218144 -0.00019575551 -6.6461629e-05 4.981044e-05 -0.00057061533 -19.218144 0 1381500 -19.218144 -19.218144 -0.00063356456 -0.0044600739 0.00061388103 0.0019454992 -19.218144 0 1381600 -19.218144 -19.218144 -0.00016202361 0.0011317006 -0.00077957318 -0.00083819822 -19.218144 0 1381700 -19.218144 -19.218144 -1.9465205e-05 -1.8138961e-05 -1.9508205e-05 -2.074845e-05 -19.218144 0 1381800 -19.218144 -19.218144 -2.7347677e-06 -3.9797911e-06 -3.9196104e-06 -3.0490171e-07 -19.218144 0 1381900 -19.218144 -19.218144 -2.317345e-09 -1.4340868e-09 -5.0398184e-09 -4.7812974e-10 -19.218144 0 1381963 -19.218144 -19.218144 1.9684345e-10 4.7671544e-10 -1.3775049e-10 2.5156541e-10 -19.218144 0 Loop time of 6.61295 on 1 procs for 1050 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2173115797 -19.2181438413 -19.2181438413 Force two-norm initial, final = 0.163074 2.67073e-12 Force max component initial, final = 0.159321 2.00834e-12 Final line search alpha, max atom move = 1 2.00834e-12 Iterations, force evaluations = 1050 2099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3686 | 6.3686 | 6.3686 | 0.0 | 96.30 Neigh | 0.044047 | 0.044047 | 0.044047 | 0.0 | 0.67 Comm | 0.0517 | 0.0517 | 0.0517 | 0.0 | 0.78 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.0011933 | 0.0011933 | 0.0011933 | 0.0 | 0.02 Other | | 0.1472 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381963 -19.209658 -19.209658 10.511726 -3.2098685 2.288885 32.456161 -19.209658 0 1382000 -19.210231 -19.210231 0.33182985 -0.60064408 1.5716999 0.02443375 -19.210231 0 1382100 -19.210272 -19.210272 -0.029794736 0.096955919 0.18766007 -0.3740002 -19.210272 0 1382200 -19.210272 -19.210272 -0.014158789 0.015294258 0.050745995 -0.10851662 -19.210272 0 1382300 -19.210272 -19.210272 -0.032402908 -0.018180034 -0.0017428244 -0.077285865 -19.210272 0 1382400 -19.210272 -19.210272 -0.0095259563 0.045693033 -0.00042907704 -0.073841825 -19.210272 0 1382500 -19.210272 -19.210272 0.016130281 0.010820366 0.024691055 0.012879424 -19.210272 0 1382600 -19.210272 -19.210272 0.0083651525 -0.0003125714 0.0044107497 0.020997279 -19.210272 0 1382700 -19.210272 -19.210272 -5.2186872e-06 0.0025267954 0.0093410401 -0.011883492 -19.210272 0 1382800 -19.210272 -19.210272 -0.00018216546 -0.00018684582 0.00048715573 -0.00084680629 -19.210272 0 1382900 -19.210272 -19.210272 -7.2858477e-05 -0.00017657711 0.00018234083 -0.00022433916 -19.210272 0 1383000 -19.210272 -19.210272 -6.1732609e-05 -0.00014671128 5.7496895e-06 -4.4236234e-05 -19.210272 0 1383023 -19.210272 -19.210272 1.0570062e-07 -2.3511185e-06 2.9681272e-06 -2.9990682e-07 -19.210272 0 Loop time of 6.5325 on 1 procs for 1060 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2096581204 -19.2102719498 -19.2102719498 Force two-norm initial, final = 0.139901 1.02217e-07 Force max component initial, final = 0.136724 2.44517e-08 Final line search alpha, max atom move = 0.5 1.22259e-08 Iterations, force evaluations = 1060 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3055 | 6.3055 | 6.3055 | 0.0 | 96.52 Neigh | 0.030595 | 0.030595 | 0.030595 | 0.0 | 0.47 Comm | 0.050208 | 0.050208 | 0.050208 | 0.0 | 0.77 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.00 Modify | 0.001127 | 0.001127 | 0.001127 | 0.0 | 0.02 Other | | 0.1449 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383023 -19.203499 -19.203499 8.5146948 -2.6441931 1.845437 26.34284 -19.203499 0 1383100 -19.203898 -19.203898 -0.30918737 -1.8482951 0.61591388 0.30481911 -19.203898 0 1383200 -19.203905 -19.203905 -0.02495732 -0.016246876 -0.035867427 -0.022757657 -19.203905 0 1383300 -19.203905 -19.203905 0.028833391 0.024410427 0.044459381 0.017630364 -19.203905 0 1383400 -19.203905 -19.203905 -0.00093225139 -0.0017265186 -0.0030003672 0.0019301317 -19.203905 0 1383500 -19.203905 -19.203905 -0.001005739 -0.0053764799 0.0020049571 0.00035430576 -19.203905 0 1383600 -19.203905 -19.203905 -4.2133697e-06 -4.2881322e-05 8.3192686e-05 -5.2951473e-05 -19.203905 0 1383672 -19.203905 -19.203905 -2.9002409e-07 1.8388346e-05 1.683578e-05 -3.6094198e-05 -19.203905 0 Loop time of 4.08559 on 1 procs for 649 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2034986353 -19.203905023 -19.203905023 Force two-norm initial, final = 0.113571 2.31246e-07 Force max component initial, final = 0.11101 1.52102e-07 Final line search alpha, max atom move = 1 1.52102e-07 Iterations, force evaluations = 649 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9379 | 3.9379 | 3.9379 | 0.0 | 96.39 Neigh | 0.02412 | 0.02412 | 0.02412 | 0.0 | 0.59 Comm | 0.031802 | 0.031802 | 0.031802 | 0.0 | 0.78 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.00 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.02 Other | | 0.09091 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383672 -19.198818 -19.198818 6.3865592 -2.2221335 1.3353016 20.04651 -19.198818 0 1383700 -19.199031 -19.199031 0.27448635 0.42449901 0.064608884 0.33435114 -19.199031 0 1383800 -19.199055 -19.199055 -0.28042058 -0.49466209 -0.38171599 0.035116357 -19.199055 0 1383900 -19.199056 -19.199056 -0.025472224 -0.043836937 -0.11156466 0.078984922 -19.199056 0 1384000 -19.199056 -19.199056 0.0035569044 0.0013478308 -0.025111124 0.034434007 -19.199056 0 1384100 -19.199056 -19.199056 0.00060363208 -0.00033658142 -2.1566439e-05 0.0021690441 -19.199056 0 1384200 -19.199056 -19.199056 9.6791687e-06 4.5081319e-05 -2.5962932e-05 9.9191195e-06 -19.199056 0 1384300 -19.199056 -19.199056 2.2753384e-06 8.6461364e-06 1.1434089e-05 -1.325421e-05 -19.199056 0 1384400 -19.199056 -19.199056 3.2249139e-07 2.2092406e-07 -7.2822351e-07 1.4747736e-06 -19.199056 0 1384500 -19.199056 -19.199056 2.62311e-09 -4.7217496e-10 4.2176941e-09 4.1238107e-09 -19.199056 0 1384600 -19.199056 -19.199056 7.579843e-11 -6.3205299e-11 1.2083377e-10 1.6976681e-10 -19.199056 0 1384605 -19.199056 -19.199056 -8.1014618e-11 -1.6827529e-10 1.3308669e-11 -8.8077236e-11 -19.199056 0 Loop time of 5.92439 on 1 procs for 933 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1988177804 -19.1990558432 -19.1990558432 Force two-norm initial, final = 0.0865037 1.15284e-12 Force max component initial, final = 0.084502 7.0951e-13 Final line search alpha, max atom move = 1 7.0951e-13 Iterations, force evaluations = 933 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7305 | 5.7305 | 5.7305 | 0.0 | 96.73 Neigh | 0.015182 | 0.015182 | 0.015182 | 0.0 | 0.26 Comm | 0.044843 | 0.044843 | 0.044843 | 0.0 | 0.76 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.00 Modify | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.02 Other | | 0.1326 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384605 -19.195594 -19.195594 4.4026934 -1.6761613 0.98861076 13.895631 -19.195594 0 1384700 -19.195709 -19.195709 0.0012308692 0.0053683794 0.0058560317 -0.0075318036 -19.195709 0 1384800 -19.195709 -19.195709 0.0030315319 0.0037355591 0.0024733518 0.0028856847 -19.195709 0 1384900 -19.195709 -19.195709 0.0055064584 0.0083539509 0.0044215873 0.0037438371 -19.195709 0 1385000 -19.195709 -19.195709 0.000121436 5.8638809e-05 0.0001336527 0.00017201649 -19.195709 0 1385032 -19.195709 -19.195709 -1.4438529e-05 -2.7068431e-05 -2.7328325e-06 -1.3514324e-05 -19.195709 0 Loop time of 2.70027 on 1 procs for 427 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1955941089 -19.1957087686 -19.1957087686 Force two-norm initial, final = 0.0600343 1.28558e-07 Force max component initial, final = 0.0585875 1.14148e-07 Final line search alpha, max atom move = 1 1.14148e-07 Iterations, force evaluations = 427 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6035 | 2.6035 | 2.6035 | 0.0 | 96.42 Neigh | 0.014191 | 0.014191 | 0.014191 | 0.0 | 0.53 Comm | 0.021261 | 0.021261 | 0.021261 | 0.0 | 0.79 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.02 Other | | 0.06071 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385032 -19.193814 -19.193814 2.5043657 -0.69201176 0.52499592 7.6801131 -19.193814 0 1385100 -19.193846 -19.193846 -0.21026606 -0.3791584 -0.14512507 -0.10651471 -19.193846 0 1385200 -19.193848 -19.193848 -0.23527691 -0.16504411 -0.2397724 -0.30101423 -19.193848 0 1385300 -19.193849 -19.193849 0.0095932755 0.010305644 0.12325761 -0.10478342 -19.193849 0 1385400 -19.193849 -19.193849 0.0014841283 -0.0014483885 0.00067431554 0.0052264577 -19.193849 0 1385500 -19.19385 -19.19385 -0.0039743757 0.0036457001 -0.0047619912 -0.010806836 -19.19385 0 1385600 -19.19385 -19.19385 -0.0029237695 -0.0047576485 -0.0023757178 -0.0016379421 -19.19385 0 1385700 -19.19385 -19.19385 0.00019135042 -0.00089633851 -0.0012934449 0.0027638347 -19.19385 0 1385800 -19.19385 -19.19385 -3.5931667e-06 1.5052117e-05 4.2336487e-05 -6.8168104e-05 -19.19385 0 1385864 -19.19385 -19.19385 -1.0542648e-06 -4.5399719e-06 -8.6193507e-07 2.2391126e-06 -19.19385 0 Loop time of 5.16997 on 1 procs for 832 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1938137003 -19.1938495033 -19.1938495033 Force two-norm initial, final = 0.033078 2.34183e-08 Force max component initial, final = 0.0323865 1.91466e-08 Final line search alpha, max atom move = 1 1.91466e-08 Iterations, force evaluations = 832 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0073 | 5.0073 | 5.0073 | 0.0 | 96.85 Neigh | 0.005084 | 0.005084 | 0.005084 | 0.0 | 0.10 Comm | 0.039202 | 0.039202 | 0.039202 | 0.0 | 0.76 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.00 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.02 Other | | 0.1173 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385864 -19.193449 -19.193449 0.59278433 -0.094684976 0.19536426 1.6776737 -19.193449 0 1385900 -19.193451 -19.193451 0.058331268 0.064731287 0.098688353 0.011574163 -19.193451 0 1386000 -19.193451 -19.193451 0.00049020319 0.00054868702 0.00079257133 0.00012935121 -19.193451 0 1386100 -19.193451 -19.193451 1.6854187e-05 1.2991747e-05 1.9127964e-06 3.5658016e-05 -19.193451 0 1386198 -19.193451 -19.193451 2.799728e-06 3.6364921e-06 1.6776659e-06 3.085026e-06 -19.193451 0 Loop time of 2.12728 on 1 procs for 334 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1934494746 -19.1934511814 -19.1934511814 Force two-norm initial, final = 0.00723657 2.36898e-08 Force max component initial, final = 0.00707528 1.53366e-08 Final line search alpha, max atom move = 1 1.53366e-08 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0591 | 2.0591 | 2.0591 | 0.0 | 96.79 Neigh | 0.0035231 | 0.0035231 | 0.0035231 | 0.0 | 0.17 Comm | 0.01608 | 0.01608 | 0.01608 | 0.0 | 0.76 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.02 Other | | 0.04817 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386198 -19.194513 -19.194513 -1.3861468 0.50143473 -0.3200468 -4.3398285 -19.194513 0 1386200 -19.194514 -19.194514 -0.32426331 -0.37530901 -0.4138506 -0.18363033 -19.194514 0 1386300 -19.194524 -19.194524 0.085297585 0.29066097 0.19807584 -0.23284406 -19.194524 0 1386400 -19.194524 -19.194524 -0.070252426 -0.18286739 -0.080667968 0.052778079 -19.194524 0 1386500 -19.194524 -19.194524 0.041558694 0.048469634 0.021703248 0.054503198 -19.194524 0 1386600 -19.194524 -19.194524 -0.00036398041 -0.0057621552 0.0023666481 0.0023035659 -19.194524 0 1386700 -19.194524 -19.194524 0.0035659758 0.00019008071 0.0082607096 0.0022471372 -19.194524 0 1386800 -19.194524 -19.194524 5.6277626e-05 -0.0027520625 0.0021310792 0.00078981611 -19.194524 0 1386900 -19.194524 -19.194524 -4.8060087e-05 -4.3355362e-05 -3.722954e-05 -6.359536e-05 -19.194524 0 1386904 -19.194524 -19.194524 8.1465977e-08 -1.4104429e-06 1.9413843e-06 -2.8654348e-07 -19.194524 0 Loop time of 4.29158 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1945129869 -19.1945244058 -19.1945244058 Force two-norm initial, final = 0.018733 2.82691e-07 Force max component initial, final = 0.0183028 5.44163e-08 Final line search alpha, max atom move = 0.5 2.72081e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1575 | 4.1575 | 4.1575 | 0.0 | 96.88 Neigh | 0.0032361 | 0.0032361 | 0.0032361 | 0.0 | 0.08 Comm | 0.032782 | 0.032782 | 0.032782 | 0.0 | 0.76 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.02 Other | | 0.09709 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386904 -19.197001 -19.197001 -3.1277748 1.1848743 -0.66314844 -9.9050503 -19.197001 0 1387000 -19.197064 -19.197064 -0.18982418 -0.11769166 0.022797455 -0.47457834 -19.197064 0 1387100 -19.197064 -19.197064 0.0013754444 0.044910956 -0.027803984 -0.012980639 -19.197064 0 1387200 -19.197064 -19.197064 0.00049752098 -0.0011674837 -0.00050600758 0.0031660542 -19.197064 0 1387300 -19.197064 -19.197064 -0.0029208112 -0.011208956 -0.002514034 0.0049605565 -19.197064 0 1387400 -19.197064 -19.197064 0.0026776561 0.0027251709 0.0017027254 0.003605072 -19.197064 0 1387500 -19.197064 -19.197064 1.9726978e-05 0.00016712485 1.6088032e-05 -0.00012403195 -19.197064 0 1387600 -19.197064 -19.197064 -7.8744067e-06 -8.7396568e-06 -7.0732202e-06 -7.810343e-06 -19.197064 0 1387610 -19.197064 -19.197064 2.3028668e-09 -1.0969215e-08 2.0220069e-08 -2.3422543e-09 -19.197064 0 Loop time of 4.48822 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1970013823 -19.197064443 -19.197064443 Force two-norm initial, final = 0.0427874 2.11544e-09 Force max component initial, final = 0.0417714 4.94823e-10 Final line search alpha, max atom move = 0.5 2.47412e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3368 | 4.3368 | 4.3368 | 0.0 | 96.63 Neigh | 0.015874 | 0.015874 | 0.015874 | 0.0 | 0.35 Comm | 0.03439 | 0.03439 | 0.03439 | 0.0 | 0.77 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.00 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.02 Other | | 0.1002 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387610 -19.200932 -19.200932 -4.9382013 1.647872 -1.0372311 -15.425245 -19.200932 0 1387700 -19.201086 -19.201086 0.2375127 -0.51002902 1.0305264 0.19204071 -19.201086 0 1387800 -19.201088 -19.201088 -0.020440765 0.10228283 -0.10085578 -0.062749343 -19.201088 0 1387900 -19.201088 -19.201088 0.027892277 -0.0037532211 0.064072153 0.023357898 -19.201088 0 1388000 -19.201088 -19.201088 0.036877014 0.04616171 0.041038682 0.02343065 -19.201088 0 1388100 -19.201088 -19.201088 -0.029830171 -0.033224933 -0.032674177 -0.023591402 -19.201088 0 1388200 -19.201088 -19.201088 0.0070227239 0.0062556595 0.0073236878 0.0074888244 -19.201088 0 1388300 -19.201088 -19.201088 -0.0043774048 -0.003911694 -0.0024337509 -0.0067867695 -19.201088 0 1388400 -19.201088 -19.201088 0.0016050156 -0.00050664664 0.0033915178 0.0019301756 -19.201088 0 1388498 -19.201088 -19.201088 -0.0010006058 -0.0022719932 -0.00071816199 -1.1662352e-05 -19.201088 0 Loop time of 5.62254 on 1 procs for 888 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2009318553 -19.2010879888 -19.2010879888 Force two-norm initial, final = 0.0665416 1.01787e-05 Force max component initial, final = 0.0650433 9.57826e-06 Final line search alpha, max atom move = 1 9.57826e-06 Iterations, force evaluations = 888 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.434 | 5.434 | 5.434 | 0.0 | 96.65 Neigh | 0.020183 | 0.020183 | 0.020183 | 0.0 | 0.36 Comm | 0.042398 | 0.042398 | 0.042398 | 0.0 | 0.75 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.00 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.02 Other | | 0.1247 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388498 -19.206331 -19.206331 -6.7785782 2.0693595 -1.5068983 -20.898196 -19.206331 0 1388500 -19.206346 -19.206346 -1.8109343 -2.264589 -2.348668 -0.8195458 -19.206346 0 1388600 -19.206613 -19.206613 0.062405459 0.175792 -0.025664304 0.037088677 -19.206613 0 1388700 -19.206616 -19.206616 0.19757882 0.16717918 0.18999978 0.23555752 -19.206616 0 1388800 -19.206617 -19.206617 0.077806181 0.18293805 0.083210343 -0.032729851 -19.206617 0 1388900 -19.206621 -19.206621 0.16364306 0.17973852 0.13795322 0.17323745 -19.206621 0 1389000 -19.206621 -19.206621 -0.01984501 -0.032250954 -0.019656414 -0.0076276612 -19.206621 0 1389100 -19.206621 -19.206621 0.010713205 0.03185085 0.013974863 -0.013686096 -19.206621 0 1389200 -19.206621 -19.206621 0.0038595677 0.0025326143 0.010278775 -0.0012326863 -19.206621 0 1389300 -19.206621 -19.206621 0.0022059517 0.00046736455 0.0014617343 0.0046887562 -19.206621 0 1389400 -19.206621 -19.206621 0.0010649958 0.002071582 0.00037725944 0.00074614583 -19.206621 0 1389437 -19.206621 -19.206621 -0.00026133875 -0.00029782887 -0.00012937381 -0.00035681357 -19.206621 0 Loop time of 5.85804 on 1 procs for 939 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2063313352 -19.2066210812 -19.2066210812 Force two-norm initial, final = 0.0900886 2.21399e-06 Force max component initial, final = 0.0881042 1.50429e-06 Final line search alpha, max atom move = 1 1.50429e-06 Iterations, force evaluations = 939 1877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6624 | 5.6624 | 5.6624 | 0.0 | 96.66 Neigh | 0.018935 | 0.018935 | 0.018935 | 0.0 | 0.32 Comm | 0.044668 | 0.044668 | 0.044668 | 0.0 | 0.76 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.00 Modify | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.02 Other | | 0.1306 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389437 -19.213219 -19.213219 -8.3278485 2.5434221 -1.7692306 -25.757737 -19.213219 0 1389500 -19.21366 -19.21366 -0.086209663 -1.0859503 0.29016452 0.53715674 -19.21366 0 1389600 -19.213674 -19.213674 -0.0025966971 0.00178981 0.024873005 -0.034452906 -19.213674 0 1389700 -19.213674 -19.213674 -0.040722115 -0.031586035 -0.04879016 -0.04179015 -19.213674 0 1389800 -19.213674 -19.213674 -0.017252916 -0.018119625 -0.015641987 -0.017997136 -19.213674 0 1389900 -19.213674 -19.213674 -0.0054436492 0.015274485 0.0068237856 -0.038429219 -19.213674 0 1390000 -19.213674 -19.213674 0.0039667868 -0.00033175802 -0.00022474247 0.012456861 -19.213674 0 1390100 -19.213674 -19.213674 -0.00096159697 -0.00061155437 -0.00039016772 -0.0018830688 -19.213674 0 1390200 -19.213674 -19.213674 -5.5014323e-05 -0.00015930852 -0.00019574466 0.00019001021 -19.213674 0 1390300 -19.213674 -19.213674 9.5666692e-07 -4.2905376e-06 -3.4835866e-06 1.0644125e-05 -19.213674 0 1390400 -19.213674 -19.213674 2.5427556e-06 2.0244927e-06 2.0171953e-06 3.5865789e-06 -19.213674 0 1390492 -19.213674 -19.213674 4.7115986e-10 -2.108525e-09 -2.1078071e-09 5.6298116e-09 -19.213674 0 Loop time of 6.56852 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2132190091 -19.2136740849 -19.2136740849 Force two-norm initial, final = 0.111025 7.35519e-11 Force max component initial, final = 0.108563 2.37287e-11 Final line search alpha, max atom move = 0.5 1.18643e-11 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3342 | 6.3342 | 6.3342 | 0.0 | 96.43 Neigh | 0.035674 | 0.035674 | 0.035674 | 0.0 | 0.54 Comm | 0.051114 | 0.051114 | 0.051114 | 0.0 | 0.78 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.00 Modify | 0.0011921 | 0.0011921 | 0.0011921 | 0.0 | 0.02 Other | | 0.1461 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390492 -19.221569 -19.221569 -9.947179 2.6984739 -2.1607638 -30.379247 -19.221569 0 1390500 -19.222023 -19.222023 -8.9542153 -10.388969 4.4005398 -20.874217 -19.222023 0 1390600 -19.222211 -19.222211 0.19644389 0.18659116 -0.12531388 0.5280544 -19.222211 0 1390700 -19.222213 -19.222213 -0.016099114 -0.030123898 -0.04603335 0.027859905 -19.222213 0 1390800 -19.222213 -19.222213 0.027348449 0.069320261 -0.0016520316 0.014377117 -19.222213 0 1390900 -19.222214 -19.222214 -0.031004053 -0.048754899 -0.036852008 -0.0074052531 -19.222214 0 1391000 -19.222214 -19.222214 -0.0048350918 -0.0044221496 -0.0058902676 -0.0041928583 -19.222214 0 1391100 -19.222214 -19.222214 -0.0059528563 -0.0061054901 -0.0048267201 -0.0069263587 -19.222214 0 1391200 -19.222214 -19.222214 0.00017240439 -0.0004374776 0.00074932557 0.00020536521 -19.222214 0 1391300 -19.222214 -19.222214 0.0014020613 0.0024199505 0.0024099242 -0.00062369075 -19.222214 0 1391400 -19.222214 -19.222214 -1.7415311e-05 -1.5146684e-05 -4.5624856e-06 -3.2536762e-05 -19.222214 0 1391423 -19.222214 -19.222214 2.2082602e-06 -1.2339347e-06 1.3292644e-08 7.8454226e-06 -19.222214 0 Loop time of 5.85876 on 1 procs for 931 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2215689072 -19.2222135839 -19.2222135839 Force two-norm initial, final = 0.130835 3.69927e-08 Force max component initial, final = 0.128 3.30566e-08 Final line search alpha, max atom move = 1 3.30566e-08 Iterations, force evaluations = 931 1859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6409 | 5.6409 | 5.6409 | 0.0 | 96.28 Neigh | 0.037832 | 0.037832 | 0.037832 | 0.0 | 0.65 Comm | 0.046438 | 0.046438 | 0.046438 | 0.0 | 0.79 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.02 Other | | 0.1323 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391423 -19.231253 -19.231253 -11.0775 2.9873487 -2.271872 -33.947977 -19.231253 0 1391500 -19.232076 -19.232076 0.069152936 0.10393212 -0.16729941 0.2708261 -19.232076 0 1391600 -19.232084 -19.232084 -0.067768197 0.025864734 -0.43924084 0.21007152 -19.232084 0 1391700 -19.232084 -19.232084 -0.038122869 0.035155377 -0.10669225 -0.042831731 -19.232084 0 1391800 -19.232084 -19.232084 -0.016628685 -0.028868399 -0.010428209 -0.010589447 -19.232084 0 1391900 -19.232084 -19.232084 -0.0028322441 -0.018023185 -0.0042684786 0.013794931 -19.232084 0 1392000 -19.232084 -19.232084 0.0051451947 -0.00010641375 0.0033835391 0.012158459 -19.232084 0 1392100 -19.232084 -19.232084 0.0066499205 0.01031131 0.0034479377 0.0061905142 -19.232084 0 1392183 -19.232084 -19.232084 -0.00031670313 -0.00066558383 -0.0012298424 0.00094531685 -19.232084 0 Loop time of 4.81455 on 1 procs for 760 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2312530294 -19.2320839273 -19.2320839273 Force two-norm initial, final = 0.146168 7.79634e-06 Force max component initial, final = 0.142983 5.17797e-06 Final line search alpha, max atom move = 1 5.17797e-06 Iterations, force evaluations = 760 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6272 | 4.6272 | 4.6272 | 0.0 | 96.11 Neigh | 0.040533 | 0.040533 | 0.040533 | 0.0 | 0.84 Comm | 0.038759 | 0.038759 | 0.038759 | 0.0 | 0.81 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.02 Other | | 0.1071 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392183 -19.241982 -19.241982 -12.185082 2.8148146 -2.5577752 -36.812286 -19.241982 0 1392200 -19.242819 -19.242819 7.8334328 6.2427173 6.017369 11.240212 -19.242819 0 1392300 -19.242962 -19.242962 0.42844366 0.94072621 0.72915231 -0.38454756 -19.242962 0 1392400 -19.242964 -19.242964 0.0084544112 0.040043734 -0.025836985 0.011156485 -19.242964 0 1392500 -19.242964 -19.242964 0.0046535005 0.020564412 0.0024490815 -0.0090529922 -19.242964 0 1392600 -19.242964 -19.242964 -0.0065352525 -0.00032402652 -0.015469607 -0.003812124 -19.242964 0 1392700 -19.242964 -19.242964 -0.00066441696 0.00023636575 -0.00033244407 -0.0018971726 -19.242964 0 1392800 -19.242964 -19.242964 8.9839772e-06 0.00036374074 0.0024298335 -0.0027666223 -19.242964 0 1392900 -19.242964 -19.242964 -0.0010302019 -0.00080522926 -0.00095973478 -0.0013256417 -19.242964 0 1393000 -19.242964 -19.242964 -7.3055963e-06 -2.9718453e-05 1.4431059e-05 -6.6293945e-06 -19.242964 0 1393100 -19.242964 -19.242964 -2.4666325e-06 -3.14913e-06 -3.2553716e-06 -9.953959e-07 -19.242964 0 1393200 -19.242964 -19.242964 -4.2541407e-07 1.5310217e-07 -6.3236314e-07 -7.9698124e-07 -19.242964 0 1393235 -19.242964 -19.242964 -9.8133106e-08 -4.2306885e-07 3.7794598e-07 -2.4927646e-07 -19.242964 0 Loop time of 6.55301 on 1 procs for 1052 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2419824649 -19.2429642794 -19.2429642794 Force two-norm initial, final = 0.158324 2.7682e-09 Force max component initial, final = 0.154982 1.78015e-09 Final line search alpha, max atom move = 1 1.78015e-09 Iterations, force evaluations = 1052 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3004 | 6.3004 | 6.3004 | 0.0 | 96.15 Neigh | 0.051595 | 0.051595 | 0.051595 | 0.0 | 0.79 Comm | 0.052534 | 0.052534 | 0.052534 | 0.0 | 0.80 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0012395 | 0.0012395 | 0.0012395 | 0.0 | 0.02 Other | | 0.147 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 58 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393235 -19.253185 -19.253185 -12.274969 2.6151334 -2.5322332 -36.907808 -19.253185 0 1393300 -19.254155 -19.254155 0.32429783 0.3612051 0.32517097 0.28651742 -19.254155 0 1393400 -19.254194 -19.254194 -0.72251371 -0.66118616 -0.1121156 -1.3942394 -19.254194 0 1393500 -19.254198 -19.254198 -0.04363114 0.03461315 0.0048069293 -0.1703135 -19.254198 0 1393600 -19.254199 -19.254199 0.080408295 0.13860258 0.0043124704 0.098309833 -19.254199 0 1393700 -19.254199 -19.254199 0.018108521 0.089163021 0.027870834 -0.062708291 -19.254199 0 1393800 -19.254199 -19.254199 -0.026803877 -0.026372068 -0.02980233 -0.024237232 -19.254199 0 1393900 -19.254199 -19.254199 0.00091082626 -0.0080115018 0.0058489969 0.0048949837 -19.254199 0 1394000 -19.254199 -19.254199 0.0031457492 0.0043865408 0.0040246364 0.0010260702 -19.254199 0 1394100 -19.254199 -19.254199 9.2568083e-06 0.00035095475 -0.00031367553 -9.5087934e-06 -19.254199 0 1394200 -19.254199 -19.254199 -4.9661053e-05 -5.224251e-05 -7.3533512e-05 -2.3207137e-05 -19.254199 0 1394292 -19.254199 -19.254199 -2.3591645e-08 2.4198008e-08 8.4931767e-08 -1.7990471e-07 -19.254199 0 Loop time of 6.74066 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2531847537 -19.2541990734 -19.2541990734 Force two-norm initial, final = 0.158688 2.91978e-08 Force max component initial, final = 0.155314 5.22317e-09 Final line search alpha, max atom move = 0.5 2.61158e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4758 | 6.4758 | 6.4758 | 0.0 | 96.07 Neigh | 0.058729 | 0.058729 | 0.058729 | 0.0 | 0.87 Comm | 0.054065 | 0.054065 | 0.054065 | 0.0 | 0.80 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0011985 | 0.0011985 | 0.0011985 | 0.0 | 0.02 Other | | 0.1507 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43498 ave 43498 max 43498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43498 Ave neighs/atom = 374.983 Neighbor list builds = 63 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394292 -19.263818 -19.263818 -11.372848 2.0561702 -2.3083807 -33.866334 -19.263818 0 1394300 -19.264395 -19.264395 0.84883389 0.69396005 0.69452975 1.1580119 -19.264395 0 1394400 -19.264677 -19.264677 -0.13038543 -0.13513596 -0.23336526 -0.022655077 -19.264677 0 1394500 -19.264682 -19.264682 -0.050018657 -0.13432473 0.024278908 -0.04001015 -19.264682 0 1394600 -19.264683 -19.264683 0.04474107 0.17112741 -0.082792252 0.045888056 -19.264683 0 1394700 -19.264684 -19.264684 0.044359126 0.029066236 0.038917531 0.06509361 -19.264684 0 1394800 -19.264684 -19.264684 0.039721927 0.0018617999 0.045939715 0.071364265 -19.264684 0 1394900 -19.264684 -19.264684 0.022385012 0.017895294 0.029626021 0.01963372 -19.264684 0 1395000 -19.264684 -19.264684 0.00097293593 0.0023233905 0.0020886286 -0.0014932113 -19.264684 0 1395100 -19.264684 -19.264684 0.00040063464 0.00022567971 0.00045823234 0.00051799186 -19.264684 0 1395200 -19.264684 -19.264684 8.410118e-05 0.00048155959 -0.00024345113 1.4195078e-05 -19.264684 0 1395256 -19.264684 -19.264684 7.7652103e-06 -6.3640415e-06 3.0174062e-05 -5.1439012e-07 -19.264684 0 Loop time of 6.09069 on 1 procs for 964 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2638180189 -19.2646837503 -19.2646837503 Force two-norm initial, final = 0.145526 2.59885e-07 Force max component initial, final = 0.142452 1.2688e-07 Final line search alpha, max atom move = 1 1.2688e-07 Iterations, force evaluations = 964 1925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8729 | 5.8729 | 5.8729 | 0.0 | 96.42 Neigh | 0.034633 | 0.034633 | 0.034633 | 0.0 | 0.57 Comm | 0.04659 | 0.04659 | 0.04659 | 0.0 | 0.76 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.02 Other | | 0.1352 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43490 ave 43490 max 43490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43490 Ave neighs/atom = 374.914 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395256 -19.272326 -19.272326 -9.226815 0.89643798 -1.6843273 -26.892556 -19.272326 0 1395300 -19.27282 -19.27282 -0.18690579 -0.41187578 -0.028160453 -0.12068115 -19.27282 0 1395400 -19.272856 -19.272856 -0.0066425857 -0.012721734 -0.024540169 0.017334146 -19.272856 0 1395500 -19.272856 -19.272856 9.5023281e-05 0.012340788 -0.0057815202 -0.0062741979 -19.272856 0 1395600 -19.272856 -19.272856 -0.0091995212 -0.019509413 -0.050193912 0.042104762 -19.272856 0 1395700 -19.272856 -19.272856 -0.00038495336 0.0023193074 0.0023046996 -0.005778867 -19.272856 0 1395800 -19.272856 -19.272856 0.0018493413 0.0029299948 0.0031302905 -0.00051226135 -19.272856 0 1395900 -19.272856 -19.272856 -8.9550991e-05 -9.1255182e-05 -9.703795e-05 -8.0359842e-05 -19.272856 0 1395965 -19.272856 -19.272856 7.3906407e-08 1.4097101e-06 1.7056896e-06 -2.8936804e-06 -19.272856 0 Loop time of 4.44635 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2723262059 -19.2728557029 -19.2728557029 Force two-norm initial, final = 0.115312 7.33052e-08 Force max component initial, final = 0.113074 1.56495e-08 Final line search alpha, max atom move = 0.5 7.82474e-09 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2872 | 4.2872 | 4.2872 | 0.0 | 96.42 Neigh | 0.025248 | 0.025248 | 0.025248 | 0.0 | 0.57 Comm | 0.034361 | 0.034361 | 0.034361 | 0.0 | 0.77 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.00 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.02 Other | | 0.0986 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395965 -19.276913 -19.276913 -4.7071754 0.078479676 -0.3755499 -13.824456 -19.276913 0 1396000 -19.277043 -19.277043 -0.24956586 -0.27362144 -0.058697357 -0.41637879 -19.277043 0 1396100 -19.277053 -19.277053 -0.0067395879 0.023887489 -0.029268535 -0.014837717 -19.277053 0 1396200 -19.277053 -19.277053 -0.028371112 -0.074621891 -0.072166596 0.061675151 -19.277053 0 1396300 -19.277053 -19.277053 -0.0024922091 0.012392384 -0.013280603 -0.0065884086 -19.277053 0 1396400 -19.277053 -19.277053 -0.00033754963 -0.00041192598 -0.00034502342 -0.0002556995 -19.277053 0 1396500 -19.277053 -19.277053 -3.6196909e-05 -3.2062713e-05 -1.7452735e-05 -5.907528e-05 -19.277053 0 1396600 -19.277053 -19.277053 -5.5561899e-07 -1.2033576e-07 5.2433971e-07 -2.0708609e-06 -19.277053 0 1396678 -19.277053 -19.277053 6.5847733e-10 -3.4098495e-08 3.8441013e-08 -2.3670857e-09 -19.277053 0 Loop time of 4.56845 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2769134083 -19.2770532362 -19.2770532362 Force two-norm initial, final = 0.0591902 9.44668e-10 Force max component initial, final = 0.0581096 1.77447e-10 Final line search alpha, max atom move = 0.5 8.87234e-11 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.406 | 4.406 | 4.406 | 0.0 | 96.44 Neigh | 0.025663 | 0.025663 | 0.025663 | 0.0 | 0.56 Comm | 0.035125 | 0.035125 | 0.035125 | 0.0 | 0.77 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.02 Other | | 0.1007 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396678 -19.276291 -19.276291 0.84711105 -1.2213759 1.1454236 2.6172854 -19.276291 0 1396700 -19.276296 -19.276296 -0.063249482 0.46674085 -0.47533261 -0.18115668 -19.276296 0 1396800 -19.276296 -19.276296 0.049360674 0.057544644 0.03196007 0.058577307 -19.276296 0 1396900 -19.276296 -19.276296 -0.0011746049 -0.0018777476 0.00037835215 -0.0020244191 -19.276296 0 1397000 -19.276296 -19.276296 0.00080071736 0.0026413643 -0.00096215449 0.0007229423 -19.276296 0 1397100 -19.276296 -19.276296 -0.00047955706 -0.00084183851 0.0011670437 -0.0017638763 -19.276296 0 1397114 -19.276296 -19.276296 0.00099499312 0.00082829372 0.0012142674 0.00094241823 -19.276296 0 Loop time of 2.66444 on 1 procs for 436 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2762912625 -19.2762961676 -19.2762961676 Force two-norm initial, final = 0.0132253 7.37895e-06 Force max component initial, final = 0.0109999 5.1033e-06 Final line search alpha, max atom move = 1 5.1033e-06 Iterations, force evaluations = 436 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5792 | 2.5792 | 2.5792 | 0.0 | 96.80 Neigh | 0.0054798 | 0.0054798 | 0.0054798 | 0.0 | 0.21 Comm | 0.020112 | 0.020112 | 0.020112 | 0.0 | 0.75 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.02 Other | | 0.05908 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397114 -19.270639 -19.270639 6.4359614 -2.5138125 2.6909648 19.130732 -19.270639 0 1397200 -19.270883 -19.270883 -0.67352769 -0.28939538 -0.66979024 -1.0613975 -19.270883 0 1397300 -19.270884 -19.270884 0.056614393 0.057783791 0.098437862 0.013621525 -19.270884 0 1397400 -19.270885 -19.270885 -0.075223106 -0.072320277 -0.12117962 -0.032169422 -19.270885 0 1397500 -19.270885 -19.270885 0.0033609952 0.0079512812 0.0024604298 -0.00032872552 -19.270885 0 1397600 -19.270885 -19.270885 0.00010881987 1.9594818e-05 0.00010252899 0.0002043358 -19.270885 0 1397700 -19.270885 -19.270885 1.1670137e-06 -5.685964e-05 1.1160019e-05 4.9200662e-05 -19.270885 0 1397800 -19.270885 -19.270885 -6.9004161e-06 -1.5057175e-05 -5.0624902e-06 -5.8158346e-07 -19.270885 0 1397820 -19.270885 -19.270885 1.4382338e-10 4.644712e-09 -5.0220069e-09 8.0876508e-10 -19.270885 0 Loop time of 4.48938 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2706386754 -19.2708847018 -19.2708847018 Force two-norm initial, final = 0.0833363 1.10452e-09 Force max component initial, final = 0.0804043 2.68356e-10 Final line search alpha, max atom move = 0.5 1.34178e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3246 | 4.3246 | 4.3246 | 0.0 | 96.33 Neigh | 0.026934 | 0.026934 | 0.026934 | 0.0 | 0.60 Comm | 0.036313 | 0.036313 | 0.036313 | 0.0 | 0.81 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.02 Other | | 0.1006 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397820 -19.26158 -19.26158 10.827938 -3.5292009 3.8031905 32.209826 -19.26158 0 1397900 -19.262216 -19.262216 -0.37079116 -0.18794054 -0.37956962 -0.54486333 -19.262216 0 1398000 -19.262228 -19.262228 0.10170903 0.04558697 0.22568743 0.033852705 -19.262228 0 1398100 -19.262229 -19.262229 0.075648323 0.16241021 0.081083658 -0.016548899 -19.262229 0 1398200 -19.26223 -19.26223 -0.013262363 -0.0024607707 -0.026903209 -0.01042311 -19.26223 0 1398300 -19.26223 -19.26223 0.011200524 0.01243708 0.016347312 0.0048171798 -19.26223 0 1398400 -19.26223 -19.26223 0.00033558792 0.00020935716 0.00030188063 0.00049552596 -19.26223 0 1398412 -19.26223 -19.26223 0.00014767798 9.5647965e-05 6.7788061e-05 0.00027959792 -19.26223 0 Loop time of 3.79556 on 1 procs for 592 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2615804911 -19.2622303778 -19.2622303778 Force two-norm initial, final = 0.13953 1.92572e-06 Force max component initial, final = 0.1354 1.17525e-06 Final line search alpha, max atom move = 1 1.17525e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6493 | 3.6493 | 3.6493 | 0.0 | 96.15 Neigh | 0.030339 | 0.030339 | 0.030339 | 0.0 | 0.80 Comm | 0.030203 | 0.030203 | 0.030203 | 0.0 | 0.80 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.02 Other | | 0.08493 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398412 -19.251065 -19.251065 13.313579 -3.7025577 4.364176 39.27912 -19.251065 0 1398500 -19.251988 -19.251988 0.35044434 0.51299752 0.26187872 0.27645676 -19.251988 0 1398600 -19.251998 -19.251998 -0.0090504889 0.020995841 -0.022098696 -0.026048612 -19.251998 0 1398700 -19.251998 -19.251998 -0.0015281592 -0.0047230983 -0.013347456 0.013486077 -19.251998 0 1398800 -19.251998 -19.251998 0.0048785342 0.0061950034 0.0043539687 0.0040866307 -19.251998 0 1398900 -19.251998 -19.251998 -0.0089198871 -0.0040760279 -0.013948191 -0.0087354428 -19.251998 0 1399000 -19.251998 -19.251998 0.003350587 0.0059170484 0.00028427526 0.0038504375 -19.251998 0 1399100 -19.251998 -19.251998 -0.00028286892 8.3660863e-05 -0.00042953714 -0.0005027305 -19.251998 0 1399121 -19.251998 -19.251998 2.1397912e-07 7.2268456e-06 -7.6504928e-06 1.0655845e-06 -19.251998 0 Loop time of 4.46047 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2510646349 -19.251997629 -19.251997629 Force two-norm initial, final = 0.169778 2.31508e-07 Force max component initial, final = 0.165169 4.55654e-08 Final line search alpha, max atom move = 0.5 2.27827e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2873 | 4.2873 | 4.2873 | 0.0 | 96.12 Neigh | 0.035798 | 0.035798 | 0.035798 | 0.0 | 0.80 Comm | 0.035609 | 0.035609 | 0.035609 | 0.0 | 0.80 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.00 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.02 Other | | 0.1008 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399121 -19.240546 -19.240546 13.572686 -4.3251954 4.2166699 40.826582 -19.240546 0 1399200 -19.24151 -19.24151 -4.0260936 -5.8679486 0.93339625 -7.1437284 -19.24151 0 1399300 -19.241536 -19.241536 0.21466906 0.10637161 0.10821203 0.42942354 -19.241536 0 1399400 -19.241537 -19.241537 -0.030617522 -0.017187463 -0.017302288 -0.057362815 -19.241537 0 1399500 -19.241537 -19.241537 0.044988879 -0.0045000469 0.092542367 0.046924318 -19.241537 0 1399600 -19.241537 -19.241537 -0.0038439032 -0.0027646799 -0.011151877 0.0023848469 -19.241537 0 1399700 -19.241537 -19.241537 0.0031110879 0.00043764958 -0.0014310278 0.010326642 -19.241537 0 1399800 -19.241537 -19.241537 0.0038144402 0.003858794 0.0033174725 0.004267054 -19.241537 0 1399900 -19.241537 -19.241537 -0.0012859389 -0.0012755545 -0.00027489999 -0.0023073623 -19.241537 0 1399970 -19.241537 -19.241537 -0.00017470717 -7.3661786e-05 -6.3175408e-05 -0.00038728432 -19.241537 0 Loop time of 5.28908 on 1 procs for 849 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2405456667 -19.2415366649 -19.2415366649 Force two-norm initial, final = 0.17655 1.68355e-06 Force max component initial, final = 0.171743 1.62908e-06 Final line search alpha, max atom move = 1 1.62908e-06 Iterations, force evaluations = 849 1695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.099 | 5.099 | 5.099 | 0.0 | 96.41 Neigh | 0.029937 | 0.029937 | 0.029937 | 0.0 | 0.57 Comm | 0.041456 | 0.041456 | 0.041456 | 0.0 | 0.78 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.02 Other | | 0.1176 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399970 -19.230863 -19.230863 13.027613 -4.0272446 3.8533967 39.256688 -19.230863 0 1400000 -19.231662 -19.231662 1.0817054 0.34868551 0.9317529 1.9646778 -19.231662 0 1400100 -19.231755 -19.231755 -0.021456588 0.059346715 0.10020153 -0.223918 -19.231755 0 1400200 -19.231755 -19.231755 0.031544237 0.054557872 0.022529686 0.017545152 -19.231755 0 1400300 -19.231755 -19.231755 -0.039775641 -0.0078739889 -0.053376219 -0.058076716 -19.231755 0 1400400 -19.231755 -19.231755 0.0085319638 0.013666146 0.020759839 -0.0088300934 -19.231755 0 1400500 -19.231755 -19.231755 -0.0036535038 -0.0039029927 -0.00077982394 -0.0062776947 -19.231755 0 1400600 -19.231755 -19.231755 -0.00095576887 -0.0040945958 -0.0012518717 0.0024791608 -19.231755 0 1400700 -19.231755 -19.231755 0.0023098994 0.0069266734 0.0033609908 -0.0033579659 -19.231755 0 1400800 -19.231755 -19.231755 -6.2598802e-05 0.0012930661 -0.0010077403 -0.00047312222 -19.231755 0 1400900 -19.231755 -19.231755 -0.00017587963 0.0023883215 -0.0027091191 -0.00020684125 -19.231755 0 1401000 -19.231755 -19.231755 0.00011830986 0.00061729081 -0.00056091157 0.00029855033 -19.231755 0 1401033 -19.231755 -19.231755 -2.8505744e-05 -2.908823e-05 -3.3236732e-05 -2.3192271e-05 -19.231755 0 Loop time of 6.72195 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2308625438 -19.2317554633 -19.2317554633 Force two-norm initial, final = 0.169575 1.08537e-06 Force max component initial, final = 0.165207 2.48953e-07 Final line search alpha, max atom move = 0.5 1.24477e-07 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4802 | 6.4802 | 6.4802 | 0.0 | 96.40 Neigh | 0.036947 | 0.036947 | 0.036947 | 0.0 | 0.55 Comm | 0.05231 | 0.05231 | 0.05231 | 0.0 | 0.78 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0011783 | 0.0011783 | 0.0011783 | 0.0 | 0.02 Other | | 0.1511 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401033 -19.222433 -19.222433 11.380488 -3.8028545 3.3292889 34.615031 -19.222433 0 1401100 -19.22312 -19.22312 -0.090436894 -0.046140795 -0.15075637 -0.074413518 -19.22312 0 1401200 -19.223136 -19.223136 0.28477114 0.29230451 -0.041975011 0.60398391 -19.223136 0 1401300 -19.223136 -19.223136 -0.094766242 -0.082809147 -0.11773467 -0.08375491 -19.223136 0 1401400 -19.223136 -19.223136 -0.2611482 -0.18367079 -0.29193783 -0.30783599 -19.223136 0 1401500 -19.223137 -19.223137 0.0023417341 -0.0022886385 4.5126909e-05 0.0092687138 -19.223137 0 1401600 -19.223137 -19.223137 -5.5494699e-05 -4.9747196e-05 -4.3565334e-05 -7.3171568e-05 -19.223137 0 1401700 -19.223137 -19.223137 4.3821258e-05 2.237603e-05 5.8772131e-05 5.0315611e-05 -19.223137 0 1401739 -19.223137 -19.223137 6.9014259e-10 5.5656298e-08 -8.616574e-08 3.2579869e-08 -19.223137 0 Loop time of 4.43057 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2224333692 -19.2231365788 -19.2231365788 Force two-norm initial, final = 0.149658 5.32503e-09 Force max component initial, final = 0.145732 1.11035e-09 Final line search alpha, max atom move = 0.5 5.55176e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2647 | 4.2647 | 4.2647 | 0.0 | 96.26 Neigh | 0.03179 | 0.03179 | 0.03179 | 0.0 | 0.72 Comm | 0.03473 | 0.03473 | 0.03473 | 0.0 | 0.78 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.02 Other | | 0.09844 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401739 -19.215422 -19.215422 9.4856683 -3.3756148 2.6878073 29.144812 -19.215422 0 1401800 -19.215907 -19.215907 -2.578784 -2.5201807 -1.9874265 -3.2287448 -19.215907 0 1401900 -19.215919 -19.215919 0.21143261 0.28837123 0.10032321 0.24560339 -19.215919 0 1402000 -19.21592 -19.21592 -0.16331516 -0.077566908 -0.25575967 -0.15661891 -19.21592 0 1402100 -19.215921 -19.215921 0.43235424 0.73981049 0.47222534 0.085026895 -19.215921 0 1402200 -19.215922 -19.215922 -0.024300292 -0.013924327 -0.015578025 -0.043398523 -19.215922 0 1402300 -19.215922 -19.215922 -0.0030312886 -0.0041234644 0.0070595811 -0.012029983 -19.215922 0 1402400 -19.215922 -19.215922 0.000149944 0.0010181554 -0.00021191374 -0.00035640964 -19.215922 0 1402445 -19.215922 -19.215922 5.9161938e-08 9.8496395e-06 -2.5859229e-06 -7.0862308e-06 -19.215922 0 Loop time of 4.50264 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2154216722 -19.2159219952 -19.2159219952 Force two-norm initial, final = 0.126051 1.16312e-06 Force max component initial, final = 0.122747 3.00464e-07 Final line search alpha, max atom move = 0.5 1.50232e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3275 | 4.3275 | 4.3275 | 0.0 | 96.11 Neigh | 0.038196 | 0.038196 | 0.038196 | 0.0 | 0.85 Comm | 0.035703 | 0.035703 | 0.035703 | 0.0 | 0.79 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.00 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.02 Other | | 0.1003 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402445 -19.20989 -19.20989 7.6301135 -2.5981148 2.1581433 23.330312 -19.20989 0 1402500 -19.2102 -19.2102 -0.92559853 -0.60875094 -0.94912863 -1.218916 -19.2102 0 1402600 -19.210211 -19.210211 0.032217534 0.0062448039 0.064532458 0.025875338 -19.210211 0 1402700 -19.210211 -19.210211 0.021667545 0.031847335 0.019826472 0.013328827 -19.210211 0 1402800 -19.210211 -19.210211 0.00037786058 -0.0055380176 0.0049613454 0.0017102539 -19.210211 0 1402900 -19.210211 -19.210211 -0.0046081364 0.0014668223 -0.0070324431 -0.0082587883 -19.210211 0 1403000 -19.210211 -19.210211 -0.0017392209 0.0020828657 -0.0033250619 -0.0039754665 -19.210211 0 1403054 -19.210211 -19.210211 0.00090132928 0.00022886616 0.0017719822 0.00070313948 -19.210211 0 Loop time of 3.85549 on 1 procs for 609 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2098904603 -19.2102111104 -19.2102111104 Force two-norm initial, final = 0.100839 8.14548e-06 Force max component initial, final = 0.0982899 7.46708e-06 Final line search alpha, max atom move = 1 7.46708e-06 Iterations, force evaluations = 609 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7076 | 3.7076 | 3.7076 | 0.0 | 96.16 Neigh | 0.031118 | 0.031118 | 0.031118 | 0.0 | 0.81 Comm | 0.030567 | 0.030567 | 0.030567 | 0.0 | 0.79 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.00 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.02 Other | | 0.08539 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403054 -19.20585 -19.20585 5.4788096 -2.0041158 1.527303 16.913241 -19.20585 0 1403100 -19.206015 -19.206015 1.05051 1.5768949 -0.88110039 2.4557354 -19.206015 0 1403200 -19.206023 -19.206023 0.2503551 0.052665971 0.29324276 0.40515658 -19.206023 0 1403300 -19.206023 -19.206023 0.09230156 0.11157929 0.028116233 0.13720915 -19.206023 0 1403400 -19.206023 -19.206023 0.029983001 0.0098914914 0.037974425 0.042083086 -19.206023 0 1403500 -19.206023 -19.206023 0.0025373761 0.0027751829 0.0042948748 0.00054207062 -19.206023 0 1403558 -19.206023 -19.206023 -0.0003827418 -0.001861479 -0.00060459726 0.0013178508 -19.206023 0 Loop time of 3.17527 on 1 procs for 504 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.20585021 -19.2060229565 -19.2060229565 Force two-norm initial, final = 0.0731684 9.96466e-06 Force max component initial, final = 0.0712737 7.84611e-06 Final line search alpha, max atom move = 1 7.84611e-06 Iterations, force evaluations = 504 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0495 | 3.0495 | 3.0495 | 0.0 | 96.04 Neigh | 0.028047 | 0.028047 | 0.028047 | 0.0 | 0.88 Comm | 0.025769 | 0.025769 | 0.025769 | 0.0 | 0.81 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.02 Other | | 0.0713 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403558 -19.203294 -19.203294 3.4186611 -1.3746168 0.93499885 10.695601 -19.203294 0 1403600 -19.203361 -19.203361 0.088894933 -0.7404255 0.45851488 0.54859542 -19.203361 0 1403700 -19.203363 -19.203363 -0.00092729138 0.030702274 -0.010340722 -0.023143426 -19.203363 0 1403800 -19.203364 -19.203364 0.0041968619 -0.014556199 0.1474758 -0.12032901 -19.203364 0 1403900 -19.203364 -19.203364 0.0059344221 0.014429152 -0.047320013 0.050694127 -19.203364 0 1404000 -19.203364 -19.203364 0.0058394503 -0.012888119 0.011616352 0.018790118 -19.203364 0 1404100 -19.203364 -19.203364 0.0054038739 0.0084302545 0.0045161527 0.0032652146 -19.203364 0 1404200 -19.203364 -19.203364 0.00033426445 -0.00080552161 0.0011346109 0.0006737041 -19.203364 0 1404300 -19.203364 -19.203364 0.00017440752 0.00045967024 -0.00032460815 0.00038816047 -19.203364 0 1404400 -19.203364 -19.203364 3.7089354e-06 2.1881847e-05 -1.1598105e-05 8.430638e-07 -19.203364 0 1404425 -19.203364 -19.203364 1.0490218e-05 1.8209869e-05 3.5049595e-06 9.7558261e-06 -19.203364 0 Loop time of 5.44865 on 1 procs for 867 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2032940035 -19.2033638667 -19.2033638667 Force two-norm initial, final = 0.0463164 9.61549e-08 Force max component initial, final = 0.0450809 7.67632e-08 Final line search alpha, max atom move = 1 7.67632e-08 Iterations, force evaluations = 867 1733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2727 | 5.2727 | 5.2727 | 0.0 | 96.77 Neigh | 0.010238 | 0.010238 | 0.010238 | 0.0 | 0.19 Comm | 0.041553 | 0.041553 | 0.041553 | 0.0 | 0.76 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.02 Other | | 0.1229 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404425 -19.202202 -19.202202 1.5584016 -0.47039747 0.49408105 4.6515213 -19.202202 0 1404500 -19.202214 -19.202214 0.1694965 0.14379905 0.13916471 0.22552575 -19.202214 0 1404600 -19.202215 -19.202215 -0.068450241 -0.01253084 -0.069525103 -0.12329478 -19.202215 0 1404700 -19.202215 -19.202215 -0.039452693 -0.062646155 -0.083653555 0.027941632 -19.202215 0 1404800 -19.202215 -19.202215 -0.0064139767 -0.010322726 -0.010833967 0.0019147631 -19.202215 0 1404900 -19.202215 -19.202215 -0.0030815299 0.0023080253 -0.0034145027 -0.0081381125 -19.202215 0 1405000 -19.202215 -19.202215 0.0014850636 0.0050900828 0.0023568937 -0.0029917858 -19.202215 0 1405100 -19.202215 -19.202215 0.0016441646 0.00091465552 0.0019857461 0.0020320921 -19.202215 0 1405186 -19.202215 -19.202215 -1.215299e-07 0.00063923075 0.00068508484 -0.0013246802 -19.202215 0 Loop time of 4.77162 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2022018041 -19.2022151191 -19.2022151191 Force two-norm initial, final = 0.0201144 6.86847e-06 Force max component initial, final = 0.0196081 5.58408e-06 Final line search alpha, max atom move = 1 5.58408e-06 Iterations, force evaluations = 761 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6187 | 4.6187 | 4.6187 | 0.0 | 96.80 Neigh | 0.0072858 | 0.0072858 | 0.0072858 | 0.0 | 0.15 Comm | 0.036313 | 0.036313 | 0.036313 | 0.0 | 0.76 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.02 Other | | 0.1083 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405186 -19.202568 -19.202568 -0.55066441 0.028289265 -0.15728536 -1.5229971 -19.202568 0 1405200 -19.202569 -19.202569 0.020367035 0.048546365 0.10113065 -0.088575908 -19.202569 0 1405300 -19.202569 -19.202569 -0.03886608 -0.042661131 -0.071007683 -0.0029294259 -19.202569 0 1405400 -19.202569 -19.202569 0.003460769 0.0019248978 0.007188323 0.0012690862 -19.202569 0 1405500 -19.202569 -19.202569 -0.0010000877 -0.00031358205 -0.0017447005 -0.00094198041 -19.202569 0 1405600 -19.202569 -19.202569 0.00039295544 0.0010650125 -2.5694082e-05 0.00013954793 -19.202569 0 1405700 -19.202569 -19.202569 -0.00028285011 -0.00012580096 -0.00043577357 -0.0002869758 -19.202569 0 1405800 -19.202569 -19.202569 0.00028478993 0.00043051383 0.00029519262 0.00012866335 -19.202569 0 1405900 -19.202569 -19.202569 -2.5511218e-05 -2.6450902e-05 -2.4636072e-05 -2.5446681e-05 -19.202569 0 1406000 -19.202569 -19.202569 -8.6464744e-05 -0.00014176807 -0.00013899466 2.1368499e-05 -19.202569 0 1406100 -19.202569 -19.202569 -8.3919851e-06 -1.2446703e-05 -1.263444e-05 -9.4812464e-08 -19.202569 0 1406109 -19.202569 -19.202569 1.5058008e-06 5.1924247e-06 5.3524248e-06 -6.0274472e-06 -19.202569 0 Loop time of 5.82568 on 1 procs for 923 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2025677522 -19.2025690129 -19.2025690129 Force two-norm initial, final = 0.00653519 4.05373e-08 Force max component initial, final = 0.00642042 2.54096e-08 Final line search alpha, max atom move = 1 2.54096e-08 Iterations, force evaluations = 923 1843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6473 | 5.6473 | 5.6473 | 0.0 | 96.94 Neigh | 0.0015819 | 0.0015819 | 0.0015819 | 0.0 | 0.03 Comm | 0.043622 | 0.043622 | 0.043622 | 0.0 | 0.75 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.00106 | 0.00106 | 0.00106 | 0.0 | 0.02 Other | | 0.1319 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406109 -19.204398 -19.204398 -2.2388767 1.0199297 -0.62663404 -7.1099257 -19.204398 0 1406200 -19.204431 -19.204431 0.04593298 0.020936811 0.088053852 0.028808277 -19.204431 0 1406300 -19.204431 -19.204431 0.0018288377 0.0025206715 -0.00052062695 0.0034864686 -19.204431 0 1406400 -19.204431 -19.204431 -0.0018473206 -0.0027567387 -0.0043645236 0.0015793005 -19.204431 0 1406500 -19.204431 -19.204431 -0.00015276539 -0.00023368804 -0.00015721137 -6.739677e-05 -19.204431 0 1406600 -19.204431 -19.204431 8.279569e-05 9.8063319e-05 8.5474579e-05 6.4849172e-05 -19.204431 0 1406700 -19.204431 -19.204431 -1.0451492e-06 -1.0050503e-06 -9.7018578e-07 -1.1602115e-06 -19.204431 0 1406800 -19.204431 -19.204431 5.5330552e-09 9.2833706e-09 -8.2607924e-09 1.5576587e-08 -19.204431 0 1406807 -19.204431 -19.204431 -5.1303433e-08 -1.9563652e-07 -3.3760352e-07 3.7932975e-07 -19.204431 0 Loop time of 4.40326 on 1 procs for 698 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.204398384 -19.2044309901 -19.2044309901 Force two-norm initial, final = 0.0308534 2.29773e-09 Force max component initial, final = 0.0299724 1.5991e-09 Final line search alpha, max atom move = 1 1.5991e-09 Iterations, force evaluations = 698 1395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2613 | 4.2613 | 4.2613 | 0.0 | 96.78 Neigh | 0.0080099 | 0.0080099 | 0.0080099 | 0.0 | 0.18 Comm | 0.033474 | 0.033474 | 0.033474 | 0.0 | 0.76 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.02 Other | | 0.09955 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406807 -19.207699 -19.207699 -4.2098705 1.554985 -1.2524047 -12.932192 -19.207699 0 1406900 -19.207805 -19.207805 -0.40501283 0.05735637 -0.42702291 -0.84537196 -19.207805 0 1407000 -19.207806 -19.207806 0.032907718 -0.047756886 0.021157071 0.12532297 -19.207806 0 1407100 -19.207806 -19.207806 -0.016379034 0.017465469 0.003912025 -0.070514596 -19.207806 0 1407200 -19.207806 -19.207806 0.0017272959 0.0078718841 -0.0092619708 0.0065719742 -19.207806 0 1407300 -19.207806 -19.207806 0.0034839926 0.00040062697 -0.0099491437 0.020000494 -19.207806 0 1407400 -19.207806 -19.207806 0.0018799903 -0.005461096 0.0046791739 0.006421893 -19.207806 0 1407500 -19.207806 -19.207806 0.00085610959 0.0010223929 0.0011785035 0.00036743244 -19.207806 0 1407600 -19.207806 -19.207806 -4.7359839e-06 -9.0969366e-06 2.5798637e-05 -3.0909652e-05 -19.207806 0 1407700 -19.207806 -19.207806 1.3566605e-07 2.9220394e-07 4.6920661e-07 -3.5441241e-07 -19.207806 0 Loop time of 5.74285 on 1 procs for 893 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.207698532 -19.2078061801 -19.2078061801 Force two-norm initial, final = 0.0559729 2.88303e-09 Force max component initial, final = 0.054512 1.97753e-09 Final line search alpha, max atom move = 1 1.97753e-09 Iterations, force evaluations = 893 1783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5532 | 5.5532 | 5.5532 | 0.0 | 96.70 Neigh | 0.017711 | 0.017711 | 0.017711 | 0.0 | 0.31 Comm | 0.04342 | 0.04342 | 0.04342 | 0.0 | 0.76 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.02 Other | | 0.1273 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407700 -19.212481 -19.212481 -5.8993505 2.0948031 -1.6222143 -18.17064 -19.212481 0 1407800 -19.212687 -19.212687 0.29197124 0.8668679 -0.4627301 0.47177591 -19.212687 0 1407900 -19.212696 -19.212696 0.31420511 0.68917205 -0.10293824 0.35638153 -19.212696 0 1408000 -19.2127 -19.2127 -0.12432936 0.053358668 -0.39805685 -0.02828991 -19.2127 0 1408100 -19.212702 -19.212702 0.0031578001 0.039616434 -0.0019760675 -0.028166966 -19.212702 0 1408200 -19.212702 -19.212702 0.0011233998 -0.0049599056 0.0017281058 0.006601999 -19.212702 0 1408300 -19.212702 -19.212702 -0.00082762596 -0.0029696837 -0.00026271714 0.00074952295 -19.212702 0 1408400 -19.212702 -19.212702 9.0532518e-07 -7.2916121e-06 4.0290425e-06 5.9785451e-06 -19.212702 0 1408416 -19.212702 -19.212702 -1.7474234e-06 -1.7199201e-06 -1.8285396e-06 -1.6938105e-06 -19.212702 0 Loop time of 4.52224 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.212480754 -19.2127016308 -19.2127016308 Force two-norm initial, final = 0.0785734 1.75155e-08 Force max component initial, final = 0.0765811 7.7049e-09 Final line search alpha, max atom move = 0.5 3.85245e-09 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3555 | 4.3555 | 4.3555 | 0.0 | 96.31 Neigh | 0.029833 | 0.029833 | 0.029833 | 0.0 | 0.66 Comm | 0.035401 | 0.035401 | 0.035401 | 0.0 | 0.78 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.00 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.02 Other | | 0.1005 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408416 -19.218748 -19.218748 -7.7340514 2.4548757 -2.1574075 -23.499622 -19.218748 0 1408500 -19.219115 -19.219115 -0.2404568 -0.02732378 -0.34874725 -0.34529937 -19.219115 0 1408600 -19.219118 -19.219118 0.016601403 0.11332191 -0.04578983 -0.017727869 -19.219118 0 1408700 -19.219118 -19.219118 -0.002971652 0.083522328 -0.16714408 0.074706801 -19.219118 0 1408800 -19.219119 -19.219119 0.027684016 -0.056701269 0.11682576 0.022927559 -19.219119 0 1408900 -19.21912 -19.21912 0.027350351 0.03196443 0.05346994 -0.0033833153 -19.21912 0 1409000 -19.21912 -19.21912 0.00021047023 0.00071814362 0.00033265738 -0.00041939032 -19.21912 0 1409100 -19.21912 -19.21912 -6.6446717e-05 0.0019128915 -0.0013068657 -0.00080536597 -19.21912 0 1409200 -19.21912 -19.21912 0.00072141623 0.00052990907 0.00076233643 0.00087200319 -19.21912 0 1409300 -19.21912 -19.21912 -1.3450255e-06 -1.7596951e-06 -9.6522617e-07 -1.3101553e-06 -19.21912 0 1409304 -19.21912 -19.21912 -4.9378446e-06 -1.0396531e-05 -7.5578408e-06 3.1408382e-06 -19.21912 0 Loop time of 5.70888 on 1 procs for 888 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2187480836 -19.2191195554 -19.2191195554 Force two-norm initial, final = 0.10149 5.58948e-08 Force max component initial, final = 0.0990181 4.37925e-08 Final line search alpha, max atom move = 1 4.37925e-08 Iterations, force evaluations = 888 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5084 | 5.5084 | 5.5084 | 0.0 | 96.49 Neigh | 0.028258 | 0.028258 | 0.028258 | 0.0 | 0.49 Comm | 0.044031 | 0.044031 | 0.044031 | 0.0 | 0.77 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.02 Other | | 0.1269 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409304 -19.226471 -19.226471 -9.0289854 3.0786639 -2.4580096 -27.70761 -19.226471 0 1409400 -19.227008 -19.227008 -0.046377388 -0.10024863 0.033530681 -0.072414213 -19.227008 0 1409500 -19.22701 -19.22701 -0.0072101109 0.005956595 -0.014996435 -0.012590493 -19.22701 0 1409600 -19.227011 -19.227011 0.0018258117 0.010081807 -0.0082401374 0.0036357658 -19.227011 0 1409700 -19.227011 -19.227011 0.0068413438 -0.027413969 0.031513105 0.016424895 -19.227011 0 1409800 -19.227011 -19.227011 6.4647025e-05 0.002221332 -0.0021953581 0.00016796708 -19.227011 0 1409895 -19.227011 -19.227011 -0.0011553472 0.00020632901 -0.0014909111 -0.0021814595 -19.227011 0 Loop time of 3.6793 on 1 procs for 591 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2264709895 -19.2270105523 -19.2270105523 Force two-norm initial, final = 0.11976 1.11914e-05 Force max component initial, final = 0.116715 9.18933e-06 Final line search alpha, max atom move = 1 9.18933e-06 Iterations, force evaluations = 591 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5373 | 3.5373 | 3.5373 | 0.0 | 96.14 Neigh | 0.029136 | 0.029136 | 0.029136 | 0.0 | 0.79 Comm | 0.02961 | 0.02961 | 0.02961 | 0.0 | 0.80 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.02 Other | | 0.08257 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409895 -19.2355 -19.2355 -10.269026 3.4255733 -2.7661772 -31.466473 -19.2355 0 1409900 -19.23596 -19.23596 4.1606593 12.267043 11.713481 -11.498547 -19.23596 0 1410000 -19.236201 -19.236201 0.062596953 -0.03628316 0.28800795 -0.063933929 -19.236201 0 1410100 -19.236206 -19.236206 -0.031421409 -0.22053602 0.072712776 0.053559012 -19.236206 0 1410200 -19.236207 -19.236207 0.16622076 -0.017710978 0.23173678 0.28463649 -19.236207 0 1410300 -19.236212 -19.236212 -0.056774651 -0.0015398266 -0.077017194 -0.091766931 -19.236212 0 1410400 -19.236212 -19.236212 0.0046437807 0.0075268827 0.0037879066 0.002616553 -19.236212 0 1410500 -19.236212 -19.236212 2.3391406e-05 0.0012104111 -0.0021350921 0.00099485516 -19.236212 0 1410600 -19.236212 -19.236212 -4.3655888e-05 -4.4306701e-05 -4.3235574e-05 -4.342539e-05 -19.236212 0 1410700 -19.236212 -19.236212 -9.5935615e-05 -2.3634129e-05 3.2110618e-05 -0.00029628334 -19.236212 0 1410800 -19.236212 -19.236212 9.073087e-05 9.7998839e-05 0.00011956891 5.4624864e-05 -19.236212 0 1410900 -19.236212 -19.236212 -3.5851766e-08 -4.3531453e-06 -7.1363519e-06 1.1381942e-05 -19.236212 0 1411000 -19.236212 -19.236212 1.5531281e-08 2.4640985e-08 6.5106463e-10 2.1301795e-08 -19.236212 0 1411100 -19.236212 -19.236212 1.6884886e-09 1.076387e-09 2.6993089e-09 1.28977e-09 -19.236212 0 1411190 -19.236212 -19.236212 -3.6196375e-11 -1.2958127e-10 -5.8624238e-11 7.9616379e-11 -19.236212 0 Loop time of 8.26392 on 1 procs for 1295 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2354998417 -19.2362123892 -19.2362123892 Force two-norm initial, final = 0.13596 8.17441e-13 Force max component initial, final = 0.132504 5.45406e-13 Final line search alpha, max atom move = 1 5.45406e-13 Iterations, force evaluations = 1295 2587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9584 | 7.9584 | 7.9584 | 0.0 | 96.30 Neigh | 0.054503 | 0.054503 | 0.054503 | 0.0 | 0.66 Comm | 0.064762 | 0.064762 | 0.064762 | 0.0 | 0.78 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0015092 | 0.0015092 | 0.0015092 | 0.0 | 0.02 Other | | 0.1845 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411190 -19.245536 -19.245536 -11.429162 3.4460493 -3.2490016 -34.484533 -19.245536 0 1411200 -19.246121 -19.246121 1.4889218 11.301517 11.580889 -18.415641 -19.246121 0 1411300 -19.246374 -19.246374 0.038432636 0.022063673 0.034164872 0.059069361 -19.246374 0 1411400 -19.246387 -19.246387 0.058348545 0.06822407 -0.026443467 0.13326503 -19.246387 0 1411500 -19.246388 -19.246388 -0.021585757 0.04833858 -0.084824367 -0.028271485 -19.246388 0 1411600 -19.246388 -19.246388 0.0066569422 0.012656122 0.018267522 -0.010952818 -19.246388 0 1411700 -19.246388 -19.246388 -5.490025e-05 -0.0031744088 -0.001162475 0.0041721831 -19.246388 0 1411800 -19.246388 -19.246388 -0.0071996248 -0.0086104194 -0.0038237393 -0.0091647157 -19.246388 0 1411900 -19.246388 -19.246388 -0.0020258427 -0.0018097468 -0.0022522352 -0.0020155461 -19.246388 0 1411911 -19.246388 -19.246388 6.9796635e-07 1.3562349e-05 -1.2704089e-05 1.2356387e-06 -19.246388 0 Loop time of 4.60315 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2455355498 -19.2463884406 -19.2463884406 Force two-norm initial, final = 0.148873 2.38961e-07 Force max component initial, final = 0.145157 5.70588e-08 Final line search alpha, max atom move = 0.5 2.85294e-08 Iterations, force evaluations = 721 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3963 | 4.3963 | 4.3963 | 0.0 | 95.51 Neigh | 0.064398 | 0.064398 | 0.064398 | 0.0 | 1.40 Comm | 0.038877 | 0.038877 | 0.038877 | 0.0 | 0.84 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.02 Other | | 0.1025 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 74 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411911 -19.255994 -19.255994 -11.670421 3.3119949 -3.6432765 -34.679983 -19.255994 0 1412000 -19.256848 -19.256848 0.15033594 1.352031 0.38216214 -1.2831854 -19.256848 0 1412100 -19.256869 -19.256869 0.61841283 0.6494107 0.93054804 0.27527976 -19.256869 0 1412200 -19.256873 -19.256873 -0.20925179 -0.31211034 -0.37971504 0.064070023 -19.256873 0 1412300 -19.256878 -19.256878 -0.46269181 -0.48380419 -0.26270149 -0.64156975 -19.256878 0 1412400 -19.256879 -19.256879 -0.018169245 -0.045854556 -0.010439989 0.0017868095 -19.256879 0 1412500 -19.256879 -19.256879 0.0020387515 -0.0045863857 -0.00014389384 0.010846534 -19.256879 0 1412600 -19.256879 -19.256879 -2.6097013e-05 0.0021377092 0.00084885615 -0.0030648564 -19.256879 0 1412664 -19.256879 -19.256879 -0.0011072184 -0.0022347523 -0.00049531354 -0.00059158937 -19.256879 0 Loop time of 4.63211 on 1 procs for 753 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2559936959 -19.256878671 -19.256878671 Force two-norm initial, final = 0.149826 1.33483e-05 Force max component initial, final = 0.145919 9.39784e-06 Final line search alpha, max atom move = 1 9.39784e-06 Iterations, force evaluations = 753 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4439 | 4.4439 | 4.4439 | 0.0 | 95.94 Neigh | 0.045744 | 0.045744 | 0.045744 | 0.0 | 0.99 Comm | 0.038039 | 0.038039 | 0.038039 | 0.0 | 0.82 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.02 Other | | 0.1035 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412664 -19.26583 -19.26583 -10.757407 3.0549105 -3.7015344 -31.625596 -19.26583 0 1412700 -19.266538 -19.266538 -0.30692785 -1.2132922 -0.23238066 0.52488932 -19.266538 0 1412800 -19.266576 -19.266576 0.064163854 0.0063123896 0.099432149 0.086747022 -19.266576 0 1412900 -19.266576 -19.266576 0.057567816 0.13458807 -0.0043202828 0.042435662 -19.266576 0 1413000 -19.266576 -19.266576 0.0097691968 0.020018301 0.0036960557 0.0055932341 -19.266576 0 1413100 -19.266576 -19.266576 3.6504649e-05 0.00087391963 0.00022018823 -0.00098459392 -19.266576 0 1413200 -19.266576 -19.266576 0.0013294737 0.0014642449 0.0012929896 0.0012311868 -19.266576 0 1413300 -19.266576 -19.266576 3.9026211e-05 -0.00015810003 -1.4739196e-05 0.00028991786 -19.266576 0 1413370 -19.266576 -19.266576 -9.3873019e-08 -7.1501776e-08 -1.1277303e-07 -9.7344247e-08 -19.266576 0 Loop time of 4.47533 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2658299854 -19.266576489 -19.266576489 Force two-norm initial, final = 0.136827 2.11601e-08 Force max component initial, final = 0.133013 4.50343e-09 Final line search alpha, max atom move = 0.5 2.25172e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2901 | 4.2901 | 4.2901 | 0.0 | 95.86 Neigh | 0.047137 | 0.047137 | 0.047137 | 0.0 | 1.05 Comm | 0.036653 | 0.036653 | 0.036653 | 0.0 | 0.82 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.02 Other | | 0.1005 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43506 ave 43506 max 43506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43506 Ave neighs/atom = 375.052 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413370 -19.273507 -19.273507 -8.2594316 2.5236831 -3.0351064 -24.266871 -19.273507 0 1413400 -19.273885 -19.273885 -0.73335568 -2.8806672 1.2358645 -0.55526433 -19.273885 0 1413500 -19.273932 -19.273932 0.80857925 1.3229669 0.96533219 0.13743861 -19.273932 0 1413600 -19.273936 -19.273936 -0.16078183 0.14347242 -0.24825323 -0.3775647 -19.273936 0 1413700 -19.273937 -19.273937 0.058157984 0.13822748 -0.1176323 0.15387877 -19.273937 0 1413800 -19.273939 -19.273939 -0.053979598 -0.05771816 -0.062017667 -0.042202968 -19.273939 0 1413900 -19.273939 -19.273939 0.011589033 0.0051043244 0.035941809 -0.0062790339 -19.273939 0 1414000 -19.273939 -19.273939 -0.037253113 -0.037580825 -0.054737736 -0.019440778 -19.273939 0 1414100 -19.27394 -19.27394 -0.0033323831 -0.0029591804 0.021074674 -0.028112643 -19.27394 0 1414200 -19.27394 -19.27394 0.0081090913 0.0081922016 0.005772497 0.010362575 -19.27394 0 1414300 -19.27394 -19.27394 -0.0018561083 -0.00086120727 -0.0016958757 -0.003011242 -19.27394 0 1414400 -19.27394 -19.27394 0.0022614225 0.0020553121 -0.00073614304 0.0054650985 -19.27394 0 1414500 -19.27394 -19.27394 -0.00012269578 -6.3117795e-05 6.7354857e-05 -0.00037232442 -19.27394 0 1414600 -19.27394 -19.27394 0.0001537263 0.00031537702 0.00033123738 -0.00018543551 -19.27394 0 1414700 -19.27394 -19.27394 0.00016681212 0.0001713064 0.00013555146 0.00019357852 -19.27394 0 1414778 -19.27394 -19.27394 -9.800667e-08 -4.235259e-09 -1.2812996e-07 -1.6165479e-07 -19.27394 0 Loop time of 8.79338 on 1 procs for 1408 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2735071496 -19.2739395698 -19.2739395698 Force two-norm initial, final = 0.105134 3.7685e-08 Force max component initial, final = 0.102026 9.37453e-09 Final line search alpha, max atom move = 0.5 4.68726e-09 Iterations, force evaluations = 1408 2814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4866 | 8.4866 | 8.4866 | 0.0 | 96.51 Neigh | 0.041595 | 0.041595 | 0.041595 | 0.0 | 0.47 Comm | 0.067578 | 0.067578 | 0.067578 | 0.0 | 0.77 Output | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.00 Modify | 0.001601 | 0.001601 | 0.001601 | 0.0 | 0.02 Other | | 0.1957 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43506 ave 43506 max 43506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43506 Ave neighs/atom = 375.052 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414778 -19.277223 -19.277223 -3.8203672 1.7528287 -1.9126613 -11.301269 -19.277223 0 1414800 -19.277306 -19.277306 -0.83831005 -0.32831327 -1.1118287 -1.0747882 -19.277306 0 1414900 -19.277316 -19.277316 0.039825672 0.037473061 0.056594284 0.025409672 -19.277316 0 1415000 -19.277316 -19.277316 0.0014063531 0.01033924 -0.021985171 0.01586499 -19.277316 0 1415100 -19.277316 -19.277316 -0.00076566221 -0.0011856438 -3.8062471e-05 -0.0010732803 -19.277316 0 1415200 -19.277316 -19.277316 0.0004690898 0.0006655598 0.00028049098 0.00046121861 -19.277316 0 1415300 -19.277316 -19.277316 -0.00027411224 -0.00029730137 -0.00014696524 -0.00037807011 -19.277316 0 1415359 -19.277316 -19.277316 0.00039097199 0.00054550005 0.00044468151 0.0001827344 -19.277316 0 Loop time of 3.7113 on 1 procs for 581 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2772233099 -19.2773164822 -19.2773164822 Force two-norm initial, final = 0.0495788 3.06357e-06 Force max component initial, final = 0.0475017 2.2924e-06 Final line search alpha, max atom move = 1 2.2924e-06 Iterations, force evaluations = 581 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5887 | 3.5887 | 3.5887 | 0.0 | 96.70 Neigh | 0.011321 | 0.011321 | 0.011321 | 0.0 | 0.31 Comm | 0.027982 | 0.027982 | 0.027982 | 0.0 | 0.75 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.02 Other | | 0.08248 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415359 -19.275709 -19.275709 1.9593695 0.83495299 -0.36679265 5.4099481 -19.275709 0 1415400 -19.275727 -19.275727 -0.014399165 0.22522083 0.2776335 -0.54605183 -19.275727 0 1415500 -19.275728 -19.275728 -0.018518492 -0.00014451147 -0.0053798775 -0.050031086 -19.275728 0 1415600 -19.275728 -19.275728 -0.017330963 -0.0082352912 -0.0081876758 -0.035569921 -19.275728 0 1415700 -19.275729 -19.275729 -0.0081417738 -0.015304087 -0.022470068 0.013348834 -19.275729 0 1415800 -19.275729 -19.275729 0.0010739971 -0.0088477602 0.013243011 -0.0011732594 -19.275729 0 1415853 -19.275729 -19.275729 -5.2820926e-06 0.00052167813 -0.00041363324 -0.00012389116 -19.275729 0 Loop time of 3.10493 on 1 procs for 494 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.275708566 -19.2757285158 -19.2757285158 Force two-norm initial, final = 0.0234588 3.05135e-06 Force max component initial, final = 0.0227365 2.19261e-06 Final line search alpha, max atom move = 1 2.19261e-06 Iterations, force evaluations = 494 987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0065 | 3.0065 | 3.0065 | 0.0 | 96.83 Neigh | 0.0050595 | 0.0050595 | 0.0050595 | 0.0 | 0.16 Comm | 0.023343 | 0.023343 | 0.023343 | 0.0 | 0.75 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.02 Other | | 0.06938 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415853 -19.269174 -19.269174 7.6448023 -0.49264913 1.1527873 22.274269 -19.269174 0 1415900 -19.269484 -19.269484 0.88129994 0.75509364 0.9779019 0.91090428 -19.269484 0 1416000 -19.269498 -19.269498 0.11101472 0.14634598 0.021578611 0.16511957 -19.269498 0 1416100 -19.269498 -19.269498 -0.021494432 0.032145563 -0.099697661 0.0030688038 -19.269498 0 1416200 -19.269499 -19.269499 -0.056421056 0.032974835 -0.14851704 -0.053720956 -19.269499 0 1416300 -19.269499 -19.269499 0.0095127821 0.0041001063 0.023843578 0.00059466186 -19.269499 0 1416400 -19.269499 -19.269499 4.237846e-05 8.0285879e-05 -1.2793668e-05 5.9643169e-05 -19.269499 0 1416500 -19.269499 -19.269499 5.3123799e-05 0.0001210525 -6.7720031e-05 0.00010603893 -19.269499 0 1416559 -19.269499 -19.269499 -9.4853059e-09 -7.9010807e-09 2.2318281e-07 -2.4373765e-07 -19.269499 0 Loop time of 4.40389 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2691741706 -19.2694992343 -19.2694992343 Force two-norm initial, final = 0.095464 3.02843e-08 Force max component initial, final = 0.093618 5.4326e-09 Final line search alpha, max atom move = 0.5 2.7163e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.243 | 4.243 | 4.243 | 0.0 | 96.35 Neigh | 0.028079 | 0.028079 | 0.028079 | 0.0 | 0.64 Comm | 0.034498 | 0.034498 | 0.034498 | 0.0 | 0.78 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.02 Other | | 0.09735 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416559 -19.259255 -19.259255 12.004688 -1.8966422 2.4217279 35.488977 -19.259255 0 1416600 -19.259975 -19.259975 -0.91833186 3.2912892 -5.2774367 -0.76884811 -19.259975 0 1416700 -19.260027 -19.260027 0.4465998 0.42320963 0.55921063 0.35737915 -19.260027 0 1416800 -19.260029 -19.260029 0.069178308 -0.0083578129 0.082905486 0.13298725 -19.260029 0 1416900 -19.260031 -19.260031 0.32012054 -0.020099142 0.55560952 0.42485123 -19.260031 0 1417000 -19.260034 -19.260034 0.0034255627 0.0023529657 -0.0065433638 0.014467086 -19.260034 0 1417100 -19.260034 -19.260034 0.0013145239 0.0018239034 0.0010289487 0.0010907196 -19.260034 0 1417200 -19.260034 -19.260034 0.0001898964 -0.00022330494 0.00074692095 4.6073196e-05 -19.260034 0 1417265 -19.260034 -19.260034 -1.5864197e-09 -9.0402831e-07 4.4458326e-07 4.5468579e-07 -19.260034 0 Loop time of 4.4927 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.259254812 -19.260033664 -19.260033664 Force two-norm initial, final = 0.152392 7.20982e-08 Force max component initial, final = 0.149192 1.30043e-08 Final line search alpha, max atom move = 0.5 6.50213e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3235 | 4.3235 | 4.3235 | 0.0 | 96.23 Neigh | 0.031307 | 0.031307 | 0.031307 | 0.0 | 0.70 Comm | 0.035603 | 0.035603 | 0.035603 | 0.0 | 0.79 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.02 Other | | 0.1013 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417265 -19.247937 -19.247937 14.373396 -2.5461543 3.0424208 42.623923 -19.247937 0 1417300 -19.248957 -19.248957 -0.62118236 -0.5041429 -0.91778378 -0.44162041 -19.248957 0 1417400 -19.249024 -19.249024 0.19628917 0.08799136 0.24938301 0.25149313 -19.249024 0 1417500 -19.249024 -19.249024 0.02150406 0.02937743 -0.0036987052 0.038833455 -19.249024 0 1417600 -19.249024 -19.249024 0.023915695 0.0024931304 0.075023932 -0.0057699785 -19.249024 0 1417700 -19.249024 -19.249024 0.0034452934 -0.0011921141 0.0098582288 0.0016697654 -19.249024 0 1417800 -19.249024 -19.249024 -0.0053470599 0.00054128124 -0.011277473 -0.0053049881 -19.249024 0 1417900 -19.249024 -19.249024 0.01043258 -0.00070313973 0.021063092 0.010937789 -19.249024 0 1418000 -19.249024 -19.249024 -0.0027838271 -0.00054884292 -0.0048666564 -0.0029359819 -19.249024 0 1418100 -19.249024 -19.249024 -0.0017584301 -0.0032021062 -0.0011561748 -0.00091700934 -19.249024 0 1418200 -19.249024 -19.249024 -0.00098169925 -0.0043656523 0.0019934752 -0.00057292068 -19.249024 0 1418300 -19.249024 -19.249024 -0.00061907502 0.00057408265 0.0010173979 -0.0034487056 -19.249024 0 1418400 -19.249024 -19.249024 0.00019540741 2.693667e-05 0.00037641674 0.00018286881 -19.249024 0 1418500 -19.249024 -19.249024 1.5289238e-05 -6.8011181e-06 0.00011065619 -5.7987358e-05 -19.249024 0 1418600 -19.249024 -19.249024 -1.4254823e-06 3.3967706e-06 -4.4328635e-06 -3.2403541e-06 -19.249024 0 1418688 -19.249024 -19.249024 -1.229825e-08 -4.7211447e-08 2.3317817e-07 -2.2286148e-07 -19.249024 0 Loop time of 9.00315 on 1 procs for 1423 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2479370643 -19.2490244822 -19.2490244822 Force two-norm initial, final = 0.183144 3.07675e-09 Force max component initial, final = 0.179249 9.80949e-10 Final line search alpha, max atom move = 0.5 4.90475e-10 Iterations, force evaluations = 1423 2841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6896 | 8.6896 | 8.6896 | 0.0 | 96.52 Neigh | 0.039093 | 0.039093 | 0.039093 | 0.0 | 0.43 Comm | 0.069718 | 0.069718 | 0.069718 | 0.0 | 0.77 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.0016513 | 0.0016513 | 0.0016513 | 0.0 | 0.02 Other | | 0.2027 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418688 -19.23668 -19.23668 14.748655 -3.3819472 3.3107048 44.317207 -19.23668 0 1418700 -19.237601 -19.237601 -9.3407677 -10.00287 -9.3044638 -8.7149697 -19.237601 0 1418800 -19.237827 -19.237827 0.10351784 0.14247842 0.18306451 -0.014989411 -19.237827 0 1418900 -19.23783 -19.23783 0.039808152 -0.10759136 0.15693577 0.070080044 -19.23783 0 1419000 -19.23783 -19.23783 0.023262476 0.041436572 0.00027139539 0.02807946 -19.23783 0 1419100 -19.237831 -19.237831 0.0089844149 0.0036332489 -0.0016439098 0.024963906 -19.237831 0 1419200 -19.237831 -19.237831 0.00051748636 -0.0017472454 -0.0008405556 0.0041402601 -19.237831 0 1419300 -19.237831 -19.237831 -0.00077431402 -0.0015890603 -0.0024236764 0.0016897946 -19.237831 0 1419366 -19.237831 -19.237831 8.1543672e-06 -2.7936375e-05 -2.6040578e-05 7.8440055e-05 -19.237831 0 Loop time of 4.22239 on 1 procs for 678 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2366795236 -19.2378305406 -19.2378305406 Force two-norm initial, final = 0.190687 5.16626e-07 Force max component initial, final = 0.186449 3.29991e-07 Final line search alpha, max atom move = 1 3.29991e-07 Iterations, force evaluations = 678 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0408 | 4.0408 | 4.0408 | 0.0 | 95.70 Neigh | 0.051767 | 0.051767 | 0.051767 | 0.0 | 1.23 Comm | 0.034908 | 0.034908 | 0.034908 | 0.0 | 0.83 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.02 Other | | 0.09392 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419366 -19.243436 -19.243436 -6.8299332 -1.4331131 1.3552221 -20.411909 -19.243436 0 1419400 -19.243705 -19.243705 -0.2315581 -0.89540936 -0.37589288 0.57662795 -19.243705 0 1419500 -19.243719 -19.243719 -0.68177712 -0.73052042 -0.2080332 -1.1067777 -19.243719 0 1419600 -19.243725 -19.243725 0.25115036 0.57260823 -0.26408821 0.44493105 -19.243725 0 1419700 -19.243726 -19.243726 -0.01661895 0.043488167 -0.029756383 -0.063588634 -19.243726 0 1419800 -19.243726 -19.243726 -0.003512618 -0.0044478937 -0.003370855 -0.0027191052 -19.243726 0 1419900 -19.243726 -19.243726 -0.0077577288 -0.011360171 -0.004286405 -0.0076266105 -19.243726 0 1420000 -19.243726 -19.243726 -1.3619475e-05 -5.2919995e-05 -0.00029457155 0.00030663312 -19.243726 0 1420014 -19.243726 -19.243726 9.061956e-05 -2.826132e-05 7.7044225e-05 0.00022307577 -19.243726 0 Loop time of 4.08158 on 1 procs for 648 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2434361131 -19.2437261596 -19.2437261596 Force two-norm initial, final = 0.0877465 1.33227e-06 Force max component initial, final = 0.0859143 9.38955e-07 Final line search alpha, max atom move = 1 9.38955e-07 Iterations, force evaluations = 648 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.915 | 3.915 | 3.915 | 0.0 | 95.92 Neigh | 0.040964 | 0.040964 | 0.040964 | 0.0 | 1.00 Comm | 0.033102 | 0.033102 | 0.033102 | 0.0 | 0.81 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.00 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.02 Other | | 0.09154 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420014 -19.232427 -19.232427 13.581503 -4.0733714 3.7064123 41.111469 -19.232427 0 1420100 -19.233401 -19.233401 -0.11051031 -0.065752142 -0.22144332 -0.044335468 -19.233401 0 1420200 -19.233416 -19.233416 -0.22138692 -0.34123309 -0.43269841 0.10977075 -19.233416 0 1420300 -19.233416 -19.233416 -0.061634294 -0.0037285166 0.012089466 -0.19326383 -19.233416 0 1420400 -19.233416 -19.233416 -0.0091239428 -0.00079728626 -0.0029905647 -0.023583977 -19.233416 0 1420500 -19.233416 -19.233416 -0.00055188269 -0.004064988 0.0072434748 -0.0048341348 -19.233416 0 1420600 -19.233416 -19.233416 0.0016590668 -0.00071759846 0.0062021498 -0.00050735107 -19.233416 0 1420683 -19.233416 -19.233416 0.00033626461 -0.0002560673 0.0010104528 0.0002544083 -19.233416 0 Loop time of 4.18168 on 1 procs for 669 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.232426813 -19.2334161357 -19.2334161357 Force two-norm initial, final = 0.177427 4.60125e-06 Force max component initial, final = 0.172998 4.25357e-06 Final line search alpha, max atom move = 1 4.25357e-06 Iterations, force evaluations = 669 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0121 | 4.0121 | 4.0121 | 0.0 | 95.94 Neigh | 0.040115 | 0.040115 | 0.040115 | 0.0 | 0.96 Comm | 0.034293 | 0.034293 | 0.034293 | 0.0 | 0.82 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.02 Other | | 0.09428 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420683 -19.223349 -19.223349 12.144327 -3.9770638 3.2858997 37.124146 -19.223349 0 1420700 -19.224037 -19.224037 -1.4783993 -0.36848486 -2.3047239 -1.7619892 -19.224037 0 1420800 -19.224154 -19.224154 -0.23582047 -0.18611271 -0.64727861 0.1259299 -19.224154 0 1420900 -19.224158 -19.224158 0.0086433331 -0.029061076 -0.03995841 0.094949486 -19.224158 0 1421000 -19.224158 -19.224158 8.3152896e-05 1.1775895e-06 0.00018073972 6.7541377e-05 -19.224158 0 1421061 -19.224158 -19.224158 -2.4386258e-05 -1.1086833e-07 -5.3384773e-05 -1.9663132e-05 -19.224158 0 Loop time of 2.44895 on 1 procs for 378 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2233488626 -19.22415785 -19.22415785 Force two-norm initial, final = 0.160371 7.81888e-07 Force max component initial, final = 0.156286 2.24816e-07 Final line search alpha, max atom move = 0.5 1.12408e-07 Iterations, force evaluations = 378 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3262 | 2.3262 | 2.3262 | 0.0 | 94.99 Neigh | 0.047397 | 0.047397 | 0.047397 | 0.0 | 1.94 Comm | 0.020996 | 0.020996 | 0.020996 | 0.0 | 0.86 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.02 Other | | 0.05386 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421061 -19.215644 -19.215644 10.558549 -3.2969609 2.799542 32.173067 -19.215644 0 1421100 -19.216212 -19.216212 -0.49891751 -0.52308505 -0.45214398 -0.5215235 -19.216212 0 1421200 -19.216247 -19.216247 0.26820383 0.10763228 0.4723197 0.22465953 -19.216247 0 1421300 -19.216247 -19.216247 0.066633159 0.14823708 0.072489435 -0.020827035 -19.216247 0 1421400 -19.216248 -19.216248 0.0066249051 -0.005723415 0.033093088 -0.0074949571 -19.216248 0 1421500 -19.216248 -19.216248 -0.0063475581 0.011037483 -0.01433056 -0.015749596 -19.216248 0 1421600 -19.216248 -19.216248 0.00013080268 0.00043310282 -0.00012247191 8.1777109e-05 -19.216248 0 1421700 -19.216248 -19.216248 -0.0002672249 -0.00047319061 -0.00097829004 0.00064980595 -19.216248 0 1421770 -19.216248 -19.216248 -5.5701521e-09 6.4607333e-06 -4.9645479e-06 -1.5128958e-06 -19.216248 0 Loop time of 4.47392 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2156436426 -19.2162481993 -19.2162481993 Force two-norm initial, final = 0.138888 1.58838e-07 Force max component initial, final = 0.135495 3.7351e-08 Final line search alpha, max atom move = 0.5 1.86755e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3043 | 4.3043 | 4.3043 | 0.0 | 96.21 Neigh | 0.034039 | 0.034039 | 0.034039 | 0.0 | 0.76 Comm | 0.035149 | 0.035149 | 0.035149 | 0.0 | 0.79 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.02 Other | | 0.09945 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421770 -19.209413 -19.209413 8.5029993 -2.8878762 2.187537 26.209337 -19.209413 0 1421800 -19.209776 -19.209776 0.32463592 0.15782332 0.49631355 0.3197709 -19.209776 0 1421900 -19.209818 -19.209818 -0.10874129 -0.027880498 0.11869126 -0.41703463 -19.209818 0 1422000 -19.209819 -19.209819 -0.30555241 -0.36417664 -0.34469629 -0.2077843 -19.209819 0 1422100 -19.20982 -19.20982 0.12018941 0.30337841 0.0098843907 0.047305429 -19.20982 0 1422200 -19.209821 -19.209821 -0.065549168 -0.013763856 -0.092380274 -0.090503374 -19.209821 0 1422300 -19.209821 -19.209821 -0.03921969 -0.033839076 -0.049210788 -0.034609205 -19.209821 0 1422400 -19.209821 -19.209821 -0.0021492573 -0.0046617159 -0.001896794 0.00011073796 -19.209821 0 1422500 -19.209821 -19.209821 -7.9135759e-05 -0.0015765383 -0.00024089966 0.0015800307 -19.209821 0 1422507 -19.209821 -19.209821 8.5722901e-05 0.0009714323 -0.0005134354 -0.0002008282 -19.209821 0 Loop time of 4.61049 on 1 procs for 737 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.209413378 -19.2098207665 -19.2098207665 Force two-norm initial, final = 0.11321 4.73088e-06 Force max component initial, final = 0.110418 4.09392e-06 Final line search alpha, max atom move = 1 4.09392e-06 Iterations, force evaluations = 737 1471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4408 | 4.4408 | 4.4408 | 0.0 | 96.32 Neigh | 0.030146 | 0.030146 | 0.030146 | 0.0 | 0.65 Comm | 0.036001 | 0.036001 | 0.036001 | 0.0 | 0.78 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.00 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.02 Other | | 0.1025 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422507 -19.204677 -19.204677 6.4585057 -2.2832195 1.6621346 19.996602 -19.204677 0 1422600 -19.204911 -19.204911 -0.15636288 -0.2541097 -0.54780538 0.33282644 -19.204911 0 1422700 -19.204912 -19.204912 -0.080553294 -0.20447374 0.072379491 -0.10956563 -19.204912 0 1422800 -19.204915 -19.204915 -0.024715141 -0.055896464 -0.050369897 0.032120937 -19.204915 0 1422900 -19.204915 -19.204915 0.0036722506 0.018360031 -0.0087681525 0.0014248738 -19.204915 0 1423000 -19.204915 -19.204915 0.0030849794 0.0011662893 0.002937094 0.0051515548 -19.204915 0 1423100 -19.204915 -19.204915 -0.00011198068 -4.8277004e-05 -0.00023980502 -4.7860021e-05 -19.204915 0 1423200 -19.204915 -19.204915 -2.7793307e-05 3.8722434e-06 -5.3138057e-05 -3.4114107e-05 -19.204915 0 1423300 -19.204915 -19.204915 3.3247195e-05 7.0619381e-06 4.3116984e-05 4.9562664e-05 -19.204915 0 1423400 -19.204915 -19.204915 -3.7943282e-07 3.3414537e-07 -8.9435358e-07 -5.7809024e-07 -19.204915 0 1423497 -19.204915 -19.204915 3.1708749e-08 4.2144988e-08 2.7600765e-08 2.5380493e-08 -19.204915 0 Loop time of 6.13271 on 1 procs for 990 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2046766634 -19.2049149932 -19.2049149932 Force two-norm initial, final = 0.0864153 2.37939e-10 Force max component initial, final = 0.0842687 1.7765e-10 Final line search alpha, max atom move = 1 1.7765e-10 Iterations, force evaluations = 990 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9284 | 5.9284 | 5.9284 | 0.0 | 96.67 Neigh | 0.019307 | 0.019307 | 0.019307 | 0.0 | 0.31 Comm | 0.04683 | 0.04683 | 0.04683 | 0.0 | 0.76 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.0010915 | 0.0010915 | 0.0010915 | 0.0 | 0.02 Other | | 0.1368 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423497 -19.201412 -19.201412 4.4296985 -1.7548085 1.1803779 13.863526 -19.201412 0 1423500 -19.20142 -19.20142 2.376677 1.4224679 1.0879673 4.6195958 -19.20142 0 1423600 -19.201527 -19.201527 0.0034150657 0.018926593 0.029077874 -0.037759269 -19.201527 0 1423700 -19.201527 -19.201527 0.015095932 0.021410315 0.016335682 0.0075418 -19.201527 0 1423800 -19.201527 -19.201527 -0.0058504932 -0.008354054 -0.0054492184 -0.0037482073 -19.201527 0 1423900 -19.201527 -19.201527 -0.0044845112 -0.0012460927 -0.0032527987 -0.0089546421 -19.201527 0 1424000 -19.201527 -19.201527 -0.00022048851 -0.0013844073 0.00031820064 0.00040474113 -19.201527 0 1424096 -19.201527 -19.201527 0.00031640001 -2.9417036e-05 0.00044182373 0.00053679334 -19.201527 0 Loop time of 3.67555 on 1 procs for 599 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2014124553 -19.2015272525 -19.2015272525 Force two-norm initial, final = 0.0599958 2.93725e-06 Force max component initial, final = 0.0584361 2.26263e-06 Final line search alpha, max atom move = 1 2.26263e-06 Iterations, force evaluations = 599 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5428 | 3.5428 | 3.5428 | 0.0 | 96.39 Neigh | 0.020232 | 0.020232 | 0.020232 | 0.0 | 0.55 Comm | 0.029151 | 0.029151 | 0.029151 | 0.0 | 0.79 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.02 Other | | 0.0825 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424096 -19.199614 -19.199614 2.5143159 -0.7310736 0.62895775 7.6450635 -19.199614 0 1424100 -19.199617 -19.199617 -2.3990932 -4.4694326 -4.723533 1.995686 -19.199617 0 1424200 -19.199648 -19.199648 -0.11685015 -0.029040939 -0.15304602 -0.16846349 -19.199648 0 1424300 -19.199648 -19.199648 -0.10201008 -0.053359882 -0.05507593 -0.19759443 -19.199648 0 1424400 -19.199649 -19.199649 -0.05075991 -0.17511913 0.066493317 -0.043653912 -19.199649 0 1424500 -19.199649 -19.199649 -0.0014057564 0.015976502 -0.012161183 -0.0080325887 -19.199649 0 1424600 -19.199649 -19.199649 0.00040632573 -0.0040829955 0.0024941248 0.0028078479 -19.199649 0 1424700 -19.199649 -19.199649 2.1164515e-06 -3.9573392e-05 -2.3361669e-06 4.8258913e-05 -19.199649 0 1424800 -19.199649 -19.199649 6.578713e-05 -0.00062452005 0.0002004798 0.00062140163 -19.199649 0 1424802 -19.199649 -19.199649 -4.0189302e-08 1.4149407e-06 -4.8351447e-07 -1.0519942e-06 -19.199649 0 Loop time of 4.43375 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1996137327 -19.1996493984 -19.1996493984 Force two-norm initial, final = 0.0329739 2.47241e-07 Force max component initial, final = 0.0322298 4.96701e-08 Final line search alpha, max atom move = 0.5 2.48351e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.292 | 4.292 | 4.292 | 0.0 | 96.80 Neigh | 0.0067985 | 0.0067985 | 0.0067985 | 0.0 | 0.15 Comm | 0.033789 | 0.033789 | 0.033789 | 0.0 | 0.76 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.02 Other | | 0.1002 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424802 -19.19926 -19.19926 0.57874465 -0.09872749 0.2137263 1.6212351 -19.19926 0 1424900 -19.199261 -19.199261 0.025476404 0.049860391 0.021865528 0.0047032943 -19.199261 0 1425000 -19.199261 -19.199261 0.0051473691 -0.0057655773 0.022628273 -0.0014205889 -19.199261 0 1425100 -19.199261 -19.199261 0.0044320673 -0.011421865 0.0053405308 0.019377536 -19.199261 0 1425200 -19.199261 -19.199261 0.0066981308 0.015747179 -0.0045555598 0.0089027736 -19.199261 0 1425300 -19.199261 -19.199261 -8.4835901e-05 -4.6215545e-05 -0.00016099449 -4.7297671e-05 -19.199261 0 1425400 -19.199261 -19.199261 9.9804077e-05 0.00068022474 -0.00038314901 2.3365007e-06 -19.199261 0 1425500 -19.199261 -19.199261 1.1908623e-05 1.9453601e-05 -5.9269966e-06 2.2199264e-05 -19.199261 0 1425508 -19.199261 -19.199261 6.8173577e-09 5.5696344e-08 4.207559e-09 -3.945183e-08 -19.199261 0 Loop time of 4.34528 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1992597937 -19.1992613972 -19.1992613972 Force two-norm initial, final = 0.00700718 3.63474e-08 Force max component initial, final = 0.00683537 7.53497e-09 Final line search alpha, max atom move = 0.5 3.76748e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2099 | 4.2099 | 4.2099 | 0.0 | 96.88 Neigh | 0.0031669 | 0.0031669 | 0.0031669 | 0.0 | 0.07 Comm | 0.033011 | 0.033011 | 0.033011 | 0.0 | 0.76 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.02 Other | | 0.09823 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425508 -19.200356 -19.200356 -1.4212639 0.53648149 -0.38430779 -4.4159655 -19.200356 0 1425600 -19.200368 -19.200368 -0.030150128 -0.10616965 -0.0069151148 0.022634383 -19.200368 0 1425700 -19.200368 -19.200368 -0.00072461848 -0.0097367096 0.013782366 -0.0062195117 -19.200368 0 1425800 -19.200368 -19.200368 0.0006573248 -0.0010223064 0.0082721972 -0.0052779164 -19.200368 0 1425897 -19.200368 -19.200368 2.97921e-06 -2.0372131e-05 2.225596e-05 7.0538004e-06 -19.200368 0 Loop time of 2.35058 on 1 procs for 389 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2003560923 -19.2003679851 -19.2003679851 Force two-norm initial, final = 0.0190926 7.63187e-07 Force max component initial, final = 0.0186188 1.76204e-07 Final line search alpha, max atom move = 0.5 8.81018e-08 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2747 | 2.2747 | 2.2747 | 0.0 | 96.77 Neigh | 0.003902 | 0.003902 | 0.003902 | 0.0 | 0.17 Comm | 0.01835 | 0.01835 | 0.01835 | 0.0 | 0.78 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.02 Other | | 0.05316 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425897 -19.202905 -19.202905 -3.1839217 1.2527259 -0.80598168 -9.9985095 -19.202905 0 1425900 -19.202909 -19.202909 0.85183576 -2.1299278 0.098836935 4.5865981 -19.202909 0 1426000 -19.202967 -19.202967 0.14706309 0.12782149 0.21580201 0.097565781 -19.202967 0 1426100 -19.202968 -19.202968 0.034619095 0.11740629 0.0034347745 -0.016983777 -19.202968 0 1426200 -19.202968 -19.202968 0.081957778 0.14065421 0.031480382 0.073738739 -19.202968 0 1426300 -19.202969 -19.202969 -0.0025839418 -0.022949244 0.026381308 -0.01118389 -19.202969 0 1426400 -19.202969 -19.202969 -0.00039560597 0.00086480253 -0.0028085009 0.00075688051 -19.202969 0 1426500 -19.202969 -19.202969 -2.3415946e-05 -6.1774002e-05 -3.5905232e-05 2.7431397e-05 -19.202969 0 1426600 -19.202969 -19.202969 -1.5432451e-06 -8.7648083e-07 7.189401e-07 -4.4721944e-06 -19.202969 0 1426669 -19.202969 -19.202969 -9.0688174e-08 6.9839083e-08 -2.6336813e-07 -7.8535476e-08 -19.202969 0 Loop time of 4.84577 on 1 procs for 772 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2029045321 -19.2029691139 -19.2029691139 Force two-norm initial, final = 0.0432578 1.70469e-09 Force max component initial, final = 0.0421538 1.11024e-09 Final line search alpha, max atom move = 0.5 5.55121e-10 Iterations, force evaluations = 772 1543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.683 | 4.683 | 4.683 | 0.0 | 96.64 Neigh | 0.016433 | 0.016433 | 0.016433 | 0.0 | 0.34 Comm | 0.036839 | 0.036839 | 0.036839 | 0.0 | 0.76 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.02 Other | | 0.1084 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426669 -19.206918 -19.206918 -5.120477 1.707889 -1.3875405 -15.681779 -19.206918 0 1426700 -19.207063 -19.207063 -0.23478281 -0.2912912 -0.0046837985 -0.40837342 -19.207063 0 1426800 -19.207077 -19.207077 0.012620835 0.025577309 0.027912156 -0.01562696 -19.207077 0 1426900 -19.207078 -19.207078 -0.057889533 -0.055456031 -0.072272581 -0.045939986 -19.207078 0 1427000 -19.207078 -19.207078 0.0092366415 0.022670175 0.010730299 -0.0056905496 -19.207078 0 1427100 -19.207078 -19.207078 0.0013829447 0.0098295657 -0.0091744036 0.0034936719 -19.207078 0 1427200 -19.207078 -19.207078 0.00012198001 0.00029094213 0.00031455294 -0.00023955506 -19.207078 0 1427300 -19.207078 -19.207078 -0.00013472667 0.00077986615 -0.00049054137 -0.00069350477 -19.207078 0 1427400 -19.207078 -19.207078 -4.6211954e-05 -0.00017847425 -0.00016203955 0.00020187794 -19.207078 0 1427500 -19.207078 -19.207078 -1.4906695e-05 -2.9886527e-05 -2.793594e-05 1.3102382e-05 -19.207078 0 1427600 -19.207078 -19.207078 -3.5740677e-06 -1.0666859e-05 -9.8949175e-06 9.839574e-06 -19.207078 0 1427700 -19.207078 -19.207078 -4.6619762e-06 -8.1641062e-06 -7.7943406e-06 1.9725181e-06 -19.207078 0 1427754 -19.207078 -19.207078 -1.0502096e-07 -5.7649985e-08 -1.9596622e-07 -6.1446678e-08 -19.207078 0 Loop time of 6.74656 on 1 procs for 1085 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2069179944 -19.2070780051 -19.2070780051 Force two-norm initial, final = 0.0677459 3.69415e-09 Force max component initial, final = 0.0661066 9.13197e-10 Final line search alpha, max atom move = 0.5 4.56598e-10 Iterations, force evaluations = 1085 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5186 | 6.5186 | 6.5186 | 0.0 | 96.62 Neigh | 0.024205 | 0.024205 | 0.024205 | 0.0 | 0.36 Comm | 0.051469 | 0.051469 | 0.051469 | 0.0 | 0.76 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.00 Modify | 0.0012095 | 0.0012095 | 0.0012095 | 0.0 | 0.02 Other | | 0.1508 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427754 -19.212413 -19.212413 -6.7371093 2.264541 -1.6820607 -20.793808 -19.212413 0 1427800 -19.212685 -19.212685 0.36100381 0.41584629 0.86656317 -0.19939803 -19.212685 0 1427900 -19.212704 -19.212704 0.34708108 0.26642365 0.70842511 0.066394465 -19.212704 0 1428000 -19.212704 -19.212704 -0.028916751 -0.028541725 -0.053685585 -0.0045229425 -19.212704 0 1428100 -19.212704 -19.212704 0.014403546 0.012010486 0.008743944 0.022456208 -19.212704 0 1428200 -19.212704 -19.212704 0.0025357937 0.0073593442 0.0065217364 -0.0062736995 -19.212704 0 1428300 -19.212704 -19.212704 -0.00053755924 -0.0012887911 1.644716e-05 -0.0003403338 -19.212704 0 1428400 -19.212704 -19.212704 6.487807e-05 4.5497825e-05 8.3163651e-05 6.5972734e-05 -19.212704 0 1428500 -19.212704 -19.212704 2.4043393e-05 -1.059611e-05 3.3775695e-05 4.8950595e-05 -19.212704 0 1428600 -19.212704 -19.212704 8.1604468e-06 6.6556442e-06 1.9237513e-06 1.5901945e-05 -19.212704 0 1428700 -19.212704 -19.212704 1.9090054e-06 3.9540623e-06 -1.2456196e-06 3.0185734e-06 -19.212704 0 1428800 -19.212704 -19.212704 1.093298e-06 4.6001256e-06 -4.6027066e-06 3.282475e-06 -19.212704 0 1428900 -19.212704 -19.212704 -9.2192986e-07 -1.3852416e-06 -1.0933312e-06 -2.8721675e-07 -19.212704 0 1429000 -19.212704 -19.212704 9.0872335e-10 1.6713085e-09 2.8177713e-09 -1.7629098e-09 -19.212704 0 1429004 -19.212704 -19.212704 7.7281859e-11 6.9285643e-10 3.9160848e-10 -8.5261933e-10 -19.212704 0 Loop time of 7.72915 on 1 procs for 1250 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2124128529 -19.2127044547 -19.2127044547 Force two-norm initial, final = 0.0897957 7.325e-12 Force max component initial, final = 0.0876395 3.59355e-12 Final line search alpha, max atom move = 1 3.59355e-12 Iterations, force evaluations = 1250 2495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4612 | 7.4612 | 7.4612 | 0.0 | 96.53 Neigh | 0.034396 | 0.034396 | 0.034396 | 0.0 | 0.45 Comm | 0.059734 | 0.059734 | 0.059734 | 0.0 | 0.77 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.001406 | 0.001406 | 0.001406 | 0.0 | 0.02 Other | | 0.1721 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429004 -19.219393 -19.219393 -8.4562357 2.6150306 -2.204606 -25.779132 -19.219393 0 1429100 -19.219829 -19.219829 -0.039937464 -0.86505063 0.94108021 -0.19584197 -19.219829 0 1429200 -19.219844 -19.219844 -0.4115804 -0.69078796 -0.075063518 -0.46888971 -19.219844 0 1429300 -19.219847 -19.219847 -0.067046384 0.023874274 -0.23050801 0.0054945802 -19.219847 0 1429400 -19.219849 -19.219849 0.048965478 0.054145035 0.10827252 -0.015521124 -19.219849 0 1429500 -19.21985 -19.21985 0.0081356887 0.0033938271 0.0076086395 0.013404599 -19.21985 0 1429600 -19.21985 -19.21985 0.0045251991 0.0089968379 0.0040223659 0.00055639335 -19.21985 0 1429700 -19.21985 -19.21985 0.0025558112 0.0024664089 -7.3537324e-05 0.0052745621 -19.21985 0 1429758 -19.21985 -19.21985 0.0011467059 0.0025982331 0.00054789383 0.00029399089 -19.21985 0 Loop time of 4.80292 on 1 procs for 754 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2193934129 -19.2198495784 -19.2198495784 Force two-norm initial, final = 0.11127 1.15071e-05 Force max component initial, final = 0.108623 1.09439e-05 Final line search alpha, max atom move = 1 1.09439e-05 Iterations, force evaluations = 754 1507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6145 | 4.6145 | 4.6145 | 0.0 | 96.08 Neigh | 0.043088 | 0.043088 | 0.043088 | 0.0 | 0.90 Comm | 0.038056 | 0.038056 | 0.038056 | 0.0 | 0.79 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.02 Other | | 0.1063 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429758 -19.227792 -19.227792 -9.749991 3.1184109 -2.4425502 -29.925834 -19.227792 0 1429800 -19.228379 -19.228379 -0.44882329 -0.92655364 -0.53952517 0.11960894 -19.228379 0 1429900 -19.22841 -19.22841 -0.15277109 -1.0365892 0.3505847 0.22769121 -19.22841 0 1430000 -19.228419 -19.228419 0.2839682 0.43307536 0.016652665 0.40217657 -19.228419 0 1430100 -19.228422 -19.228422 -0.13804186 -0.17212787 0.31747858 -0.55947628 -19.228422 0 1430200 -19.228426 -19.228426 -0.032798735 0.0097243798 0.050177189 -0.15829777 -19.228426 0 1430300 -19.228427 -19.228427 0.012411615 0.058776682 0.011172583 -0.032714421 -19.228427 0 1430400 -19.228427 -19.228427 0.011436309 0.018041981 0.018800887 -0.0025339402 -19.228427 0 1430500 -19.228427 -19.228427 0.0078399965 0.0071324092 0.0039708749 0.012416705 -19.228427 0 1430600 -19.228427 -19.228427 0.0030002636 0.0047284709 0.0032574191 0.0010149007 -19.228427 0 1430700 -19.228427 -19.228427 0.00055446151 0.0013896925 0.0021061131 -0.001832421 -19.228427 0 1430800 -19.228427 -19.228427 -8.9320908e-05 -6.7597795e-05 0.0001592356 -0.00035960053 -19.228427 0 1430833 -19.228427 -19.228427 -4.3849028e-07 7.4950298e-06 5.3018448e-06 -1.4112345e-05 -19.228427 0 Loop time of 6.80106 on 1 procs for 1075 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2277922701 -19.2284268112 -19.2284268112 Force two-norm initial, final = 0.12918 2.87073e-07 Force max component initial, final = 0.126055 9.45663e-08 Final line search alpha, max atom move = 0.5 4.72832e-08 Iterations, force evaluations = 1075 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5413 | 6.5413 | 6.5413 | 0.0 | 96.18 Neigh | 0.051356 | 0.051356 | 0.051356 | 0.0 | 0.76 Comm | 0.054202 | 0.054202 | 0.054202 | 0.0 | 0.80 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.00125 | 0.00125 | 0.00125 | 0.0 | 0.02 Other | | 0.1526 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430833 -19.237426 -19.237426 -10.873291 3.3499319 -2.678668 -33.291135 -19.237426 0 1430900 -19.238213 -19.238213 -0.72743107 -0.48742359 -0.87444545 -0.82042417 -19.238213 0 1431000 -19.238229 -19.238229 -0.052842551 0.20881735 -0.26407212 -0.10327288 -19.238229 0 1431100 -19.238229 -19.238229 -0.027869293 0.09796303 -0.055625262 -0.12594565 -19.238229 0 1431200 -19.23823 -19.23823 -0.011347712 -0.012194699 -0.0067268093 -0.015121629 -19.23823 0 1431300 -19.23823 -19.23823 0.0050545465 0.0092964981 0.008397442 -0.0025303008 -19.23823 0 1431400 -19.23823 -19.23823 0.0093275865 0.0099398829 0.016273429 0.0017694478 -19.23823 0 1431500 -19.23823 -19.23823 -0.00021121892 0.0030428209 -0.0059325231 0.0022560454 -19.23823 0 1431600 -19.23823 -19.23823 0.0028910651 0.0034722988 0.0029488638 0.0022520328 -19.23823 0 1431700 -19.23823 -19.23823 0.001631682 0.0015352774 0.0012569424 0.0021028262 -19.23823 0 1431800 -19.23823 -19.23823 0.0016842414 0.0021123643 0.0018614911 0.0010788689 -19.23823 0 1431862 -19.23823 -19.23823 0.00053882007 0.0011383752 0.00080953348 -0.00033144846 -19.23823 0 Loop time of 6.42618 on 1 procs for 1029 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2374259203 -19.2382296249 -19.2382296249 Force two-norm initial, final = 0.143639 8.46768e-06 Force max component initial, final = 0.140179 4.79097e-06 Final line search alpha, max atom move = 1 4.79097e-06 Iterations, force evaluations = 1029 2057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.186 | 6.186 | 6.186 | 0.0 | 96.26 Neigh | 0.043212 | 0.043212 | 0.043212 | 0.0 | 0.67 Comm | 0.051204 | 0.051204 | 0.051204 | 0.0 | 0.80 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.0011387 | 0.0011387 | 0.0011387 | 0.0 | 0.02 Other | | 0.1444 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 48 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431862 -19.247919 -19.247919 -11.69321 3.3040083 -3.0610605 -35.322578 -19.247919 0 1431900 -19.24873 -19.24873 2.9683939 1.0644212 6.6754378 1.1653227 -19.24873 0 1432000 -19.248831 -19.248831 -1.6020045 -2.613194 -1.5808994 -0.61192028 -19.248831 0 1432100 -19.248835 -19.248835 -0.1220334 -0.0704692 -0.15157082 -0.14406018 -19.248835 0 1432200 -19.248835 -19.248835 -0.030123485 -0.032016573 -0.0063314104 -0.052022471 -19.248835 0 1432300 -19.248835 -19.248835 0.0017055342 0.0017352422 0.0022968185 0.0010845419 -19.248835 0 1432400 -19.248835 -19.248835 -5.3626295e-05 -8.8027607e-05 0.0003884718 -0.00046132308 -19.248835 0 1432456 -19.248835 -19.248835 6.5652855e-05 -5.5220116e-05 -1.2486263e-05 0.00026466494 -19.248835 0 Loop time of 3.7593 on 1 procs for 594 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2479194914 -19.2488353946 -19.2488353946 Force two-norm initial, final = 0.152349 1.15262e-06 Force max component initial, final = 0.148672 1.11403e-06 Final line search alpha, max atom move = 1 1.11403e-06 Iterations, force evaluations = 594 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5777 | 3.5777 | 3.5777 | 0.0 | 95.17 Neigh | 0.064457 | 0.064457 | 0.064457 | 0.0 | 1.71 Comm | 0.032315 | 0.032315 | 0.032315 | 0.0 | 0.86 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.02 Other | | 0.08404 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43506 ave 43506 max 43506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43506 Ave neighs/atom = 375.052 Neighbor list builds = 68 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432456 -19.258542 -19.258542 -11.871671 2.8574311 -3.5382311 -34.934213 -19.258542 0 1432500 -19.259393 -19.259393 -0.41331629 0.17492251 1.0533465 -2.4682179 -19.259393 0 1432600 -19.259442 -19.259442 0.020275896 -0.27289608 -0.13031485 0.46403861 -19.259442 0 1432700 -19.259444 -19.259444 -0.10561433 -0.13595351 0.0057971385 -0.18668662 -19.259444 0 1432800 -19.259444 -19.259444 0.010483099 0.0052344398 -0.044843752 0.071058609 -19.259444 0 1432900 -19.259444 -19.259444 0.01967647 0.028522225 -0.032162883 0.062670067 -19.259444 0 1433000 -19.259444 -19.259444 0.0070845669 0.021602837 -0.02467804 0.024328904 -19.259444 0 1433100 -19.259444 -19.259444 -0.0054370621 -0.0048370532 -0.0085784272 -0.002895706 -19.259444 0 1433200 -19.259444 -19.259444 0.0065977278 0.020964389 0.0015749082 -0.0027461142 -19.259444 0 1433300 -19.259444 -19.259444 -0.0033517692 -0.0014142878 -0.0071944017 -0.0014466182 -19.259444 0 1433400 -19.259444 -19.259444 0.0013731507 0.0023010045 0.00075974449 0.001058703 -19.259444 0 1433500 -19.259444 -19.259444 -0.00039475396 -0.00016242466 -0.000546619 -0.00047521822 -19.259444 0 1433519 -19.259444 -19.259444 8.3940161e-06 8.1299072e-06 8.9452022e-06 8.106939e-06 -19.259444 0 Loop time of 6.66751 on 1 procs for 1063 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2585423673 -19.2594442598 -19.2594442598 Force two-norm initial, final = 0.150689 9.73866e-08 Force max component initial, final = 0.146975 3.76215e-08 Final line search alpha, max atom move = 0.5 1.88108e-08 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4132 | 6.4132 | 6.4132 | 0.0 | 96.19 Neigh | 0.050364 | 0.050364 | 0.050364 | 0.0 | 0.76 Comm | 0.053326 | 0.053326 | 0.053326 | 0.0 | 0.80 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0012293 | 0.0012293 | 0.0012293 | 0.0 | 0.02 Other | | 0.1491 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43514 ave 43514 max 43514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43514 Ave neighs/atom = 375.121 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433519 -19.268088 -19.268088 -10.178303 2.6386855 -2.9917572 -30.181837 -19.268088 0 1433600 -19.268765 -19.268765 -0.40129569 -2.3724592 0.87452572 0.29404639 -19.268765 0 1433700 -19.268776 -19.268776 0.01397292 -0.030357486 0.063170338 0.0091059097 -19.268776 0 1433800 -19.268776 -19.268776 0.017378923 0.0094781801 0.038341993 0.0043165968 -19.268776 0 1433900 -19.268776 -19.268776 -0.0051673978 -0.0027859793 -0.025203563 0.012487349 -19.268776 0 1434000 -19.268776 -19.268776 0.0075096058 0.0028683635 0.010728364 0.0089320894 -19.268776 0 1434100 -19.268776 -19.268776 2.7633301e-06 0.0076064325 -0.0020303161 -0.0055678264 -19.268776 0 1434188 -19.268776 -19.268776 0.00013886757 -8.6201919e-05 0.00088027905 -0.00037747442 -19.268776 0 Loop time of 4.14337 on 1 procs for 669 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2680875178 -19.2687759026 -19.2687759026 Force two-norm initial, final = 0.130263 5.43549e-06 Force max component initial, final = 0.126928 3.70096e-06 Final line search alpha, max atom move = 1 3.70096e-06 Iterations, force evaluations = 669 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9835 | 3.9835 | 3.9835 | 0.0 | 96.14 Neigh | 0.034804 | 0.034804 | 0.034804 | 0.0 | 0.84 Comm | 0.032802 | 0.032802 | 0.032802 | 0.0 | 0.79 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.02 Other | | 0.09139 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43506 ave 43506 max 43506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43506 Ave neighs/atom = 375.052 Neighbor list builds = 38 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434188 -19.274865 -19.274865 -7.1860812 1.7091992 -2.2368059 -21.030637 -19.274865 0 1434200 -19.275133 -19.275133 -1.1328308 0.17189694 -1.4210391 -2.1493503 -19.275133 0 1434300 -19.275192 -19.275192 0.28988251 -0.19422964 0.74714209 0.31673508 -19.275192 0 1434400 -19.275193 -19.275193 -0.090426385 -0.27279162 0.036519869 -0.035007404 -19.275193 0 1434500 -19.275193 -19.275193 -0.0096123581 0.037117264 -0.04603944 -0.019914898 -19.275193 0 1434600 -19.275193 -19.275193 -0.016711623 -0.052655255 0.00033125471 0.0021891301 -19.275193 0 1434700 -19.275193 -19.275193 -0.0070729295 -0.0024071281 -0.014550318 -0.0042613426 -19.275193 0 1434800 -19.275193 -19.275193 -0.0022770949 -0.0039424069 -0.00097476689 -0.0019141108 -19.275193 0 1434900 -19.275193 -19.275193 1.6193141e-05 -0.00045365614 0.00046371717 3.8518395e-05 -19.275193 0 1435000 -19.275193 -19.275193 -0.00015457109 -0.00028956067 -3.6732168e-05 -0.00013742042 -19.275193 0 1435100 -19.275193 -19.275193 -6.468511e-05 -5.8229591e-05 -6.3851924e-05 -7.1973814e-05 -19.275193 0 1435183 -19.275193 -19.275193 3.3178881e-06 -1.08621e-05 4.4256544e-05 -2.344078e-05 -19.275193 0 Loop time of 6.26889 on 1 procs for 995 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2748653747 -19.2751929011 -19.2751929011 Force two-norm initial, final = 0.0907731 2.16682e-07 Force max component initial, final = 0.0884129 1.86022e-07 Final line search alpha, max atom move = 1 1.86022e-07 Iterations, force evaluations = 995 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0418 | 6.0418 | 6.0418 | 0.0 | 96.38 Neigh | 0.038306 | 0.038306 | 0.038306 | 0.0 | 0.61 Comm | 0.048661 | 0.048661 | 0.048661 | 0.0 | 0.78 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.001143 | 0.001143 | 0.001143 | 0.0 | 0.02 Other | | 0.1387 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435183 -19.277134 -19.277134 -2.2672811 0.81354532 -0.93761526 -6.6777733 -19.277134 0 1435200 -19.277162 -19.277162 0.12408346 -1.1562808 1.4424238 0.086107293 -19.277162 0 1435300 -19.277165 -19.277165 -0.04627803 0.1173433 -0.33240024 0.07622285 -19.277165 0 1435400 -19.277166 -19.277166 0.11475956 -0.025303634 0.27329551 0.096286794 -19.277166 0 1435500 -19.277166 -19.277166 0.053688984 0.10859359 0.036422597 0.016050769 -19.277166 0 1435600 -19.277166 -19.277166 0.00035249279 0.0031275288 0.0010209752 -0.0030910256 -19.277166 0 1435700 -19.277166 -19.277166 -0.00074480544 -0.0010430437 0.0058075049 -0.0069988776 -19.277166 0 1435800 -19.277166 -19.277166 -0.00016732487 -0.0002202559 -0.0001431037 -0.00013861501 -19.277166 0 1435889 -19.277166 -19.277166 -7.3535922e-09 4.1662339e-08 -2.0667582e-07 1.429527e-07 -19.277166 0 Loop time of 4.43652 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2771341108 -19.2771662689 -19.2771662689 Force two-norm initial, final = 0.029052 3.86561e-08 Force max component initial, final = 0.0280669 9.32569e-09 Final line search alpha, max atom move = 0.5 4.66285e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.296 | 4.296 | 4.296 | 0.0 | 96.83 Neigh | 0.0083385 | 0.0083385 | 0.0083385 | 0.0 | 0.19 Comm | 0.033002 | 0.033002 | 0.033002 | 0.0 | 0.74 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.02 Other | | 0.09823 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435889 -19.274061 -19.274061 3.684485 -0.19462406 0.69616568 10.551913 -19.274061 0 1435900 -19.27412 -19.27412 -0.56596764 0.12373883 -2.0264205 0.20477876 -19.27412 0 1436000 -19.274135 -19.274135 -0.29111509 -0.17614223 -0.82183295 0.12462991 -19.274135 0 1436100 -19.274136 -19.274136 -0.059964796 -0.17372383 -0.028149698 0.021979143 -19.274136 0 1436200 -19.274136 -19.274136 -0.016780463 -0.053765799 0.014605282 -0.01118087 -19.274136 0 1436300 -19.274136 -19.274136 -0.0028678633 -0.0064929418 -0.00063312117 -0.0014775269 -19.274136 0 1436400 -19.274136 -19.274136 -0.0094776042 -0.013009339 0.0051058713 -0.020529345 -19.274136 0 1436500 -19.274136 -19.274136 -0.0005455564 0.00041104374 -0.00035047234 -0.0016972406 -19.274136 0 1436600 -19.274136 -19.274136 0.00066274916 0.0012440736 0.00011068578 0.00063348805 -19.274136 0 1436700 -19.274136 -19.274136 -3.7911557e-05 -1.502908e-05 -0.00027462222 0.00017591663 -19.274136 0 1436800 -19.274136 -19.274136 -2.5784047e-05 -0.000109767 5.2838907e-05 -2.0424042e-05 -19.274136 0 1436900 -19.274136 -19.274136 6.8372918e-05 6.1041959e-05 7.841011e-05 6.5666686e-05 -19.274136 0 1436946 -19.274136 -19.274136 -2.1703224e-08 -5.9181422e-08 8.3822866e-09 -1.4310537e-08 -19.274136 0 Loop time of 6.7065 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2740605752 -19.2741359459 -19.2741359459 Force two-norm initial, final = 0.0452505 1.19964e-08 Force max component initial, final = 0.044347 2.17165e-09 Final line search alpha, max atom move = 0.5 1.08582e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4963 | 6.4963 | 6.4963 | 0.0 | 96.87 Neigh | 0.0097146 | 0.0097146 | 0.0097146 | 0.0 | 0.14 Comm | 0.049845 | 0.049845 | 0.049845 | 0.0 | 0.74 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.0012317 | 0.0012317 | 0.0012317 | 0.0 | 0.02 Other | | 0.1491 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436946 -19.266407 -19.266407 8.9316339 -1.5901391 2.1394553 26.245585 -19.266407 0 1437000 -19.266836 -19.266836 -1.6035124 0.31308567 -2.4187822 -2.7048405 -19.266836 0 1437100 -19.266856 -19.266856 0.00093653278 -0.083891226 0.029833327 0.056867497 -19.266856 0 1437200 -19.266856 -19.266856 0.0057085515 0.0021202615 0.0055140761 0.009491317 -19.266856 0 1437300 -19.266856 -19.266856 2.7465083e-05 0.00015331143 -0.00012765221 5.6736028e-05 -19.266856 0 1437400 -19.266856 -19.266856 -0.0037966032 -0.0058868593 -0.0066714712 0.0011685208 -19.266856 0 1437500 -19.266856 -19.266856 0.0014931783 0.0024956672 0.0032603092 -0.0012764415 -19.266856 0 1437600 -19.266856 -19.266856 -0.0011845742 -0.0026443703 -0.0028005162 0.0018911638 -19.266856 0 1437700 -19.266856 -19.266856 -0.0001482307 0.00040497613 -0.00014005138 -0.00070961685 -19.266856 0 1437792 -19.266856 -19.266856 -4.5568105e-05 -2.9752724e-05 -0.00010077078 -6.1808053e-06 -19.266856 0 Loop time of 5.41675 on 1 procs for 846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2664065607 -19.2668557978 -19.2668557978 Force two-norm initial, final = 0.112891 5.57027e-07 Force max component initial, final = 0.110315 4.2365e-07 Final line search alpha, max atom move = 1 4.2365e-07 Iterations, force evaluations = 846 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2193 | 5.2193 | 5.2193 | 0.0 | 96.35 Neigh | 0.03254 | 0.03254 | 0.03254 | 0.0 | 0.60 Comm | 0.042429 | 0.042429 | 0.042429 | 0.0 | 0.78 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.02 Other | | 0.1214 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437792 -19.256074 -19.256074 12.583257 -2.8161055 3.1736814 37.392195 -19.256074 0 1437800 -19.256668 -19.256668 -1.6138674 -1.5799073 -1.4746244 -1.7870704 -19.256668 0 1437900 -19.256933 -19.256933 -0.049161024 -0.80819905 0.10451358 0.55620239 -19.256933 0 1438000 -19.256936 -19.256936 0.10747268 0.33093502 0.014910254 -0.023427251 -19.256936 0 1438100 -19.256936 -19.256936 0.0023556493 -0.0043290023 0.0094630243 0.0019329259 -19.256936 0 1438200 -19.256936 -19.256936 -0.013974996 -0.00047522408 -0.0039589479 -0.037490817 -19.256936 0 1438300 -19.256936 -19.256936 -0.011832126 -0.0097293668 -0.012603901 -0.013163111 -19.256936 0 1438400 -19.256936 -19.256936 -0.0017989225 -0.0024289505 -0.0035733462 0.00060552913 -19.256936 0 1438500 -19.256936 -19.256936 -0.00066484054 0.0027935917 -0.0043260902 -0.00046202309 -19.256936 0 1438600 -19.256936 -19.256936 0.00027584895 -0.0015720271 0.0022043141 0.00019525983 -19.256936 0 1438700 -19.256936 -19.256936 0.0012356242 -6.5595198e-05 -0.0016024106 0.0053748783 -19.256936 0 1438800 -19.256936 -19.256936 -0.00061956125 6.4690057e-06 -0.0010696553 -0.00079549744 -19.256936 0 1438839 -19.256936 -19.256936 0.00093133407 0.0010163109 0.0010483451 0.00072934625 -19.256936 0 Loop time of 6.58548 on 1 procs for 1047 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2560735482 -19.2569363482 -19.2569363482 Force two-norm initial, final = 0.161005 6.98957e-06 Force max component initial, final = 0.157208 4.40887e-06 Final line search alpha, max atom move = 1 4.40887e-06 Iterations, force evaluations = 1047 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3473 | 6.3473 | 6.3473 | 0.0 | 96.38 Neigh | 0.036606 | 0.036606 | 0.036606 | 0.0 | 0.56 Comm | 0.052179 | 0.052179 | 0.052179 | 0.0 | 0.79 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0012691 | 0.0012691 | 0.0012691 | 0.0 | 0.02 Other | | 0.1479 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438839 -19.244904 -19.244904 14.302807 -3.2111824 3.4490632 42.670542 -19.244904 0 1438900 -19.24594 -19.24594 0.073774629 0.16025353 0.12662004 -0.065549693 -19.24594 0 1439000 -19.245983 -19.245983 -0.035991454 -0.09392415 0.31894457 -0.33299478 -19.245983 0 1439100 -19.245984 -19.245984 -0.02997037 -0.07603099 -0.013887283 7.1630996e-06 -19.245984 0 1439200 -19.245986 -19.245986 -0.53641932 -0.091682711 -0.74903623 -0.76853903 -19.245986 0 1439300 -19.245986 -19.245986 -0.048689973 -0.076275718 0.036789349 -0.10658355 -19.245986 0 1439400 -19.245986 -19.245986 -0.013899334 0.0020128583 -0.023398529 -0.020312331 -19.245986 0 1439500 -19.245986 -19.245986 -0.0055693353 -0.0113808 0.00095746465 -0.0062846707 -19.245986 0 1439556 -19.245986 -19.245986 -0.00053335916 0.00066845242 -0.0015827753 -0.00068575461 -19.245986 0 Loop time of 4.47841 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2449037715 -19.2459862064 -19.2459862064 Force two-norm initial, final = 0.183655 8.17555e-06 Force max component initial, final = 0.179466 6.65931e-06 Final line search alpha, max atom move = 1 6.65931e-06 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3048 | 4.3048 | 4.3048 | 0.0 | 96.12 Neigh | 0.036699 | 0.036699 | 0.036699 | 0.0 | 0.82 Comm | 0.035899 | 0.035899 | 0.035899 | 0.0 | 0.80 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.00 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.02 Other | | 0.1001 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439556 -19.234117 -19.234117 14.187746 -3.8204839 3.5674061 42.816317 -19.234117 0 1439600 -19.235138 -19.235138 -0.99608261 -0.39909719 -1.1157687 -1.473382 -19.235138 0 1439700 -19.23519 -19.23519 0.1484468 0.1517612 0.090737844 0.20284137 -19.23519 0 1439800 -19.235191 -19.235191 0.010984992 0.040895748 0.01814312 -0.026083893 -19.235191 0 1439900 -19.235191 -19.235191 -0.00038186908 -0.0028274377 -0.00019719203 0.0018790225 -19.235191 0 1440000 -19.235191 -19.235191 0.00067170632 -0.0015187603 0.0023472321 0.0011866472 -19.235191 0 1440100 -19.235191 -19.235191 -0.00017761637 0.0012332636 -0.0030335579 0.0012674451 -19.235191 0 1440200 -19.235191 -19.235191 0.00029275408 0.002488149 -0.0021810394 0.00057115261 -19.235191 0 1440271 -19.235191 -19.235191 7.0096631e-07 4.3985673e-06 -7.8486089e-06 5.5529405e-06 -19.235191 0 Loop time of 4.53813 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2341166964 -19.2351912238 -19.2351912238 Force two-norm initial, final = 0.184543 7.40012e-07 Force max component initial, final = 0.180156 1.66194e-07 Final line search alpha, max atom move = 0.5 8.30971e-08 Iterations, force evaluations = 715 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3683 | 4.3683 | 4.3683 | 0.0 | 96.26 Neigh | 0.030831 | 0.030831 | 0.030831 | 0.0 | 0.68 Comm | 0.035879 | 0.035879 | 0.035879 | 0.0 | 0.79 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.02 Other | | 0.1021 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440271 -19.224386 -19.224386 13.115224 -3.7117494 3.1752521 39.882169 -19.224386 0 1440300 -19.225217 -19.225217 -2.0755918 -6.3229675 -3.0275212 3.1237134 -19.225217 0 1440400 -19.225296 -19.225296 -0.014590533 -0.33041598 0.31078308 -0.024138695 -19.225296 0 1440500 -19.225306 -19.225306 -0.038051852 0.3851898 0.24494476 -0.74429012 -19.225306 0 1440600 -19.22531 -19.22531 0.10737203 0.23621121 -0.108593 0.19449788 -19.22531 0 1440700 -19.22531 -19.22531 0.028547104 0.023483596 0.025966728 0.03619099 -19.22531 0 1440800 -19.22531 -19.22531 0.011877715 0.020989924 0.019091997 -0.0044487755 -19.22531 0 1440900 -19.22531 -19.22531 -0.0049932913 -0.0201023 -0.018101163 0.023223588 -19.22531 0 1441000 -19.22531 -19.22531 0.015507608 0.031341492 -0.0076366245 0.022817957 -19.22531 0 1441100 -19.22531 -19.22531 -0.0021831293 -0.0025966833 -0.0023072209 -0.0016454836 -19.22531 0 1441200 -19.22531 -19.22531 0.00084397956 0.00089364644 0.00075891868 0.00087937355 -19.22531 0 1441201 -19.22531 -19.22531 -0.00017990707 2.1570078e-05 -0.0012521067 0.00069081541 -19.22531 0 Loop time of 5.74165 on 1 procs for 930 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2243857694 -19.2253100283 -19.2253100283 Force two-norm initial, final = 0.171909 6.4785e-06 Force max component initial, final = 0.167884 5.27265e-06 Final line search alpha, max atom move = 1 5.27265e-06 Iterations, force evaluations = 930 1855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5143 | 5.5143 | 5.5143 | 0.0 | 96.04 Neigh | 0.050947 | 0.050947 | 0.050947 | 0.0 | 0.89 Comm | 0.046414 | 0.046414 | 0.046414 | 0.0 | 0.81 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.02 Other | | 0.1288 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441201 -19.216002 -19.216002 11.471597 -3.4070359 2.7691453 35.052681 -19.216002 0 1441300 -19.216714 -19.216714 -0.026334779 -0.033972231 0.01010458 -0.055136686 -19.216714 0 1441400 -19.216716 -19.216716 -0.0014612186 -0.019907847 0.020441954 -0.0049177627 -19.216716 0 1441500 -19.216716 -19.216716 -0.00013735026 -0.0030593558 0.0056245529 -0.0029772479 -19.216716 0 1441600 -19.216716 -19.216716 -0.00040257252 -0.00048243784 0.00064216837 -0.0013674481 -19.216716 0 1441700 -19.216716 -19.216716 1.2267762e-05 0.00024068837 9.3864865e-05 -0.00029774995 -19.216716 0 1441727 -19.216716 -19.216716 -0.00087662511 -0.0006236485 -0.0012568779 -0.0007493489 -19.216716 0 Loop time of 3.32071 on 1 procs for 526 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2160015867 -19.2167160762 -19.2167160762 Force two-norm initial, final = 0.151154 6.71956e-06 Force max component initial, final = 0.147615 5.29478e-06 Final line search alpha, max atom move = 1 5.29478e-06 Iterations, force evaluations = 526 1051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1848 | 3.1848 | 3.1848 | 0.0 | 95.91 Neigh | 0.035167 | 0.035167 | 0.035167 | 0.0 | 1.06 Comm | 0.02675 | 0.02675 | 0.02675 | 0.0 | 0.81 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.02 Other | | 0.07325 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441727 -19.209076 -19.209076 9.486361 -3.0798936 2.2541328 29.284844 -19.209076 0 1441800 -19.209569 -19.209569 -0.067210427 -0.090364999 -0.088716812 -0.022549469 -19.209569 0 1441900 -19.20958 -19.20958 0.0036107939 0.0040239304 0.0022825061 0.0045259452 -19.20958 0 1442000 -19.20958 -19.20958 0.0051466165 -0.0046612715 -0.016860475 0.036961596 -19.20958 0 1442100 -19.20958 -19.20958 0.0093538263 0.010986788 -0.0029199642 0.019994655 -19.20958 0 1442200 -19.20958 -19.20958 0.00029814392 0.00047161185 0.00053337016 -0.00011055024 -19.20958 0 1442300 -19.20958 -19.20958 -5.3262272e-06 3.9011609e-06 -8.3084938e-06 -1.1571349e-05 -19.20958 0 1442366 -19.20958 -19.20958 -8.3072199e-07 5.2533534e-06 4.5529949e-07 -8.2008189e-06 -19.20958 0 Loop time of 4.02107 on 1 procs for 639 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.20907622 -19.2095804204 -19.2095804204 Force two-norm initial, final = 0.126367 4.11775e-08 Force max component initial, final = 0.123372 3.45482e-08 Final line search alpha, max atom move = 1 3.45482e-08 Iterations, force evaluations = 639 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8581 | 3.8581 | 3.8581 | 0.0 | 95.95 Neigh | 0.040694 | 0.040694 | 0.040694 | 0.0 | 1.01 Comm | 0.032371 | 0.032371 | 0.032371 | 0.0 | 0.81 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.00 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.02 Other | | 0.08905 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442366 -19.203647 -19.203647 7.4422399 -2.4919525 1.7207267 23.097946 -19.203647 0 1442400 -19.203938 -19.203938 -0.40432579 -0.12569531 -0.3400283 -0.74725377 -19.203938 0 1442500 -19.203961 -19.203961 0.016729783 0.28430323 0.047218021 -0.2813319 -19.203961 0 1442600 -19.203961 -19.203961 0.071584689 0.068864121 0.093443039 0.052446908 -19.203961 0 1442700 -19.203962 -19.203962 -0.023600894 -0.015488338 0.017256616 -0.07257096 -19.203962 0 1442800 -19.203962 -19.203962 -0.047910185 -0.030432497 -0.072120227 -0.041177831 -19.203962 0 1442900 -19.203962 -19.203962 -0.025911133 -0.013122651 -0.034840448 -0.029770299 -19.203962 0 1443000 -19.203962 -19.203962 -0.015468888 -0.01775734 -0.014439095 -0.01421023 -19.203962 0 1443100 -19.203962 -19.203962 0.0017561139 -0.001117535 -0.00056312059 0.0069489972 -19.203962 0 1443200 -19.203962 -19.203962 0.0012462827 -0.0012035977 0.0014051347 0.0035373111 -19.203962 0 1443300 -19.203962 -19.203962 1.2995907e-05 8.2341448e-06 -1.4142805e-05 4.4896381e-05 -19.203962 0 1443400 -19.203962 -19.203962 2.3637686e-05 1.1851832e-05 2.2312564e-05 3.6748662e-05 -19.203962 0 1443500 -19.203962 -19.203962 -1.2093399e-07 -1.2983322e-07 -1.2047177e-07 -1.1249699e-07 -19.203962 0 1443600 -19.203962 -19.203962 8.9838853e-08 1.3351592e-07 5.8196107e-08 7.7804529e-08 -19.203962 0 1443700 -19.203962 -19.203962 -1.5108739e-07 -2.7804473e-07 -1.6667e-07 -8.5474501e-09 -19.203962 0 1443778 -19.203962 -19.203962 -2.1918246e-10 -4.4257981e-09 -1.4294495e-09 5.1977001e-09 -19.203962 0 Loop time of 8.84392 on 1 procs for 1412 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2036469163 -19.2039619965 -19.2039619965 Force two-norm initial, final = 0.099687 5.68015e-11 Force max component initial, final = 0.0973392 2.1904e-11 Final line search alpha, max atom move = 0.5 1.0952e-11 Iterations, force evaluations = 1412 2820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5449 | 8.5449 | 8.5449 | 0.0 | 96.62 Neigh | 0.032294 | 0.032294 | 0.032294 | 0.0 | 0.37 Comm | 0.067612 | 0.067612 | 0.067612 | 0.0 | 0.76 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.0015938 | 0.0015938 | 0.0015938 | 0.0 | 0.02 Other | | 0.1971 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443778 -19.199687 -19.199687 5.3283583 -2.0302571 1.2342034 16.781129 -19.199687 0 1443800 -19.199836 -19.199836 0.12522152 -0.44733597 0.23587991 0.58712062 -19.199836 0 1443900 -19.199855 -19.199855 0.03291818 0.034112044 0.050423442 0.014219053 -19.199855 0 1444000 -19.199856 -19.199856 0.023746556 0.018972943 0.055672098 -0.0034053732 -19.199856 0 1444100 -19.199856 -19.199856 -0.071156131 -0.056295946 -0.057929167 -0.099243279 -19.199856 0 1444200 -19.199856 -19.199856 -0.0024505508 -0.0047973568 -0.00096347882 -0.0015908167 -19.199856 0 1444300 -19.199856 -19.199856 -0.00088837053 -0.00067576695 -0.00088326994 -0.0011060747 -19.199856 0 1444353 -19.199856 -19.199856 -0.00038383283 -0.0013505085 1.0659562e-05 0.00018835041 -19.199856 0 Loop time of 3.60841 on 1 procs for 575 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1996868112 -19.1998556827 -19.1998556827 Force two-norm initial, final = 0.0725325 5.76173e-06 Force max component initial, final = 0.0707372 5.69399e-06 Final line search alpha, max atom move = 1 5.69399e-06 Iterations, force evaluations = 575 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.477 | 3.477 | 3.477 | 0.0 | 96.36 Neigh | 0.020079 | 0.020079 | 0.020079 | 0.0 | 0.56 Comm | 0.028622 | 0.028622 | 0.028622 | 0.0 | 0.79 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.00 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.02 Other | | 0.08192 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444353 -19.197189 -19.197189 3.471615 -1.2200379 0.86239382 10.772489 -19.197189 0 1444400 -19.197256 -19.197256 -0.5287136 -0.81383281 -0.00043317553 -0.77187482 -19.197256 0 1444500 -19.197258 -19.197258 0.017100847 0.01722093 0.0094997385 0.024581874 -19.197258 0 1444600 -19.197258 -19.197258 -0.0010876664 0.0057580564 -0.0003260821 -0.0086949734 -19.197258 0 1444700 -19.197258 -19.197258 0.00052751766 -0.012306245 0.027245576 -0.013356778 -19.197258 0 1444800 -19.197258 -19.197258 0.0069442628 0.0083403519 0.0040478639 0.0084445725 -19.197258 0 1444900 -19.197258 -19.197258 0.00044912274 0.0013797206 -7.4144677e-05 4.1792331e-05 -19.197258 0 1445000 -19.197258 -19.197258 -5.3149298e-05 -0.00029146216 0.00021241168 -8.0397418e-05 -19.197258 0 1445059 -19.197258 -19.197258 -1.6345476e-08 4.9654515e-08 1.0373616e-07 -2.024271e-07 -19.197258 0 Loop time of 4.40387 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1971888586 -19.1972582251 -19.1972582251 Force two-norm initial, final = 0.0465252 3.8518e-08 Force max component initial, final = 0.0454177 1.08254e-08 Final line search alpha, max atom move = 0.5 5.41272e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2554 | 4.2554 | 4.2554 | 0.0 | 96.63 Neigh | 0.014086 | 0.014086 | 0.014086 | 0.0 | 0.32 Comm | 0.034021 | 0.034021 | 0.034021 | 0.0 | 0.77 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.00 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.02 Other | | 0.09942 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445059 -19.196131 -19.196131 1.4462422 -0.52114658 0.33537638 4.5244967 -19.196131 0 1445100 -19.196143 -19.196143 -0.56216215 -0.6829735 -0.11477228 -0.88874067 -19.196143 0 1445200 -19.196144 -19.196144 0.036326998 0.056613514 0.044571738 0.007795743 -19.196144 0 1445300 -19.196144 -19.196144 0.015244481 0.011505932 0.0038021592 0.030425351 -19.196144 0 1445400 -19.196144 -19.196144 0.025034345 0.046187388 0.016727451 0.012188197 -19.196144 0 1445500 -19.196144 -19.196144 -0.0040277415 -0.0063437861 -0.00089686612 -0.0048425722 -19.196144 0 1445600 -19.196144 -19.196144 -0.0029606886 -0.0021727768 -0.0064164625 -0.00029282648 -19.196144 0 1445700 -19.196144 -19.196144 -0.00028304016 0.00041104867 -0.00052015086 -0.00074001828 -19.196144 0 1445777 -19.196144 -19.196144 -0.00011084627 -0.00015869618 0.0004848868 -0.00065872942 -19.196144 0 Loop time of 4.47069 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1961311235 -19.1961437767 -19.1961437767 Force two-norm initial, final = 0.0195455 3.53956e-06 Force max component initial, final = 0.0190781 2.77761e-06 Final line search alpha, max atom move = 1 2.77761e-06 Iterations, force evaluations = 718 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3295 | 4.3295 | 4.3295 | 0.0 | 96.84 Neigh | 0.005759 | 0.005759 | 0.005759 | 0.0 | 0.13 Comm | 0.03378 | 0.03378 | 0.03378 | 0.0 | 0.76 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.00 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.02 Other | | 0.1007 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445777 -19.196505 -19.196505 -0.48976582 0.11324499 -0.056809739 -1.5257327 -19.196505 0 1445800 -19.196506 -19.196506 0.055634003 0.02948786 -0.05322762 0.19064177 -19.196506 0 1445900 -19.196506 -19.196506 -0.010016805 -0.00082756614 -0.036291659 0.007068811 -19.196506 0 1446000 -19.196506 -19.196506 0.0005738324 0.0031585471 -0.015852658 0.014415608 -19.196506 0 1446100 -19.196506 -19.196506 0.0083797018 -0.00020789634 0.00021794551 0.025129056 -19.196506 0 1446200 -19.196506 -19.196506 -0.0037753961 -0.0038160367 -0.0014374496 -0.006072702 -19.196506 0 1446300 -19.196506 -19.196506 4.0593861e-05 0.0003799635 -4.8527898e-05 -0.00020965402 -19.196506 0 1446400 -19.196506 -19.196506 7.019898e-05 7.4644029e-05 2.9741089e-05 0.00010621182 -19.196506 0 1446483 -19.196506 -19.196506 1.9066286e-10 -1.5151572e-08 1.2651791e-08 3.0717695e-09 -19.196506 0 Loop time of 4.37253 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.196505026 -19.1965063253 -19.1965063253 Force two-norm initial, final = 0.00653903 3.79102e-09 Force max component initial, final = 0.00643379 7.19981e-10 Final line search alpha, max atom move = 0.5 3.59991e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.238 | 4.238 | 4.238 | 0.0 | 96.92 Neigh | 0.0019262 | 0.0019262 | 0.0019262 | 0.0 | 0.04 Comm | 0.032951 | 0.032951 | 0.032951 | 0.0 | 0.75 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.00 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.02 Other | | 0.09866 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446483 -19.198317 -19.198317 -2.229227 0.97769079 -0.52451356 -7.1408581 -19.198317 0 1446500 -19.198346 -19.198346 -0.097497391 -0.21062851 -0.044526756 -0.037336906 -19.198346 0 1446600 -19.19835 -19.19835 -0.017172023 -0.014019425 -0.033568683 -0.003927962 -19.19835 0 1446700 -19.19835 -19.19835 -0.0027002975 0.0091607345 -0.0067764817 -0.010485145 -19.19835 0 1446800 -19.19835 -19.19835 0.016819465 0.012627246 0.018247323 0.019583826 -19.19835 0 1446900 -19.19835 -19.19835 -0.0027027492 0.0018831646 -0.00077776363 -0.0092136486 -19.19835 0 1447000 -19.19835 -19.19835 -0.0013985821 -0.0033808996 -0.00054227192 -0.00027257474 -19.19835 0 1447100 -19.19835 -19.19835 0.0010654285 0.0017010436 -0.00054006031 0.0020353023 -19.19835 0 1447189 -19.19835 -19.19835 2.0251733e-08 4.9690692e-07 -2.2157116e-07 -2.1458056e-07 -19.19835 0 Loop time of 4.32477 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1983174883 -19.1983502172 -19.1983502172 Force two-norm initial, final = 0.0309285 4.33608e-07 Force max component initial, final = 0.0301114 1.15764e-07 Final line search alpha, max atom move = 0.5 5.78818e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1857 | 4.1857 | 4.1857 | 0.0 | 96.79 Neigh | 0.007107 | 0.007107 | 0.007107 | 0.0 | 0.16 Comm | 0.033132 | 0.033132 | 0.033132 | 0.0 | 0.77 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.02 Other | | 0.09781 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447189 -19.201573 -19.201573 -4.0682449 1.5208129 -0.93786947 -12.787678 -19.201573 0 1447200 -19.201659 -19.201659 -0.6609727 -0.41555214 -0.67456497 -0.89280098 -19.201659 0 1447300 -19.201679 -19.201679 -0.253167 0.033819536 -0.46077915 -0.3325414 -19.201679 0 1447400 -19.201679 -19.201679 0.059111551 0.10121235 0.06853973 0.0075825766 -19.201679 0 1447500 -19.201679 -19.201679 -0.0069233631 -0.0072561457 -0.0056552396 -0.0078587041 -19.201679 0 1447595 -19.201679 -19.201679 2.0977976e-05 -7.2116596e-06 -2.3813937e-06 7.2526982e-05 -19.201679 0 Loop time of 2.497 on 1 procs for 406 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2015725 -19.2016789727 -19.2016789727 Force two-norm initial, final = 0.0552568 4.50983e-07 Force max component initial, final = 0.0539182 3.05805e-07 Final line search alpha, max atom move = 0.5 1.52902e-07 Iterations, force evaluations = 406 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3951 | 2.3951 | 2.3951 | 0.0 | 95.92 Neigh | 0.02516 | 0.02516 | 0.02516 | 0.0 | 1.01 Comm | 0.02042 | 0.02042 | 0.02042 | 0.0 | 0.82 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.00 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.02 Other | | 0.05574 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447595 -19.206291 -19.206291 -5.971926 1.9258928 -1.4739816 -18.367689 -19.206291 0 1447600 -19.206435 -19.206435 -1.2037626 2.2412064 2.1762952 -8.0287894 -19.206435 0 1447700 -19.206511 -19.206511 0.1936217 0.21501357 0.17333142 0.19252011 -19.206511 0 1447800 -19.206512 -19.206512 0.012050497 -0.00020026715 -0.0058147456 0.042166503 -19.206512 0 1447900 -19.206512 -19.206512 0.00076387416 -0.0034889792 -0.005068833 0.010849435 -19.206512 0 1448000 -19.206512 -19.206512 -0.00079551534 -0.002839121 0.00077231831 -0.00031974329 -19.206512 0 1448100 -19.206512 -19.206512 -2.1695884e-05 -1.1416959e-05 -8.9101424e-06 -4.4760549e-05 -19.206512 0 1448200 -19.206512 -19.206512 -2.2428311e-05 -1.1933779e-05 -9.2523593e-06 -4.6098795e-05 -19.206512 0 1448300 -19.206512 -19.206512 -6.842079e-10 1.3429669e-08 -1.5277957e-08 -2.0433629e-10 -19.206512 0 1448326 -19.206512 -19.206512 -8.4110587e-08 -1.8013799e-07 -1.7813967e-07 1.059459e-07 -19.206512 0 Loop time of 4.57273 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.206290699 -19.206512431 -19.206512431 Force two-norm initial, final = 0.0792688 1.23111e-09 Force max component initial, final = 0.0774338 7.59226e-10 Final line search alpha, max atom move = 1 7.59226e-10 Iterations, force evaluations = 731 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4029 | 4.4029 | 4.4029 | 0.0 | 96.29 Neigh | 0.031079 | 0.031079 | 0.031079 | 0.0 | 0.68 Comm | 0.036043 | 0.036043 | 0.036043 | 0.0 | 0.79 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.00 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.02 Other | | 0.1018 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448326 -19.212497 -19.212497 -7.5563513 2.4093103 -1.7217368 -23.356627 -19.212497 0 1448400 -19.212862 -19.212862 -0.077259278 -0.1101985 -0.041761793 -0.079817539 -19.212862 0 1448500 -19.212867 -19.212867 -0.13952868 0.044687715 -0.32924769 -0.13402607 -19.212867 0 1448600 -19.212867 -19.212867 -0.0078309102 -0.038177321 -0.018961928 0.033646518 -19.212867 0 1448700 -19.212867 -19.212867 0.0018998987 0.0042092682 0.0047093452 -0.0032189174 -19.212867 0 1448800 -19.212867 -19.212867 0.00012452445 0.00015864643 0.00018003518 3.4891749e-05 -19.212867 0 1448854 -19.212867 -19.212867 -0.00091298455 -0.001174233 -0.00098805733 -0.00057666335 -19.212867 0 Loop time of 3.27197 on 1 procs for 528 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2124965769 -19.2128674163 -19.2128674163 Force two-norm initial, final = 0.100752 6.91616e-06 Force max component initial, final = 0.0984435 4.94753e-06 Final line search alpha, max atom move = 1 4.94753e-06 Iterations, force evaluations = 528 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1501 | 3.1501 | 3.1501 | 0.0 | 96.27 Neigh | 0.022518 | 0.022518 | 0.022518 | 0.0 | 0.69 Comm | 0.025665 | 0.025665 | 0.025665 | 0.0 | 0.78 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.02 Other | | 0.07295 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 26 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448854 -19.220175 -19.220175 -9.3001668 2.6702495 -2.2180599 -28.35269 -19.220175 0 1448900 -19.220692 -19.220692 -0.65584838 -0.71668513 -0.5809293 -0.66993072 -19.220692 0 1449000 -19.220723 -19.220723 0.17106717 0.12363761 0.055030107 0.33453379 -19.220723 0 1449100 -19.220725 -19.220725 -0.10883456 -0.032956814 -0.3927611 0.099214241 -19.220725 0 1449200 -19.220725 -19.220725 -0.079496157 -0.22382246 -0.050117951 0.035451939 -19.220725 0 1449300 -19.220726 -19.220726 -0.029461743 -0.018824996 0.075002292 -0.14456252 -19.220726 0 1449400 -19.220726 -19.220726 -0.0090302653 0.019548294 -0.022742997 -0.023896093 -19.220726 0 1449500 -19.220726 -19.220726 -0.0025143369 5.8329896e-05 -0.0045937164 -0.0030076242 -19.220726 0 1449595 -19.220726 -19.220726 -0.00076886612 -0.00044405992 -0.0011404069 -0.00072213148 -19.220726 0 Loop time of 4.65728 on 1 procs for 741 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2201745448 -19.2207258991 -19.2207258991 Force two-norm initial, final = 0.122202 6.06857e-06 Force max component initial, final = 0.119466 4.80368e-06 Final line search alpha, max atom move = 1 4.80368e-06 Iterations, force evaluations = 741 1479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4798 | 4.4798 | 4.4798 | 0.0 | 96.19 Neigh | 0.034598 | 0.034598 | 0.034598 | 0.0 | 0.74 Comm | 0.037539 | 0.037539 | 0.037539 | 0.0 | 0.81 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.02 Other | | 0.1043 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449595 -19.229238 -19.229238 -10.445446 3.0775626 -2.3669471 -32.046953 -19.229238 0 1449600 -19.229715 -19.229715 2.1166999 9.9185998 9.2851765 -12.853677 -19.229715 0 1449700 -19.229969 -19.229969 -1.5937615 -2.9858339 -1.2393962 -0.55605452 -19.229969 0 1449800 -19.229972 -19.229972 -0.036680703 -0.04818654 -0.03796337 -0.0238922 -19.229972 0 1449900 -19.229972 -19.229972 0.014773581 0.0022890952 0.0045954036 0.037436244 -19.229972 0 1450000 -19.229973 -19.229973 0.040517364 0.10242806 0.031685852 -0.012561816 -19.229973 0 1450100 -19.229973 -19.229973 -0.00034261507 -0.0071375879 3.8226483e-05 0.0060715162 -19.229973 0 1450200 -19.229973 -19.229973 -0.0040503802 -7.141877e-05 -0.0047639178 -0.0073158039 -19.229973 0 1450300 -19.229973 -19.229973 -4.9338838e-06 -9.8378636e-06 -2.7396072e-06 -2.2241807e-06 -19.229973 0 1450301 -19.229973 -19.229973 -4.9338838e-06 -9.8378636e-06 -2.7396072e-06 -2.2241807e-06 -19.229973 0 Loop time of 4.45341 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2292384748 -19.2299725421 -19.2299725421 Force two-norm initial, final = 0.138147 1.03669e-06 Force max component initial, final = 0.134985 2.18379e-07 Final line search alpha, max atom move = 0.5 1.09189e-07 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2728 | 4.2728 | 4.2728 | 0.0 | 95.95 Neigh | 0.04363 | 0.04363 | 0.04363 | 0.0 | 0.98 Comm | 0.036334 | 0.036334 | 0.036334 | 0.0 | 0.82 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.02 Other | | 0.09963 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450301 -19.23945 -19.23945 -11.587585 3.1106018 -2.5212837 -35.352074 -19.23945 0 1450400 -19.240339 -19.240339 0.17226695 -0.64710099 -0.51407026 1.6779721 -19.240339 0 1450500 -19.240348 -19.240348 -0.00061498325 -0.020701305 0.038520478 -0.019664123 -19.240348 0 1450600 -19.240349 -19.240349 0.017913629 0.018267732 0.0046383255 0.030834829 -19.240349 0 1450700 -19.240349 -19.240349 -0.00020865384 0.00019341609 -0.00043225616 -0.00038712145 -19.240349 0 1450786 -19.240349 -19.240349 -3.7035545e-05 -0.00094067205 0.00044767967 0.00038188574 -19.240349 0 Loop time of 3.03386 on 1 procs for 485 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2394495243 -19.240348528 -19.240348528 Force two-norm initial, final = 0.152207 4.69733e-06 Force max component initial, final = 0.148847 3.95854e-06 Final line search alpha, max atom move = 1 3.95854e-06 Iterations, force evaluations = 485 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8761 | 2.8761 | 2.8761 | 0.0 | 94.80 Neigh | 0.062573 | 0.062573 | 0.062573 | 0.0 | 2.06 Comm | 0.026989 | 0.026989 | 0.026989 | 0.0 | 0.89 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.02 Other | | 0.06756 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 Neighbor list builds = 66 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450786 -19.250348 -19.250348 -12.153563 2.9042099 -3.0042322 -36.360667 -19.250348 0 1450800 -19.251149 -19.251149 7.1366452 4.9829042 15.581187 0.84584443 -19.251149 0 1450900 -19.251323 -19.251323 0.058863147 0.19342695 -0.13752163 0.12068412 -19.251323 0 1451000 -19.251325 -19.251325 0.0029290086 4.5667729e-05 0.0063532987 0.0023880593 -19.251325 0 1451100 -19.251325 -19.251325 0.0012227489 -0.032927197 0.010664909 0.025930535 -19.251325 0 1451200 -19.251325 -19.251325 -0.00049824586 -0.0092803709 0.0033705987 0.0044150346 -19.251325 0 1451300 -19.251325 -19.251325 0.0088468912 0.018432554 0.0039905576 0.0041175622 -19.251325 0 1451400 -19.251325 -19.251325 -0.0026288371 -0.0019831998 -0.0035485702 -0.0023547413 -19.251325 0 1451500 -19.251325 -19.251325 3.6209679e-05 -0.00010130741 -9.3384829e-05 0.00030332127 -19.251325 0 1451600 -19.251325 -19.251325 -0.00063988284 -0.00073029478 -0.00065632351 -0.00053303023 -19.251325 0 1451700 -19.251325 -19.251325 -0.00055937222 -0.00017597153 -0.00080688577 -0.00069525937 -19.251325 0 1451800 -19.251325 -19.251325 -1.7690719e-05 -7.9649348e-06 -8.5343665e-06 -3.6572857e-05 -19.251325 0 1451843 -19.251325 -19.251325 -1.6105079e-09 2.7941637e-08 -1.9245821e-08 -1.3527339e-08 -19.251325 0 Loop time of 6.72975 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2503479279 -19.2513254678 -19.2513254678 Force two-norm initial, final = 0.156593 8.61771e-09 Force max component initial, final = 0.153028 1.6624e-09 Final line search alpha, max atom move = 0.5 8.31201e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4813 | 6.4813 | 6.4813 | 0.0 | 96.31 Neigh | 0.042395 | 0.042395 | 0.042395 | 0.0 | 0.63 Comm | 0.053161 | 0.053161 | 0.053161 | 0.0 | 0.79 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.00 Modify | 0.0012391 | 0.0012391 | 0.0012391 | 0.0 | 0.02 Other | | 0.1514 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43490 ave 43490 max 43490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43490 Ave neighs/atom = 374.914 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451843 -19.261059 -19.261059 -11.57544 2.6004245 -2.840423 -34.486322 -19.261059 0 1451900 -19.261914 -19.261914 0.65193681 0.32275961 2.3218002 -0.68874941 -19.261914 0 1452000 -19.261953 -19.261953 -0.025382927 -0.02653842 -0.024929982 -0.024680379 -19.261953 0 1452100 -19.261954 -19.261954 -0.066876314 0.011701219 -0.12061936 -0.091710807 -19.261954 0 1452200 -19.261954 -19.261954 0.00019972171 -0.00010634108 0.0062323581 -0.0055268519 -19.261954 0 1452300 -19.261954 -19.261954 0.0044454772 0.014957517 -0.005143852 0.0035227672 -19.261954 0 1452400 -19.261954 -19.261954 -0.014568898 -0.0059404233 -0.019588154 -0.018178117 -19.261954 0 1452500 -19.261954 -19.261954 0.0020078275 0.0017961052 0.0025643212 0.001663056 -19.261954 0 1452600 -19.261954 -19.261954 -4.5260398e-06 -6.1352835e-05 0.00023746833 -0.00018969361 -19.261954 0 1452700 -19.261954 -19.261954 -5.2005419e-07 5.6804458e-07 5.4359811e-07 -2.6718053e-06 -19.261954 0 1452800 -19.261954 -19.261954 -3.542563e-09 -2.4297729e-10 -4.6941462e-09 -5.6905655e-09 -19.261954 0 1452871 -19.261954 -19.261954 1.8672457e-10 1.4243261e-10 1.2397579e-10 2.9376531e-10 -19.261954 0 Loop time of 6.46018 on 1 procs for 1028 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2610590816 -19.2619536288 -19.2619536288 Force two-norm initial, final = 0.148484 2.56364e-12 Force max component initial, final = 0.145076 1.23589e-12 Final line search alpha, max atom move = 1 1.23589e-12 Iterations, force evaluations = 1028 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2157 | 6.2157 | 6.2157 | 0.0 | 96.22 Neigh | 0.046029 | 0.046029 | 0.046029 | 0.0 | 0.71 Comm | 0.051636 | 0.051636 | 0.051636 | 0.0 | 0.80 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.0011516 | 0.0011516 | 0.0011516 | 0.0 | 0.02 Other | | 0.1454 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43514 ave 43514 max 43514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43514 Ave neighs/atom = 375.121 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452871 -19.270185 -19.270185 -9.9345737 1.669999 -2.3700185 -29.103702 -19.270185 0 1452900 -19.270752 -19.270752 0.47040927 0.6082556 0.44299694 0.35997526 -19.270752 0 1453000 -19.270803 -19.270803 -0.099436537 -0.38697345 0.38809208 -0.29942824 -19.270803 0 1453100 -19.270805 -19.270805 -0.086723135 0.10025871 -0.28266132 -0.077766803 -19.270805 0 1453200 -19.270806 -19.270806 -0.12141718 -0.24278565 -0.29598683 0.17452095 -19.270806 0 1453300 -19.270808 -19.270808 -0.0016043279 -0.014143098 0.013484601 -0.0041544871 -19.270808 0 1453400 -19.270808 -19.270808 -0.0094661676 -0.017592238 -0.019237066 0.0084308019 -19.270808 0 1453500 -19.270808 -19.270808 -0.0013394998 -0.0011556928 -0.0016997755 -0.0011630311 -19.270808 0 1453577 -19.270808 -19.270808 -1.1307863e-07 1.6507793e-06 -5.7181561e-06 3.7281409e-06 -19.270808 0 Loop time of 4.51759 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2701849583 -19.2708075843 -19.2708075843 Force two-norm initial, final = 0.12509 6.96782e-07 Force max component initial, final = 0.122383 1.25552e-07 Final line search alpha, max atom move = 0.5 6.27759e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.334 | 4.334 | 4.334 | 0.0 | 95.94 Neigh | 0.046462 | 0.046462 | 0.046462 | 0.0 | 1.03 Comm | 0.036004 | 0.036004 | 0.036004 | 0.0 | 0.80 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.02 Other | | 0.1001 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453577 -19.275963 -19.275963 -5.9840037 0.87746477 -1.1551515 -17.674324 -19.275963 0 1453600 -19.276168 -19.276168 -0.12599572 -0.10112887 -0.40123052 0.12437221 -19.276168 0 1453700 -19.276191 -19.276191 0.19373367 -0.11853398 0.095700271 0.60403472 -19.276191 0 1453800 -19.276192 -19.276192 0.05457234 0.040434257 0.11762986 0.0056529018 -19.276192 0 1453900 -19.276193 -19.276193 -0.12345507 -0.17055361 -0.064874959 -0.13493662 -19.276193 0 1454000 -19.276194 -19.276194 -0.0056286139 -0.0056384572 -0.0081315051 -0.0031158795 -19.276194 0 1454100 -19.276194 -19.276194 -0.0010732983 -0.0010428486 -0.0014596733 -0.00071737285 -19.276194 0 1454200 -19.276194 -19.276194 -0.00017099288 -0.0001469588 -0.00044494532 7.8925495e-05 -19.276194 0 1454293 -19.276194 -19.276194 4.8775286e-06 1.069227e-05 6.200278e-06 -2.2599623e-06 -19.276194 0 Loop time of 4.4459 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2759632101 -19.2761942129 -19.2761942129 Force two-norm initial, final = 0.0758875 1.30149e-07 Force max component initial, final = 0.0742974 4.49346e-08 Final line search alpha, max atom move = 0.5 2.24673e-08 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2819 | 4.2819 | 4.2819 | 0.0 | 96.31 Neigh | 0.029399 | 0.029399 | 0.029399 | 0.0 | 0.66 Comm | 0.034984 | 0.034984 | 0.034984 | 0.0 | 0.79 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.02 Other | | 0.09865 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 32 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454293 -19.276814 -19.276814 -0.67048021 -0.10074852 0.17024562 -2.0809377 -19.276814 0 1454300 -19.276816 -19.276816 -0.071929536 -0.068860598 -0.070270886 -0.076657124 -19.276816 0 1454400 -19.276817 -19.276817 -0.013823288 -0.022736777 0.025340061 -0.044073149 -19.276817 0 1454500 -19.276817 -19.276817 -0.0024842499 -0.0046230408 -0.00084766784 -0.0019820412 -19.276817 0 1454600 -19.276817 -19.276817 -0.011156066 -0.0085467012 -0.014196289 -0.010725208 -19.276817 0 1454700 -19.276817 -19.276817 0.0023006471 0.0023564458 0.001428209 0.0031172864 -19.276817 0 1454800 -19.276817 -19.276817 -0.00011507069 -0.00093860132 0.00081893686 -0.00022554762 -19.276817 0 1454900 -19.276817 -19.276817 -0.00015664861 -0.00011274447 -5.1220984e-05 -0.00030598037 -19.276817 0 1455000 -19.276817 -19.276817 -1.8442996e-05 -1.8744541e-05 -1.8245704e-05 -1.8338744e-05 -19.276817 0 1455100 -19.276817 -19.276817 -1.9350353e-06 1.0338128e-07 -4.2436871e-06 -1.6647999e-06 -19.276817 0 1455200 -19.276817 -19.276817 -3.5837123e-09 -1.2677889e-08 -6.8442511e-09 8.7710035e-09 -19.276817 0 1455224 -19.276817 -19.276817 -2.4061602e-08 -3.5456043e-08 -2.2556043e-08 -1.417272e-08 -19.276817 0 Loop time of 5.67354 on 1 procs for 931 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.276814137 -19.2768172973 -19.2768172973 Force two-norm initial, final = 0.00895224 1.86885e-10 Force max component initial, final = 0.00874595 1.49014e-10 Final line search alpha, max atom move = 1 1.49014e-10 Iterations, force evaluations = 931 1857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5013 | 5.5013 | 5.5013 | 0.0 | 96.96 Neigh | 0.0015719 | 0.0015719 | 0.0015719 | 0.0 | 0.03 Comm | 0.042267 | 0.042267 | 0.042267 | 0.0 | 0.74 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.02 Other | | 0.1272 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455224 -19.272393 -19.272393 5.1995091 -1.384008 1.89605 15.086485 -19.272393 0 1455300 -19.272544 -19.272544 -0.33518276 -0.79778948 -0.23780103 0.030042223 -19.272544 0 1455400 -19.272546 -19.272546 -0.0093720076 0.0016152456 0.0072871762 -0.037018445 -19.272546 0 1455500 -19.272546 -19.272546 -0.00082986448 0.012002693 -0.0077521419 -0.0067401441 -19.272546 0 1455600 -19.272546 -19.272546 0.001132265 0.0019259498 0.0006256395 0.00084520587 -19.272546 0 1455700 -19.272546 -19.272546 0.0013243721 0.0010543605 0.0014041429 0.0015146129 -19.272546 0 1455800 -19.272546 -19.272546 0.0010435891 0.00049209568 0.0015337656 0.0011049061 -19.272546 0 1455815 -19.272546 -19.272546 0.0010158984 0.0013032104 0.0009977837 0.00074670114 -19.272546 0 Loop time of 3.75423 on 1 procs for 591 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2723933971 -19.2725459227 -19.2725459227 Force two-norm initial, final = 0.0653032 7.6456e-06 Force max component initial, final = 0.0634056 5.47842e-06 Final line search alpha, max atom move = 1 5.47842e-06 Iterations, force evaluations = 591 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6288 | 3.6288 | 3.6288 | 0.0 | 96.66 Neigh | 0.012326 | 0.012326 | 0.012326 | 0.0 | 0.33 Comm | 0.02845 | 0.02845 | 0.02845 | 0.0 | 0.76 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.00 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.02 Other | | 0.08384 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455815 -19.263942 -19.263942 9.881429 -2.7322752 3.0473368 29.329225 -19.263942 0 1455900 -19.264494 -19.264494 -0.002988413 0.01244948 -0.010322351 -0.011092368 -19.264494 0 1456000 -19.264498 -19.264498 0.0093836577 0.0011358207 0.0034601062 0.023555046 -19.264498 0 1456100 -19.264498 -19.264498 0.014966893 0.0044613211 0.029161301 0.011278056 -19.264498 0 1456200 -19.264499 -19.264499 -0.0033611836 0.0026864368 -0.011401098 -0.0013688898 -19.264499 0 1456300 -19.264499 -19.264499 0.0044706843 0.007159695 0.0040643942 0.0021879635 -19.264499 0 1456400 -19.264499 -19.264499 -0.00013394978 -0.00013391481 -9.7103352e-05 -0.00017083117 -19.264499 0 1456500 -19.264499 -19.264499 -3.0964562e-06 -2.2433307e-05 -2.0687102e-05 3.3831041e-05 -19.264499 0 1456521 -19.264499 -19.264499 -2.7277965e-10 -2.4486986e-07 1.4485569e-07 9.9195829e-08 -19.264499 0 Loop time of 4.38774 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2639416105 -19.2644985352 -19.2644985352 Force two-norm initial, final = 0.126708 4.53488e-08 Force max component initial, final = 0.123284 1.04345e-08 Final line search alpha, max atom move = 0.5 5.21726e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2348 | 4.2348 | 4.2348 | 0.0 | 96.51 Neigh | 0.019523 | 0.019523 | 0.019523 | 0.0 | 0.44 Comm | 0.034209 | 0.034209 | 0.034209 | 0.0 | 0.78 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.02 Other | | 0.09826 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456521 -19.253452 -19.253452 13.031466 -3.2248511 3.6833608 38.635889 -19.253452 0 1456600 -19.254323 -19.254323 -0.38452943 0.16922707 -2.8532705 1.5304552 -19.254323 0 1456700 -19.254361 -19.254361 -0.011621921 0.0041907801 0.027589518 -0.066646063 -19.254361 0 1456800 -19.254361 -19.254361 -0.063810808 -0.049013821 -0.1149004 -0.027518208 -19.254361 0 1456900 -19.254361 -19.254361 -0.046211934 -0.087385617 -0.06449912 0.013248935 -19.254361 0 1457000 -19.254361 -19.254361 0.0007512356 0.0014614487 0.00054946455 0.00024279355 -19.254361 0 1457100 -19.254361 -19.254361 -0.00078791336 -0.0014076608 -0.00045251596 -0.00050356335 -19.254361 0 1457144 -19.254361 -19.254361 2.8584092e-05 -2.7577725e-06 4.5293392e-05 4.3216657e-05 -19.254361 0 Loop time of 3.94026 on 1 procs for 623 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2534518008 -19.2543612983 -19.2543612983 Force two-norm initial, final = 0.166594 3.04774e-07 Force max component initial, final = 0.162451 1.90503e-07 Final line search alpha, max atom move = 1 1.90503e-07 Iterations, force evaluations = 623 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7887 | 3.7887 | 3.7887 | 0.0 | 96.15 Neigh | 0.031172 | 0.031172 | 0.031172 | 0.0 | 0.79 Comm | 0.031291 | 0.031291 | 0.031291 | 0.0 | 0.79 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.02 Other | | 0.08829 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457144 -19.242576 -19.242576 13.968881 -3.9496774 4.0116203 41.8447 -19.242576 0 1457200 -19.243563 -19.243563 -0.029335135 -4.7649567 1.3574468 3.3195044 -19.243563 0 1457300 -19.243619 -19.243619 0.18981925 0.56978376 0.03190325 -0.032229247 -19.243619 0 1457400 -19.24362 -19.24362 -0.0033880922 -0.01495039 0.050083712 -0.045297598 -19.24362 0 1457500 -19.24362 -19.24362 0.00065811994 0.0090547608 0.013481206 -0.020561607 -19.24362 0 1457600 -19.24362 -19.24362 -0.00058129427 0.00031732835 -0.0011388894 -0.00092232179 -19.24362 0 1457667 -19.24362 -19.24362 -0.0002616034 -0.0003124211 -0.00027641458 -0.00019597452 -19.24362 0 Loop time of 3.34676 on 1 procs for 523 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2425758415 -19.2436198415 -19.2436198415 Force two-norm initial, final = 0.180627 1.94051e-06 Force max component initial, final = 0.17601 1.31485e-06 Final line search alpha, max atom move = 1 1.31485e-06 Iterations, force evaluations = 523 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1893 | 3.1893 | 3.1893 | 0.0 | 95.30 Neigh | 0.053336 | 0.053336 | 0.053336 | 0.0 | 1.59 Comm | 0.028578 | 0.028578 | 0.028578 | 0.0 | 0.85 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.02 Other | | 0.07487 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457667 -19.249621 -19.249621 -7.3238449 -1.5208156 1.1340768 -21.584796 -19.249621 0 1457700 -19.249924 -19.249924 0.47104995 0.44268133 3.0804956 -2.110027 -19.249924 0 1457800 -19.249949 -19.249949 0.007297062 0.012245759 0.010457783 -0.00081235548 -19.249949 0 1457900 -19.249949 -19.249949 0.0001044547 0.00052501563 0.00066600653 -0.00087765806 -19.249949 0 1458000 -19.249949 -19.249949 -0.0050422664 -0.0097798596 -0.0073125488 0.0019656093 -19.249949 0 1458100 -19.249949 -19.249949 -0.00034857993 -0.0003916429 -0.00035295734 -0.00030113954 -19.249949 0 1458200 -19.249949 -19.249949 -0.00069151296 -0.00033069971 -0.00079599074 -0.00094784843 -19.249949 0 1458300 -19.249949 -19.249949 -3.9519207e-05 -4.7103709e-05 6.5641441e-06 -7.8018058e-05 -19.249949 0 1458378 -19.249949 -19.249949 2.9239301e-05 -1.408508e-05 -9.2194245e-05 0.00019399723 -19.249949 0 Loop time of 4.43688 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2496207205 -19.2499494826 -19.2499494826 Force two-norm initial, final = 0.092715 9.07996e-07 Force max component initial, final = 0.0908297 8.1637e-07 Final line search alpha, max atom move = 1 8.1637e-07 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2658 | 4.2658 | 4.2658 | 0.0 | 96.14 Neigh | 0.034566 | 0.034566 | 0.034566 | 0.0 | 0.78 Comm | 0.035763 | 0.035763 | 0.035763 | 0.0 | 0.81 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.00 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.02 Other | | 0.09984 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 37 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458378 -19.238969 -19.238969 13.014288 -4.5951229 4.4606855 39.1773 -19.238969 0 1458400 -19.239775 -19.239775 -0.55613017 -0.63632794 -0.55979817 -0.47226439 -19.239775 0 1458500 -19.239881 -19.239881 0.1777093 0.29510838 0.092928456 0.14509107 -19.239881 0 1458600 -19.23989 -19.23989 0.16329294 0.061077752 0.18605139 0.24274968 -19.23989 0 1458700 -19.23989 -19.23989 -0.003569113 -0.011990746 0.0018662079 -0.00058280112 -19.23989 0 1458800 -19.23989 -19.23989 -0.0021983355 -0.001929066 -0.00093653583 -0.0037294046 -19.23989 0 1458900 -19.23989 -19.23989 9.1011038e-06 0.0013474803 0.00083577407 -0.002155951 -19.23989 0 1459000 -19.23989 -19.23989 0.0010505255 0.0018785709 0.00090038299 0.00037262252 -19.23989 0 1459100 -19.23989 -19.23989 0.0055340989 0.0047205908 0.0066825383 0.0051991676 -19.23989 0 1459200 -19.23989 -19.23989 -3.9138924e-05 0.00022170517 -0.00031998883 -1.9133113e-05 -19.23989 0 1459261 -19.23989 -19.23989 -5.9893891e-05 0.00028103555 -0.00029599182 -0.00016472541 -19.23989 0 Loop time of 5.51765 on 1 procs for 883 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2389686678 -19.2398900466 -19.2398900466 Force two-norm initial, final = 0.16982 1.85507e-06 Force max component initial, final = 0.164818 1.24565e-06 Final line search alpha, max atom move = 1 1.24565e-06 Iterations, force evaluations = 883 1763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3091 | 5.3091 | 5.3091 | 0.0 | 96.22 Neigh | 0.039284 | 0.039284 | 0.039284 | 0.0 | 0.71 Comm | 0.043719 | 0.043719 | 0.043719 | 0.0 | 0.79 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.02 Other | | 0.1243 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459261 -19.229922 -19.229922 12.065825 -4.1825714 3.961315 36.418732 -19.229922 0 1459300 -19.230656 -19.230656 -0.98655879 2.4790956 0.16304369 -5.6018156 -19.230656 0 1459400 -19.230701 -19.230701 0.28092668 0.31104353 0.19525725 0.33647925 -19.230701 0 1459500 -19.230705 -19.230705 -0.068530209 -0.095968764 -0.00010039339 -0.10952147 -19.230705 0 1459600 -19.230705 -19.230705 0.019914068 0.015391506 0.016772961 0.027577738 -19.230705 0 1459700 -19.230705 -19.230705 0.0029927599 0.0029968118 0.0010408109 0.004940657 -19.230705 0 1459800 -19.230705 -19.230705 -0.00069812402 -0.0007252299 -0.00051881403 -0.00085032812 -19.230705 0 1459900 -19.230705 -19.230705 0.0004423153 0.00038186586 0.00047617191 0.00046890813 -19.230705 0 1460000 -19.230705 -19.230705 -5.1851351e-06 1.6791758e-05 1.7338707e-05 -4.968587e-05 -19.230705 0 1460085 -19.230705 -19.230705 1.5393984e-06 -1.1283004e-05 -1.1089451e-05 2.699065e-05 -19.230705 0 Loop time of 5.08953 on 1 procs for 824 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2299223828 -19.2307050993 -19.2307050993 Force two-norm initial, final = 0.157726 1.57041e-07 Force max component initial, final = 0.153275 1.13591e-07 Final line search alpha, max atom move = 1 1.13591e-07 Iterations, force evaluations = 824 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8949 | 4.8949 | 4.8949 | 0.0 | 96.18 Neigh | 0.040242 | 0.040242 | 0.040242 | 0.0 | 0.79 Comm | 0.040175 | 0.040175 | 0.040175 | 0.0 | 0.79 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.02 Other | | 0.1131 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460085 -19.222181 -19.222181 10.470918 -3.6367966 3.3128879 31.736662 -19.222181 0 1460100 -19.222663 -19.222663 -2.5308254 5.8368716 -3.6596722 -9.7696757 -19.222663 0 1460200 -19.222771 -19.222771 -0.10883612 -0.068341105 -0.07250261 -0.18566463 -19.222771 0 1460300 -19.222774 -19.222774 -0.0075502132 0.00049155935 -0.015337855 -0.0078043438 -19.222774 0 1460400 -19.222774 -19.222774 0.00024031895 -0.041794031 0.03373091 0.008784078 -19.222774 0 1460500 -19.222774 -19.222774 0.00077207956 0.0010301985 0.00085888141 0.0004271588 -19.222774 0 1460600 -19.222774 -19.222774 -0.00023923577 0.00053796646 -0.00021714472 -0.001038529 -19.222774 0 1460700 -19.222774 -19.222774 -0.00032043119 -0.00022401242 -0.00031238296 -0.00042489819 -19.222774 0 1460705 -19.222774 -19.222774 0.00035337524 0.00021265407 0.00031422479 0.00053324686 -19.222774 0 Loop time of 3.86255 on 1 procs for 620 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2221805245 -19.2227743667 -19.2227743667 Force two-norm initial, final = 0.137385 2.75919e-06 Force max component initial, final = 0.13362 2.24507e-06 Final line search alpha, max atom move = 1 2.24507e-06 Iterations, force evaluations = 620 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7167 | 3.7167 | 3.7167 | 0.0 | 96.22 Neigh | 0.028095 | 0.028095 | 0.028095 | 0.0 | 0.73 Comm | 0.030514 | 0.030514 | 0.030514 | 0.0 | 0.79 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.02 Other | | 0.08644 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460705 -19.215891 -19.215891 8.5154458 -3.0968851 2.6288213 26.014401 -19.215891 0 1460800 -19.216292 -19.216292 -0.10326453 -0.14637947 -0.084825553 -0.078588582 -19.216292 0 1460900 -19.216293 -19.216293 0.079898373 0.025137573 0.034697311 0.17986023 -19.216293 0 1461000 -19.216293 -19.216293 0.023147554 -0.010345749 0.069469751 0.010318659 -19.216293 0 1461100 -19.216293 -19.216293 -0.0578135 0.029897277 -0.10565099 -0.097686785 -19.216293 0 1461200 -19.216293 -19.216293 -0.017712858 -0.044589407 -0.035914721 0.027365554 -19.216293 0 1461300 -19.216293 -19.216293 -0.0066367222 -0.014458242 0.0082923027 -0.013744228 -19.216293 0 1461400 -19.216293 -19.216293 -0.0043825795 0.0023112496 -0.011382247 -0.0040767415 -19.216293 0 1461500 -19.216293 -19.216293 -0.0018934567 -0.0010482075 -0.0026219179 -0.0020102445 -19.216293 0 1461600 -19.216293 -19.216293 8.2140347e-05 8.5489393e-05 7.689941e-05 8.4032237e-05 -19.216293 0 1461700 -19.216293 -19.216293 -5.3102352e-06 -7.7225375e-06 -3.1179309e-06 -5.0902373e-06 -19.216293 0 1461762 -19.216293 -19.216293 -4.8992778e-11 -2.2666653e-08 1.9671763e-08 2.8479116e-09 -19.216293 0 Loop time of 6.87267 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2158911791 -19.2162930735 -19.2162930735 Force two-norm initial, final = 0.112644 4.89739e-09 Force max component initial, final = 0.109565 1.20886e-09 Final line search alpha, max atom move = 0.5 6.04432e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6368 | 6.6368 | 6.6368 | 0.0 | 96.57 Neigh | 0.027638 | 0.027638 | 0.027638 | 0.0 | 0.40 Comm | 0.052629 | 0.052629 | 0.052629 | 0.0 | 0.77 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.0012774 | 0.0012774 | 0.0012774 | 0.0 | 0.02 Other | | 0.1541 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461762 -19.211086 -19.211086 6.5713359 -2.4217622 2.01834 20.11743 -19.211086 0 1461800 -19.211308 -19.211308 2.2591486 -0.31819649 5.8065381 1.2891041 -19.211308 0 1461900 -19.211326 -19.211326 -0.017534233 0.026363364 -0.018212456 -0.060753609 -19.211326 0 1462000 -19.211326 -19.211326 -0.014414752 -0.0063671628 -0.014553507 -0.022323585 -19.211326 0 1462100 -19.211326 -19.211326 0.0064337303 0.021718066 -0.012656118 0.010239243 -19.211326 0 1462200 -19.211326 -19.211326 0.00043237014 8.2858824e-05 0.00023572321 0.00097852838 -19.211326 0 1462300 -19.211326 -19.211326 0.001583015 0.0021073457 0.0018234342 0.00081826502 -19.211326 0 1462400 -19.211326 -19.211326 5.8136845e-07 4.9890905e-06 2.6496563e-06 -5.8946415e-06 -19.211326 0 1462456 -19.211326 -19.211326 -1.1499146e-06 -1.0179907e-06 -1.1789843e-06 -1.2527687e-06 -19.211326 0 Loop time of 4.33313 on 1 procs for 694 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2110855923 -19.211325889 -19.211325889 Force two-norm initial, final = 0.0870966 9.48626e-09 Force max component initial, final = 0.0847528 5.27775e-09 Final line search alpha, max atom move = 1 5.27775e-09 Iterations, force evaluations = 694 1387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1738 | 4.1738 | 4.1738 | 0.0 | 96.32 Neigh | 0.027096 | 0.027096 | 0.027096 | 0.0 | 0.63 Comm | 0.033887 | 0.033887 | 0.033887 | 0.0 | 0.78 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.02 Other | | 0.09744 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462456 -19.207781 -19.207781 4.457665 -1.8467122 1.4015921 13.818115 -19.207781 0 1462500 -19.207889 -19.207889 0.2156758 0.31873647 0.66933288 -0.34104195 -19.207889 0 1462600 -19.207896 -19.207896 0.11885735 0.10605066 0.027844636 0.22267676 -19.207896 0 1462700 -19.207896 -19.207896 -0.029287522 -0.041245435 -0.026413982 -0.02020315 -19.207896 0 1462800 -19.207896 -19.207896 -0.00056814039 -0.00012990317 4.4696164e-05 -0.0016192142 -19.207896 0 1462900 -19.207896 -19.207896 0.00042726462 0.00080716621 0.0007094899 -0.00023486226 -19.207896 0 1463000 -19.207896 -19.207896 7.3227854e-05 3.2826745e-05 2.88516e-05 0.00015800522 -19.207896 0 1463100 -19.207896 -19.207896 -4.4205145e-06 -9.1195675e-06 -8.6021736e-06 4.4601976e-06 -19.207896 0 1463200 -19.207896 -19.207896 2.9525682e-06 2.8816653e-06 1.0377477e-06 4.9382916e-06 -19.207896 0 1463207 -19.207896 -19.207896 -8.3463262e-09 -1.2974693e-07 9.2629883e-08 1.2078072e-08 -19.207896 0 Loop time of 4.69792 on 1 procs for 751 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2077813345 -19.2078961575 -19.2078961575 Force two-norm initial, final = 0.0599334 1.262e-09 Force max component initial, final = 0.0582276 5.46833e-10 Final line search alpha, max atom move = 0.5 2.73416e-10 Iterations, force evaluations = 751 1499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5412 | 4.5412 | 4.5412 | 0.0 | 96.66 Neigh | 0.013039 | 0.013039 | 0.013039 | 0.0 | 0.28 Comm | 0.036093 | 0.036093 | 0.036093 | 0.0 | 0.77 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.02 Other | | 0.1066 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463207 -19.205963 -19.205963 2.5991429 -0.68973331 0.83399006 7.653172 -19.205963 0 1463300 -19.205997 -19.205997 -0.062104785 0.030844344 -0.055341222 -0.16181748 -19.205997 0 1463400 -19.205998 -19.205998 -0.045865685 -0.046199786 0.068073923 -0.15947119 -19.205998 0 1463500 -19.205998 -19.205998 -0.037882052 0.054194176 -0.044882718 -0.12295761 -19.205998 0 1463600 -19.205999 -19.205999 -0.069002671 -0.0059082767 -0.0066548945 -0.19444484 -19.205999 0 1463700 -19.205999 -19.205999 -0.0012500981 0.00020646446 0.00026809804 -0.0042248569 -19.205999 0 1463800 -19.205999 -19.205999 -0.00020701501 -0.00045251587 -9.1233398e-05 -7.7295774e-05 -19.205999 0 1463900 -19.205999 -19.205999 -0.00014253283 -0.00032682891 -0.00030536894 0.00020459936 -19.205999 0 1463913 -19.205999 -19.205999 -6.1615744e-08 3.8070734e-06 -5.3222584e-06 1.3303378e-06 -19.205999 0 Loop time of 4.39056 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2059634019 -19.2059991613 -19.2059991613 Force two-norm initial, final = 0.0330663 3.50489e-07 Force max component initial, final = 0.0322545 9.07129e-08 Final line search alpha, max atom move = 0.5 4.53564e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2475 | 4.2475 | 4.2475 | 0.0 | 96.74 Neigh | 0.0089581 | 0.0089581 | 0.0089581 | 0.0 | 0.20 Comm | 0.033728 | 0.033728 | 0.033728 | 0.0 | 0.77 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.00 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.02 Other | | 0.09937 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463913 -19.20562 -19.20562 0.48998232 -0.19015936 0.14754964 1.5125567 -19.20562 0 1464000 -19.205621 -19.205621 -0.001784779 -0.012538108 0.0019715839 0.0052121865 -19.205621 0 1464100 -19.205621 -19.205621 -0.00017401289 -0.0012083596 -0.00080471795 0.0014910388 -19.205621 0 1464200 -19.205621 -19.205621 -1.2712384e-05 -1.7700135e-05 -5.2329161e-05 3.1892144e-05 -19.205621 0 1464300 -19.205621 -19.205621 -1.2146668e-05 -1.118629e-05 -6.6452113e-06 -1.8608502e-05 -19.205621 0 1464400 -19.205621 -19.205621 -4.9906967e-09 -7.4813313e-09 -6.46031e-09 -1.0304488e-09 -19.205621 0 1464500 -19.205621 -19.205621 3.0449722e-10 8.5371584e-11 4.30193e-10 3.9792707e-10 -19.205621 0 1464556 -19.205621 -19.205621 -4.9574286e-11 -3.5545882e-11 -4.9428662e-11 -6.3748313e-11 -19.205621 0 Loop time of 3.96986 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2056199057 -19.2056213537 -19.2056213537 Force two-norm initial, final = 0.00655483 5.81542e-13 Force max component initial, final = 0.00637529 2.68693e-13 Final line search alpha, max atom move = 1 2.68693e-13 Iterations, force evaluations = 643 1285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8474 | 3.8474 | 3.8474 | 0.0 | 96.92 Neigh | 0.00161 | 0.00161 | 0.00161 | 0.0 | 0.04 Comm | 0.030095 | 0.030095 | 0.030095 | 0.0 | 0.76 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.02 Other | | 0.08984 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464556 -19.206751 -19.206751 -1.4578214 0.57659178 -0.460008 -4.490048 -19.206751 0 1464600 -19.206762 -19.206762 -0.053583633 -0.022929475 0.2547446 -0.39256602 -19.206762 0 1464700 -19.206763 -19.206763 -0.014481075 -0.037259334 -0.07975698 0.073573089 -19.206763 0 1464800 -19.206763 -19.206763 -0.0015430957 -0.017418893 -0.006758718 0.019548323 -19.206763 0 1464900 -19.206763 -19.206763 0.00302298 -0.0054374473 -0.016144477 0.030650864 -19.206763 0 1465000 -19.206763 -19.206763 -0.00082721429 -0.0058907681 -0.0038510288 0.007260154 -19.206763 0 1465017 -19.206763 -19.206763 0.0012519177 0.0016723546 0.0011247105 0.00095868803 -19.206763 0 Loop time of 2.86645 on 1 procs for 461 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2067505512 -19.2067629284 -19.2067629284 Force two-norm initial, final = 0.0194544 9.78336e-06 Force max component initial, final = 0.0189255 7.04853e-06 Final line search alpha, max atom move = 1 7.04853e-06 Iterations, force evaluations = 461 921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7738 | 2.7738 | 2.7738 | 0.0 | 96.77 Neigh | 0.004981 | 0.004981 | 0.004981 | 0.0 | 0.17 Comm | 0.021952 | 0.021952 | 0.021952 | 0.0 | 0.77 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.02 Other | | 0.06501 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465017 -19.209365 -19.209365 -3.3544448 1.2858698 -1.0985568 -10.250647 -19.209365 0 1465100 -19.209431 -19.209431 -0.016154383 0.041544081 -0.009162701 -0.080844528 -19.209431 0 1465200 -19.209431 -19.209431 0.0041090322 0.026361063 0.00059995806 -0.014633924 -19.209431 0 1465300 -19.209431 -19.209431 0.0055915484 0.053961034 -0.0062943825 -0.030892007 -19.209431 0 1465400 -19.209432 -19.209432 -0.00077821016 -0.0026151207 -0.0039671224 0.0042476126 -19.209432 0 1465500 -19.209432 -19.209432 -0.0028583104 -0.0028919169 -0.0038599392 -0.001823075 -19.209432 0 1465600 -19.209432 -19.209432 -1.0916215e-06 -0.0002244427 -6.5265389e-05 0.00028643323 -19.209432 0 1465700 -19.209432 -19.209432 1.0915272e-05 1.0395702e-05 7.0957351e-06 1.5254379e-05 -19.209432 0 1465721 -19.209432 -19.209432 1.5037765e-07 6.5247819e-07 6.3630282e-07 -8.3764807e-07 -19.209432 0 Loop time of 4.4145 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.209364715 -19.2094315822 -19.2094315822 Force two-norm initial, final = 0.0444322 1.13509e-08 Force max component initial, final = 0.043204 3.53049e-09 Final line search alpha, max atom move = 0.5 1.76525e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2703 | 4.2703 | 4.2703 | 0.0 | 96.73 Neigh | 0.010522 | 0.010522 | 0.010522 | 0.0 | 0.24 Comm | 0.033427 | 0.033427 | 0.033427 | 0.0 | 0.76 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.02 Other | | 0.0992 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465721 -19.213466 -19.213466 -5.0815448 1.8771173 -1.5232981 -15.598454 -19.213466 0 1465800 -19.213626 -19.213626 -0.23389825 -0.42886813 -0.11361297 -0.15921364 -19.213626 0 1465900 -19.213627 -19.213627 -0.02228467 0.051227863 -0.011754889 -0.10632698 -19.213627 0 1466000 -19.213627 -19.213627 0.05322985 0.053158308 0.22675236 -0.12022112 -19.213627 0 1466100 -19.213628 -19.213628 0.0091787161 0.0099023314 0.0036283955 0.014005421 -19.213628 0 1466200 -19.213628 -19.213628 -1.6265509e-05 8.4387514e-05 -8.7562863e-05 -4.5621178e-05 -19.213628 0 1466300 -19.213628 -19.213628 2.7224378e-06 -3.5643672e-06 1.1077289e-05 6.5439167e-07 -19.213628 0 1466400 -19.213628 -19.213628 3.5483547e-07 2.8386366e-07 4.3587437e-07 3.4476837e-07 -19.213628 0 1466405 -19.213628 -19.213628 -2.2297002e-08 -6.2546254e-08 7.2720938e-08 -7.7065689e-08 -19.213628 0 Loop time of 4.27268 on 1 procs for 684 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2134655832 -19.2136277715 -19.2136277715 Force two-norm initial, final = 0.0675374 9.69007e-10 Force max component initial, final = 0.0657356 3.24775e-10 Final line search alpha, max atom move = 0.5 1.62388e-10 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.124 | 4.124 | 4.124 | 0.0 | 96.52 Neigh | 0.019428 | 0.019428 | 0.019428 | 0.0 | 0.45 Comm | 0.033053 | 0.033053 | 0.033053 | 0.0 | 0.77 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.02 Other | | 0.09522 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466405 -19.219057 -19.219057 -6.8086307 2.468166 -2.0645518 -20.829506 -19.219057 0 1466500 -19.21935 -19.21935 0.022660801 0.03547887 0.034864659 -0.002361126 -19.21935 0 1466600 -19.219351 -19.219351 0.019024703 0.047103998 -0.0046192978 0.014589409 -19.219351 0 1466700 -19.219351 -19.219351 0.0049160956 0.010409605 -0.00073180775 0.0050704895 -19.219351 0 1466800 -19.219351 -19.219351 0.00019143582 0.0015431773 0.00089341626 -0.0018622861 -19.219351 0 1466900 -19.219351 -19.219351 0.0015072047 0.0031561095 0.0018656609 -0.00050015647 -19.219351 0 1467000 -19.219351 -19.219351 1.6037832e-05 2.1072982e-05 1.3925471e-05 1.3115043e-05 -19.219351 0 1467039 -19.219351 -19.219351 -5.4517436e-06 -5.2069095e-06 -3.1788712e-06 -7.96945e-06 -19.219351 0 Loop time of 3.99785 on 1 procs for 634 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2190569738 -19.2193509901 -19.2193509901 Force two-norm initial, final = 0.0901762 4.70616e-08 Force max component initial, final = 0.0877635 3.35789e-08 Final line search alpha, max atom move = 1 3.35789e-08 Iterations, force evaluations = 634 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8465 | 3.8465 | 3.8465 | 0.0 | 96.22 Neigh | 0.030349 | 0.030349 | 0.030349 | 0.0 | 0.76 Comm | 0.031418 | 0.031418 | 0.031418 | 0.0 | 0.79 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.00 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.02 Other | | 0.08865 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467039 -19.226119 -19.226119 -8.3836025 2.858242 -2.4923725 -25.516677 -19.226119 0 1467100 -19.226557 -19.226557 0.17514006 -0.66153978 -0.12042586 1.3073858 -19.226557 0 1467200 -19.226572 -19.226572 -0.045927507 -0.099061323 -0.10524508 0.066523886 -19.226572 0 1467300 -19.226572 -19.226572 -0.002190221 -0.005695275 -0.0087306873 0.0078552993 -19.226572 0 1467400 -19.226572 -19.226572 -0.0047682209 -0.0065820437 -0.0067897555 -0.00093286348 -19.226572 0 1467500 -19.226572 -19.226572 0.003638901 0.0030186358 0.0026795595 0.0052185076 -19.226572 0 1467600 -19.226572 -19.226572 -6.9006639e-05 0.00010698241 9.9505446e-05 -0.00041350778 -19.226572 0 1467700 -19.226572 -19.226572 -7.7394466e-05 -0.00014494679 -0.00012700646 3.9769851e-05 -19.226572 0 1467743 -19.226572 -19.226572 1.8871237e-05 7.6482676e-06 7.908205e-06 4.1057238e-05 -19.226572 0 Loop time of 4.4791 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2261191019 -19.2265724485 -19.2265724485 Force two-norm initial, final = 0.110384 3.58534e-07 Force max component initial, final = 0.107485 1.7295e-07 Final line search alpha, max atom move = 0.5 8.64749e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2947 | 4.2947 | 4.2947 | 0.0 | 95.88 Neigh | 0.048186 | 0.048186 | 0.048186 | 0.0 | 1.08 Comm | 0.036191 | 0.036191 | 0.036191 | 0.0 | 0.81 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.02 Other | | 0.09905 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 50 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467743 -19.234543 -19.234543 -9.6774901 3.4419641 -2.8920549 -29.58238 -19.234543 0 1467800 -19.235134 -19.235134 -0.90338815 -1.0427239 0.6705209 -2.3379614 -19.235134 0 1467900 -19.23516 -19.23516 0.19347093 0.025313959 0.29401591 0.26108292 -19.23516 0 1468000 -19.235162 -19.235162 0.066722455 0.24702323 0.11002671 -0.15688258 -19.235162 0 1468100 -19.235164 -19.235164 0.48707799 -0.2756652 1.3570803 0.37981881 -19.235164 0 1468200 -19.235165 -19.235165 0.056646449 0.062202995 0.078354601 0.029381752 -19.235165 0 1468300 -19.235166 -19.235166 0.04653745 0.03606548 -0.036089923 0.13963679 -19.235166 0 1468400 -19.235166 -19.235166 0.087819263 0.076857695 0.09339549 0.093204604 -19.235166 0 1468500 -19.235166 -19.235166 0.0033071809 0.0056170101 0.0084265761 -0.0041220434 -19.235166 0 1468600 -19.235166 -19.235166 0.0065811261 0.0067289008 0.0045138427 0.0085006347 -19.235166 0 1468700 -19.235166 -19.235166 9.459543e-05 0.00022589058 5.1327742e-05 6.5679664e-06 -19.235166 0 1468800 -19.235166 -19.235166 8.7175692e-05 8.8256032e-05 8.8804783e-05 8.446626e-05 -19.235166 0 1468900 -19.235166 -19.235166 1.6466096e-05 -1.5833747e-05 4.2077116e-05 2.3154918e-05 -19.235166 0 1469000 -19.235166 -19.235166 1.9139166e-05 1.6438558e-05 1.7699706e-05 2.3279233e-05 -19.235166 0 1469100 -19.235166 -19.235166 2.5663034e-05 2.6198539e-05 2.7143749e-05 2.3646816e-05 -19.235166 0 1469151 -19.235166 -19.235166 -2.6578381e-09 2.6604522e-08 -7.9031085e-08 4.4453049e-08 -19.235166 0 Loop time of 8.84341 on 1 procs for 1408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2345430331 -19.2351660793 -19.2351660793 Force two-norm initial, final = 0.128027 1.38723e-08 Force max component initial, final = 0.124572 3.12145e-09 Final line search alpha, max atom move = 0.5 1.56073e-09 Iterations, force evaluations = 1408 2814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5293 | 8.5293 | 8.5293 | 0.0 | 96.45 Neigh | 0.044131 | 0.044131 | 0.044131 | 0.0 | 0.50 Comm | 0.069281 | 0.069281 | 0.069281 | 0.0 | 0.78 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.0015154 | 0.0015154 | 0.0015154 | 0.0 | 0.02 Other | | 0.1988 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469151 -19.244079 -19.244079 -10.800301 3.6786061 -3.4226919 -32.656817 -19.244079 0 1469200 -19.244814 -19.244814 0.31515597 -0.23851033 -1.8188273 3.0028055 -19.244814 0 1469300 -19.244852 -19.244852 -0.13195427 -0.74104313 0.20833869 0.13684164 -19.244852 0 1469400 -19.244853 -19.244853 0.026784226 0.016390485 -0.032214367 0.09617656 -19.244853 0 1469500 -19.244854 -19.244854 -0.015439211 0.0069507695 -0.011818715 -0.041449688 -19.244854 0 1469600 -19.244854 -19.244854 0.011045758 0.015756561 0.011291067 0.006089646 -19.244854 0 1469700 -19.244854 -19.244854 0.00047734191 0.000680833 0.00058031949 0.00017087323 -19.244854 0 1469800 -19.244854 -19.244854 9.4837894e-05 8.3668428e-05 0.00010388583 9.6959425e-05 -19.244854 0 1469825 -19.244854 -19.244854 1.4978611e-05 1.0798743e-05 7.490693e-06 2.6646398e-05 -19.244854 0 Loop time of 4.17857 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2440790539 -19.2448538177 -19.2448538177 Force two-norm initial, final = 0.141351 1.66384e-07 Force max component initial, final = 0.137469 1.12173e-07 Final line search alpha, max atom move = 1 1.12173e-07 Iterations, force evaluations = 674 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9918 | 3.9918 | 3.9918 | 0.0 | 95.53 Neigh | 0.057301 | 0.057301 | 0.057301 | 0.0 | 1.37 Comm | 0.035067 | 0.035067 | 0.035067 | 0.0 | 0.84 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.02 Other | | 0.09347 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 63 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469825 -19.254247 -19.254247 -11.437626 3.6299655 -3.9426003 -34.000244 -19.254247 0 1469900 -19.255066 -19.255066 -0.24404195 -2.7429964 0.12279794 1.8880726 -19.255066 0 1470000 -19.255092 -19.255092 -0.22750365 -0.43452555 -0.35731765 0.10933227 -19.255092 0 1470100 -19.255092 -19.255092 -0.068992139 -0.12998021 -0.074410393 -0.002585811 -19.255092 0 1470200 -19.255092 -19.255092 -0.13518779 -0.17784144 -0.15569106 -0.072030878 -19.255092 0 1470300 -19.255092 -19.255092 0.022567264 0.039898672 0.04219903 -0.01439591 -19.255092 0 1470400 -19.255092 -19.255092 -0.0018447393 -0.0048995867 -0.0044938364 0.0038592053 -19.255092 0 1470500 -19.255092 -19.255092 7.1860957e-05 0.00021813979 0.00033950959 -0.00034206651 -19.255092 0 1470529 -19.255092 -19.255092 1.2394542e-05 1.6796126e-05 1.6915351e-05 3.4721479e-06 -19.255092 0 Loop time of 4.56394 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.254246672 -19.2550923256 -19.2550923256 Force two-norm initial, final = 0.147215 1.43418e-07 Force max component initial, final = 0.143068 7.11537e-08 Final line search alpha, max atom move = 0.5 3.55768e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3817 | 4.3817 | 4.3817 | 0.0 | 96.01 Neigh | 0.042383 | 0.042383 | 0.042383 | 0.0 | 0.93 Comm | 0.036655 | 0.036655 | 0.036655 | 0.0 | 0.80 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.02 Other | | 0.1022 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470529 -19.264149 -19.264149 -10.789843 3.6253606 -3.9491152 -32.045775 -19.264149 0 1470600 -19.264886 -19.264886 -1.1735438 -2.730763 1.1120168 -1.9018852 -19.264886 0 1470700 -19.264909 -19.264909 0.36424327 0.59826799 0.49640499 -0.0019431681 -19.264909 0 1470800 -19.264914 -19.264914 0.066300708 0.090012293 0.045171856 0.063717975 -19.264914 0 1470900 -19.264914 -19.264914 -0.0033048543 -0.057482879 0.0456637 0.0019046163 -19.264914 0 1471000 -19.264914 -19.264914 -0.011984557 -0.011532128 -0.0091226159 -0.015298926 -19.264914 0 1471100 -19.264914 -19.264914 -0.0019879789 0.00021823783 -0.0049745204 -0.0012076541 -19.264914 0 1471200 -19.264915 -19.264915 -0.0072357465 -0.010076242 -0.0078968736 -0.0037341235 -19.264915 0 1471300 -19.264915 -19.264915 -0.016282927 0.011336549 -0.032221628 -0.027963703 -19.264915 0 1471400 -19.264915 -19.264915 -0.00010794149 0.010073064 0.011842361 -0.02223925 -19.264915 0 1471500 -19.264915 -19.264915 0.0038584888 -0.00054688588 0.011668274 0.00045407796 -19.264915 0 1471600 -19.264915 -19.264915 0.0022430686 0.0024518998 -0.00015459639 0.0044319025 -19.264915 0 1471700 -19.264915 -19.264915 -0.00073728956 -0.00059194795 -0.00039618633 -0.0012237344 -19.264915 0 1471800 -19.264915 -19.264915 7.2704329e-05 4.2759173e-05 5.8323026e-05 0.00011703079 -19.264915 0 1471900 -19.264915 -19.264915 -3.5655851e-06 -1.3529214e-06 -3.8094005e-06 -5.5344332e-06 -19.264915 0 1471940 -19.264915 -19.264915 -7.821988e-10 -1.1810326e-08 -1.7936734e-08 2.7400464e-08 -19.264915 0 Loop time of 9.02964 on 1 procs for 1411 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2641485228 -19.2649145308 -19.2649145308 Force two-norm initial, final = 0.138974 5.25651e-10 Force max component initial, final = 0.13479 1.24294e-10 Final line search alpha, max atom move = 0.5 6.21468e-11 Iterations, force evaluations = 1411 2819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7043 | 8.7043 | 8.7043 | 0.0 | 96.40 Neigh | 0.050512 | 0.050512 | 0.050512 | 0.0 | 0.56 Comm | 0.070849 | 0.070849 | 0.070849 | 0.0 | 0.78 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.0016026 | 0.0016026 | 0.0016026 | 0.0 | 0.02 Other | | 0.202 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 56 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471940 -19.272389 -19.272389 -8.9134149 3.2558447 -3.7425881 -26.253501 -19.272389 0 1472000 -19.272884 -19.272884 0.94892225 1.2341829 0.76326405 0.8493198 -19.272884 0 1472100 -19.272898 -19.272898 0.021303403 -0.0077243623 -0.060052475 0.13168704 -19.272898 0 1472200 -19.272898 -19.272898 0.048430052 0.030989998 0.010253719 0.10404644 -19.272898 0 1472300 -19.272898 -19.272898 0.034966203 0.084197535 0.017684351 0.0030167239 -19.272898 0 1472400 -19.272899 -19.272899 -0.0043423626 -0.0074214069 0.0023477752 -0.0079534563 -19.272899 0 1472500 -19.272899 -19.272899 -0.0044359781 -0.010464914 -0.0029655401 0.00012251928 -19.272899 0 1472600 -19.272899 -19.272899 0.0028349057 0.0044165574 -4.7002339e-05 0.0041351621 -19.272899 0 1472700 -19.272899 -19.272899 0.00024852084 0.00061948471 0.00082768629 -0.00070160847 -19.272899 0 1472738 -19.272899 -19.272899 0.0021333194 0.0030625723 0.0024328156 0.00090457025 -19.272899 0 Loop time of 5.07339 on 1 procs for 798 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2723885185 -19.2728985037 -19.2728985037 Force two-norm initial, final = 0.114238 1.69598e-05 Force max component initial, final = 0.110386 1.28712e-05 Final line search alpha, max atom move = 1 1.28712e-05 Iterations, force evaluations = 798 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8843 | 4.8843 | 4.8843 | 0.0 | 96.27 Neigh | 0.035937 | 0.035937 | 0.035937 | 0.0 | 0.71 Comm | 0.039543 | 0.039543 | 0.039543 | 0.0 | 0.78 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.00 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.02 Other | | 0.1126 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472738 -19.277208 -19.277208 -4.9327148 2.7534169 -2.8473596 -14.704202 -19.277208 0 1472800 -19.277367 -19.277367 -0.021502847 -0.0132008 -0.036207612 -0.015100128 -19.277367 0 1472900 -19.277369 -19.277369 0.035768055 0.035703219 0.029314716 0.042286229 -19.277369 0 1473000 -19.277369 -19.277369 -0.024159659 -0.021017347 -0.014358958 -0.037102673 -19.277369 0 1473100 -19.277369 -19.277369 -0.00011316072 -0.00052419079 -0.00013068195 0.00031539057 -19.277369 0 1473200 -19.277369 -19.277369 -0.00083595498 -0.0018220167 -0.00090059471 0.00021474642 -19.277369 0 1473300 -19.277369 -19.277369 -8.6438273e-06 -2.8730894e-05 5.7268638e-06 -2.9274524e-06 -19.277369 0 1473400 -19.277369 -19.277369 -4.2393326e-08 -8.1680984e-08 6.7016305e-08 -1.125153e-07 -19.277369 0 1473500 -19.277369 -19.277369 -2.6273687e-08 -7.5208792e-09 -8.2104187e-08 1.0804006e-08 -19.277369 0 1473600 -19.277369 -19.277369 -3.0283482e-08 -2.7027506e-09 -3.0390311e-08 -5.7757386e-08 -19.277369 0 1473601 -19.277369 -19.277369 1.9532722e-08 3.716849e-08 4.5881826e-08 -2.4452149e-08 -19.277369 0 Loop time of 5.28361 on 1 procs for 863 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2772079475 -19.2773693068 -19.2773693068 Force two-norm initial, final = 0.0651118 2.71318e-10 Force max component initial, final = 0.0618071 1.92841e-10 Final line search alpha, max atom move = 1 1.92841e-10 Iterations, force evaluations = 863 1723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1075 | 5.1075 | 5.1075 | 0.0 | 96.67 Neigh | 0.016635 | 0.016635 | 0.016635 | 0.0 | 0.31 Comm | 0.040764 | 0.040764 | 0.040764 | 0.0 | 0.77 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.00 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.02 Other | | 0.1176 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473601 -19.277048 -19.277048 0.40795473 1.7377494 -1.4690831 0.95519788 -19.277048 0 1473700 -19.277049 -19.277049 0.0065237827 0.011704649 0.0056068874 0.0022598122 -19.277049 0 1473800 -19.277049 -19.277049 0.00014682126 -0.00096526598 0.00055721955 0.0008485102 -19.277049 0 1473900 -19.277049 -19.277049 7.2127094e-05 5.4968456e-05 0.00019885306 -3.7440236e-05 -19.277049 0 1474000 -19.277049 -19.277049 -4.6302372e-05 -0.00010813644 -4.8969946e-05 1.8199271e-05 -19.277049 0 1474020 -19.277049 -19.277049 -6.159367e-05 0.00026655863 -9.8611923e-05 -0.00035272772 -19.277049 0 Loop time of 2.68912 on 1 procs for 419 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2770481727 -19.2770489967 -19.2770489967 Force two-norm initial, final = 0.0103994 1.9123e-06 Force max component initial, final = 0.00730326 1.48241e-06 Final line search alpha, max atom move = 1 1.48241e-06 Iterations, force evaluations = 419 837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6087 | 2.6087 | 2.6087 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019731 | 0.019731 | 0.019731 | 0.0 | 0.73 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.00 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.02 Other | | 0.0601 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474020 -19.271615 -19.271615 6.4286334 0.70278205 0.18227559 18.400843 -19.271615 0 1474100 -19.271836 -19.271836 0.02566791 0.6825295 -0.29160404 -0.31392174 -19.271836 0 1474200 -19.271839 -19.271839 0.077124916 0.1141214 0.15639904 -0.039145688 -19.271839 0 1474300 -19.271839 -19.271839 0.048844397 0.08548344 0.055638665 0.0054110846 -19.271839 0 1474400 -19.271839 -19.271839 0.041722785 0.009890991 0.021657941 0.093619424 -19.271839 0 1474500 -19.271839 -19.271839 0.0059721256 0.0024167838 -0.0053421406 0.020841734 -19.271839 0 1474600 -19.271839 -19.271839 0.00031001196 -0.0014896309 -0.00086783172 0.0032874985 -19.271839 0 1474614 -19.271839 -19.271839 0.0009027025 0.0011282265 0.0014764949 0.00010338607 -19.271839 0 Loop time of 3.75952 on 1 procs for 594 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2716147866 -19.2718389284 -19.2718389284 Force two-norm initial, final = 0.0787967 8.27795e-06 Force max component initial, final = 0.0773344 6.20645e-06 Final line search alpha, max atom move = 1 6.20645e-06 Iterations, force evaluations = 594 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6189 | 3.6189 | 3.6189 | 0.0 | 96.26 Neigh | 0.027013 | 0.027013 | 0.027013 | 0.0 | 0.72 Comm | 0.029522 | 0.029522 | 0.029522 | 0.0 | 0.79 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.02 Other | | 0.08325 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474614 -19.262198 -19.262198 11.288218 -0.77877331 1.5779131 33.065515 -19.262198 0 1474700 -19.26288 -19.26288 0.089024611 0.11103956 0.086448372 0.069585903 -19.26288 0 1474800 -19.262888 -19.262888 0.19938557 0.27933653 0.27853914 0.040281032 -19.262888 0 1474900 -19.262888 -19.262888 -0.097139282 -0.13641976 0.0095155743 -0.16451366 -19.262888 0 1475000 -19.262889 -19.262889 -0.047721069 -0.039771851 -0.062302891 -0.041088467 -19.262889 0 1475100 -19.262889 -19.262889 -0.059787238 -0.020063968 -0.090088763 -0.069208981 -19.262889 0 1475200 -19.262889 -19.262889 -0.017759553 -0.0020845774 -0.051148622 -4.5458354e-05 -19.262889 0 1475300 -19.262889 -19.262889 -0.010563237 -0.0047836261 -0.018900424 -0.0080056619 -19.262889 0 1475400 -19.262889 -19.262889 -0.0010582401 -0.001519247 -0.00081137284 -0.00084410032 -19.262889 0 1475500 -19.262889 -19.262889 -0.00018545835 -0.00017521374 -0.00015570826 -0.00022545304 -19.262889 0 1475600 -19.262889 -19.262889 1.402299e-05 1.9082715e-05 2.4722085e-05 -1.7358295e-06 -19.262889 0 1475671 -19.262889 -19.262889 4.4303304e-09 7.4244177e-08 -5.3819581e-08 -7.1336045e-09 -19.262889 0 Loop time of 6.72979 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2621984826 -19.262889402 -19.262889402 Force two-norm initial, final = 0.141683 1.97585e-08 Force max component initial, final = 0.138992 4.544e-09 Final line search alpha, max atom move = 0.5 2.272e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4721 | 6.4721 | 6.4721 | 0.0 | 96.17 Neigh | 0.050888 | 0.050888 | 0.050888 | 0.0 | 0.76 Comm | 0.053558 | 0.053558 | 0.053558 | 0.0 | 0.80 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0012102 | 0.0012102 | 0.0012102 | 0.0 | 0.02 Other | | 0.1518 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475671 -19.25083 -19.25083 14.038565 -2.2510332 2.4519455 41.914781 -19.25083 0 1475700 -19.251808 -19.251808 -0.79877643 1.130531 -0.79488406 -2.7319763 -19.251808 0 1475800 -19.251899 -19.251899 -0.030629316 -0.022052144 -0.0030756145 -0.066760188 -19.251899 0 1475900 -19.251899 -19.251899 -0.10304447 -0.0020424959 -0.11309322 -0.19399771 -19.251899 0 1476000 -19.2519 -19.2519 -0.1010087 -0.080857843 -0.021503215 -0.20066503 -19.2519 0 1476100 -19.251901 -19.251901 0.0069017138 0.0061776753 0.0044651593 0.010062307 -19.251901 0 1476200 -19.251901 -19.251901 -5.4702019e-05 0.0023616826 -0.00080164695 -0.0017241417 -19.251901 0 1476300 -19.251901 -19.251901 -0.00093239287 -0.0012655559 -0.00041136763 -0.001120255 -19.251901 0 1476377 -19.251901 -19.251901 -2.1469472e-09 2.802392e-07 8.7186934e-08 -3.7386698e-07 -19.251901 0 Loop time of 4.53114 on 1 procs for 706 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2508303956 -19.2519006752 -19.2519006752 Force two-norm initial, final = 0.179935 2.57074e-08 Force max component initial, final = 0.176249 5.44711e-09 Final line search alpha, max atom move = 0.5 2.72355e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3382 | 4.3382 | 4.3382 | 0.0 | 95.74 Neigh | 0.054087 | 0.054087 | 0.054087 | 0.0 | 1.19 Comm | 0.037019 | 0.037019 | 0.037019 | 0.0 | 0.82 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.00 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.02 Other | | 0.1009 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 55 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476377 -19.239157 -19.239157 15.14725 -2.8202277 2.8172374 45.44474 -19.239157 0 1476400 -19.240222 -19.240222 -0.62004733 -1.6564259 -3.6625624 3.4588463 -19.240222 0 1476500 -19.240369 -19.240369 0.011346093 0.07235865 -0.036617814 -0.0017025569 -19.240369 0 1476600 -19.240371 -19.240371 0.016322357 -0.0048309715 -0.0019884487 0.055786491 -19.240371 0 1476700 -19.240371 -19.240371 0.056970174 0.10053134 0.075193606 -0.0048144203 -19.240371 0 1476800 -19.240372 -19.240372 0.036515467 0.028673971 0.016293196 0.064579233 -19.240372 0 1476900 -19.240372 -19.240372 -0.0071442561 -0.023217956 -0.0064384043 0.0082235926 -19.240372 0 1476970 -19.240372 -19.240372 -0.00067896383 -0.0012162871 -0.00069708764 -0.00012351672 -19.240372 0 Loop time of 3.40562 on 1 procs for 593 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2391569924 -19.2403715395 -19.2403715395 Force two-norm initial, final = 0.195196 5.93474e-06 Force max component initial, final = 0.191171 5.1195e-06 Final line search alpha, max atom move = 1 5.1195e-06 Iterations, force evaluations = 593 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2444 | 3.2444 | 3.2444 | 0.0 | 95.27 Neigh | 0.054703 | 0.054703 | 0.054703 | 0.0 | 1.61 Comm | 0.02969 | 0.02969 | 0.02969 | 0.0 | 0.87 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.00 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.02 Other | | 0.07613 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 66 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476970 -19.228185 -19.228185 14.535156 -3.5206323 2.7405541 44.385545 -19.228185 0 1477000 -19.229219 -19.229219 -1.8841263 -0.18767551 -1.8389354 -3.6257681 -19.229219 0 1477100 -19.229321 -19.229321 0.077497777 -0.24999921 0.4335778 0.048914742 -19.229321 0 1477200 -19.229323 -19.229323 0.056045557 -0.20321823 0.052286849 0.31906805 -19.229323 0 1477300 -19.229326 -19.229326 0.029766173 0.32817183 -0.11035602 -0.12851729 -19.229326 0 1477400 -19.22933 -19.22933 -0.04234042 -0.011151391 -0.11159831 -0.0042715564 -19.22933 0 1477500 -19.22933 -19.22933 -0.020912984 0.01186113 -0.050234807 -0.024365274 -19.22933 0 1477600 -19.22933 -19.22933 -0.0087325037 -0.021122403 -0.001709379 -0.0033657289 -19.22933 0 1477700 -19.22933 -19.22933 -0.010812049 -0.0050440702 -0.012257533 -0.015134543 -19.22933 0 1477800 -19.22933 -19.22933 -0.00058973762 -0.00042153309 -0.0011558367 -0.00019184311 -19.22933 0 1477900 -19.22933 -19.22933 -6.6568925e-05 -4.0161248e-06 -0.00044760032 0.00025190967 -19.22933 0 1477957 -19.22933 -19.22933 0.00031434793 0.0013334155 0.00027729016 -0.00066766188 -19.22933 0 Loop time of 5.65732 on 1 procs for 987 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2281850293 -19.229330418 -19.229330418 Force two-norm initial, final = 0.190877 6.40911e-06 Force max component initial, final = 0.186801 5.61498e-06 Final line search alpha, max atom move = 1 5.61498e-06 Iterations, force evaluations = 987 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4368 | 5.4368 | 5.4368 | 0.0 | 96.10 Neigh | 0.045217 | 0.045217 | 0.045217 | 0.0 | 0.80 Comm | 0.04663 | 0.04663 | 0.04663 | 0.0 | 0.82 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.00 Modify | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.02 Other | | 0.1274 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477957 -19.218442 -19.218442 13.366371 -3.3712706 2.6774162 40.792969 -19.218442 0 1478000 -19.219351 -19.219351 -4.7849034 0.36126892 -9.5836169 -5.1323623 -19.219351 0 1478100 -19.219396 -19.219396 0.052785533 0.023603144 -0.0085548622 0.14330832 -19.219396 0 1478200 -19.219396 -19.219396 -0.025535063 -0.011585939 -0.016823881 -0.048195368 -19.219396 0 1478300 -19.219396 -19.219396 0.0054486333 -0.0064440123 0.001843224 0.020946688 -19.219396 0 1478400 -19.219396 -19.219396 5.9716597e-05 9.4894282e-05 7.9555362e-05 4.7001466e-06 -19.219396 0 1478500 -19.219396 -19.219396 1.0080325e-05 -4.6312144e-06 1.6106473e-05 1.8765717e-05 -19.219396 0 1478600 -19.219396 -19.219396 7.6970661e-08 2.6331794e-07 -1.4330842e-07 1.1090246e-07 -19.219396 0 1478605 -19.219396 -19.219396 -5.6446446e-08 1.4581853e-08 -9.7872392e-08 -8.6048798e-08 -19.219396 0 Loop time of 3.7883 on 1 procs for 648 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2184424947 -19.2193963576 -19.2193963576 Force two-norm initial, final = 0.175502 5.54759e-10 Force max component initial, final = 0.17176 4.1225e-10 Final line search alpha, max atom move = 1 4.1225e-10 Iterations, force evaluations = 648 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6324 | 3.6324 | 3.6324 | 0.0 | 95.88 Neigh | 0.038682 | 0.038682 | 0.038682 | 0.0 | 1.02 Comm | 0.031492 | 0.031492 | 0.031492 | 0.0 | 0.83 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.02 Other | | 0.08491 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 43 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478605 -19.210126 -19.210126 11.418546 -3.2593862 2.2571853 35.25784 -19.210126 0 1478700 -19.210845 -19.210845 -0.0030336995 0.033248785 0.047698441 -0.090048324 -19.210845 0 1478800 -19.210848 -19.210848 0.0066383364 0.0036849154 -0.064122602 0.080352696 -19.210848 0 1478900 -19.210848 -19.210848 0.0062055084 0.0028582681 -0.0052102051 0.020968462 -19.210848 0 1479000 -19.210848 -19.210848 -0.0013580247 -0.00091214544 -0.0011774145 -0.0019845141 -19.210848 0 1479100 -19.210848 -19.210848 0.0012502143 0.00089953291 0.00070736977 0.0021437403 -19.210848 0 1479200 -19.210848 -19.210848 -0.00028369783 -0.00013479305 -0.00011192931 -0.00060437112 -19.210848 0 1479300 -19.210848 -19.210848 6.6033129e-05 -5.6544954e-06 2.4650713e-05 0.00017910317 -19.210848 0 1479400 -19.210848 -19.210848 -6.9539611e-06 -8.9434359e-06 -1.0793031e-05 -1.1254165e-06 -19.210848 0 1479500 -19.210848 -19.210848 -1.2634181e-06 1.5737142e-06 2.7750072e-06 -8.1389758e-06 -19.210848 0 1479502 -19.210848 -19.210848 -1.6230695e-06 -3.8251473e-06 -5.1322881e-06 4.088227e-06 -19.210848 0 Loop time of 5.62841 on 1 procs for 897 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2101255983 -19.2108481431 -19.2108481431 Force two-norm initial, final = 0.151836 3.72273e-08 Force max component initial, final = 0.148518 2.16263e-08 Final line search alpha, max atom move = 1 2.16263e-08 Iterations, force evaluations = 897 1789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4111 | 5.4111 | 5.4111 | 0.0 | 96.14 Neigh | 0.049475 | 0.049475 | 0.049475 | 0.0 | 0.88 Comm | 0.044145 | 0.044145 | 0.044145 | 0.0 | 0.78 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.02 Other | | 0.1225 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479502 -19.2033 -19.2033 9.4320347 -2.8793451 1.8443008 29.331149 -19.2033 0 1479600 -19.203794 -19.203794 -0.79830418 -0.098417979 -1.479194 -0.8173006 -19.203794 0 1479700 -19.2038 -19.2038 5.0716682e-05 0.010516419 0.00065275149 -0.011017021 -19.2038 0 1479800 -19.2038 -19.2038 -0.0025780877 0.0014291857 0.022029451 -0.0311929 -19.2038 0 1479900 -19.2038 -19.2038 -0.0041017901 -0.0039066516 -0.00069828541 -0.0077004332 -19.2038 0 1480000 -19.2038 -19.2038 -8.5250124e-06 -0.00012110637 -2.6753366e-05 0.0001222847 -19.2038 0 1480100 -19.2038 -19.2038 7.2104922e-06 7.0561365e-06 1.2847474e-05 1.7278663e-06 -19.2038 0 1480200 -19.2038 -19.2038 -9.9974966e-07 -8.1185328e-07 -6.5981325e-07 -1.5275824e-06 -19.2038 0 1480208 -19.2038 -19.2038 3.5220964e-09 5.033436e-09 -4.782296e-10 6.0110827e-09 -19.2038 0 Loop time of 4.72371 on 1 procs for 706 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2033004639 -19.203800404 -19.203800404 Force two-norm initial, final = 0.12637 4.21553e-09 Force max component initial, final = 0.1236 8.31878e-10 Final line search alpha, max atom move = 0.5 4.15939e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.553 | 4.553 | 4.553 | 0.0 | 96.39 Neigh | 0.035688 | 0.035688 | 0.035688 | 0.0 | 0.76 Comm | 0.035223 | 0.035223 | 0.035223 | 0.0 | 0.75 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.02 Other | | 0.09884 | | | 2.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480208 -19.197959 -19.197959 7.369076 -2.3416302 1.4048275 23.044031 -19.197959 0 1480300 -19.198267 -19.198267 0.50659081 0.082067989 0.034117148 1.4035873 -19.198267 0 1480400 -19.19827 -19.19827 0.0012793336 0.013097386 0.012373458 -0.021632843 -19.19827 0 1480500 -19.19827 -19.19827 0.0054907826 0.0035106169 0.0030191085 0.0099426224 -19.19827 0 1480600 -19.19827 -19.19827 -0.00011746288 0.00048490169 -0.00085787059 2.0580257e-05 -19.19827 0 1480700 -19.19827 -19.19827 -0.0023495686 -0.00051758097 -0.0032054628 -0.0033256621 -19.19827 0 1480800 -19.19827 -19.19827 2.3059613e-05 1.8191108e-05 5.365947e-07 5.0451136e-05 -19.19827 0 1480900 -19.19827 -19.19827 4.5598168e-06 2.1945575e-05 -1.3943139e-05 5.677014e-06 -19.19827 0 1480919 -19.19827 -19.19827 -1.5660347e-08 -5.38609e-07 4.5022201e-07 4.1405949e-08 -19.19827 0 Loop time of 5.13139 on 1 procs for 711 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.197958591 -19.1982704327 -19.1982704327 Force two-norm initial, final = 0.0993111 5.80063e-09 Force max component initial, final = 0.0971379 2.27106e-09 Final line search alpha, max atom move = 0.5 1.13553e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9066 | 4.9066 | 4.9066 | 0.0 | 95.62 Neigh | 0.028862 | 0.028862 | 0.028862 | 0.0 | 0.56 Comm | 0.047189 | 0.047189 | 0.047189 | 0.0 | 0.92 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.02 Other | | 0.1478 | | | 2.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480919 -19.194079 -19.194079 5.2545618 -1.9269355 1.0076757 16.682945 -19.194079 0 1481000 -19.194238 -19.194238 -0.34627892 -0.56960511 -0.310744 -0.15848765 -19.194238 0 1481100 -19.194241 -19.194241 -0.11657399 -0.34744784 -0.072416212 0.070142094 -19.194241 0 1481200 -19.194242 -19.194242 -0.095789367 -0.0052739511 -0.19691619 -0.085177958 -19.194242 0 1481300 -19.194245 -19.194245 0.035279892 0.037539808 0.035444943 0.032854923 -19.194245 0 1481400 -19.194245 -19.194245 -0.00042497568 -0.00090191579 -0.00044278747 6.9776214e-05 -19.194245 0 1481500 -19.194245 -19.194245 -1.0389919e-05 -5.3403918e-06 -8.8079438e-06 -1.7021422e-05 -19.194245 0 1481600 -19.194245 -19.194245 4.3615431e-08 1.4518326e-06 -8.059134e-08 -1.240395e-06 -19.194245 0 1481625 -19.194245 -19.194245 1.9559935e-10 1.6320531e-09 -2.4917405e-09 1.4464854e-09 -19.194245 0 Loop time of 4.81348 on 1 procs for 706 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1940790881 -19.1942451474 -19.1942451474 Force two-norm initial, final = 0.072008 2.82797e-09 Force max component initial, final = 0.0703422 6.07107e-10 Final line search alpha, max atom move = 0.5 3.03554e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6538 | 4.6538 | 4.6538 | 0.0 | 96.68 Neigh | 0.01671 | 0.01671 | 0.01671 | 0.0 | 0.35 Comm | 0.035916 | 0.035916 | 0.035916 | 0.0 | 0.75 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.02 Other | | 0.1061 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481625 -19.191638 -19.191638 3.414487 -1.1511713 0.71864424 10.675988 -19.191638 0 1481700 -19.191703 -19.191703 0.064743502 0.22087332 0.40285105 -0.42949386 -19.191703 0 1481800 -19.191704 -19.191704 0.04305941 0.049504098 -0.025937257 0.10561139 -19.191704 0 1481900 -19.191704 -19.191704 0.064080762 0.0061215412 0.11705295 0.069067795 -19.191704 0 1482000 -19.191705 -19.191705 0.00041814581 0.0026006199 -0.00075242024 -0.00059376227 -19.191705 0 1482100 -19.191705 -19.191705 0.0068058078 -0.0024914683 0.025243284 -0.0023343928 -19.191705 0 1482200 -19.191705 -19.191705 -0.0018042822 -0.0049007724 -0.00081596849 0.00030389418 -19.191705 0 1482300 -19.191705 -19.191705 0.00216969 0.0023748087 0.0069956256 -0.0028613641 -19.191705 0 1482400 -19.191705 -19.191705 0.00043716089 0.001647632 0.0016416131 -0.0019777624 -19.191705 0 1482500 -19.191705 -19.191705 0.00020781517 -0.00049502363 -0.00049691658 0.0016153857 -19.191705 0 1482600 -19.191705 -19.191705 -0.00049122624 0.00012681916 0.000132238 -0.0017327359 -19.191705 0 1482700 -19.191705 -19.191705 0.00077775852 0.0002930992 0.0012635137 0.00077666267 -19.191705 0 1482800 -19.191705 -19.191705 7.724122e-05 0.00015342391 -1.3353813e-05 9.1653557e-05 -19.191705 0 1482816 -19.191705 -19.191705 0.00015511848 0.00032986969 -1.9446199e-05 0.00015493195 -19.191705 0 Loop time of 7.91136 on 1 procs for 1191 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1916376062 -19.1917052029 -19.1917052029 Force two-norm initial, final = 0.0460437 1.55073e-06 Force max component initial, final = 0.0450229 1.39132e-06 Final line search alpha, max atom move = 1 1.39132e-06 Iterations, force evaluations = 1191 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6582 | 7.6582 | 7.6582 | 0.0 | 96.80 Neigh | 0.011778 | 0.011778 | 0.011778 | 0.0 | 0.15 Comm | 0.059495 | 0.059495 | 0.059495 | 0.0 | 0.75 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.0014513 | 0.0014513 | 0.0014513 | 0.0 | 0.02 Other | | 0.1802 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482816 -19.190613 -19.190613 1.4467831 -0.3899458 0.27759082 4.4527044 -19.190613 0 1482900 -19.190625 -19.190625 0.050853579 0.0039666216 0.26097572 -0.1123816 -19.190625 0 1483000 -19.190625 -19.190625 -0.047193906 -0.014719962 -0.12360114 -0.0032606149 -19.190625 0 1483100 -19.190625 -19.190625 0.027715033 0.045488658 0.058807735 -0.021151295 -19.190625 0 1483200 -19.190626 -19.190626 0.061671047 0.091967646 0.083329336 0.0097161601 -19.190626 0 1483300 -19.190626 -19.190626 0.0015434765 -0.0062356974 -0.00027499186 0.011141119 -19.190626 0 1483400 -19.190626 -19.190626 0.00038027693 -8.9371907e-05 -0.0012571546 0.0024873573 -19.190626 0 1483500 -19.190626 -19.190626 -5.2142034e-06 2.8529466e-05 -6.0031955e-05 1.5859879e-05 -19.190626 0 1483522 -19.190626 -19.190626 -1.8773524e-06 -2.5812681e-06 -1.3438674e-06 -1.7069218e-06 -19.190626 0 Loop time of 4.60938 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1906133591 -19.1906255555 -19.1906255555 Force two-norm initial, final = 0.0191704 4.05783e-07 Force max component initial, final = 0.0187804 6.90313e-08 Final line search alpha, max atom move = 0.5 3.45157e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4649 | 4.4649 | 4.4649 | 0.0 | 96.87 Neigh | 0.0047669 | 0.0047669 | 0.0047669 | 0.0 | 0.10 Comm | 0.03459 | 0.03459 | 0.03459 | 0.0 | 0.75 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.02 Other | | 0.1041 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483522 -19.190993 -19.190993 -0.46495517 0.18437637 -0.045995598 -1.5332463 -19.190993 0 1483600 -19.190995 -19.190995 0.014494932 -0.0016414049 0.055836864 -0.010710662 -19.190995 0 1483700 -19.190995 -19.190995 -0.0028744267 -0.0015798152 0.0032229113 -0.010266376 -19.190995 0 1483800 -19.190995 -19.190995 -0.00092370658 -0.00021845678 -0.0008794506 -0.0016732124 -19.190995 0 1483877 -19.190995 -19.190995 -5.1670841e-08 -5.4664416e-08 -2.420451e-08 -7.6143598e-08 -19.190995 0 Loop time of 2.03682 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1909933747 -19.1909947274 -19.1909947274 Force two-norm initial, final = 0.00660344 3.08288e-08 Force max component initial, final = 0.0064672 6.18567e-09 Final line search alpha, max atom move = 0.5 3.09283e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9735 | 1.9735 | 1.9735 | 0.0 | 96.89 Neigh | 0.001606 | 0.001606 | 0.001606 | 0.0 | 0.08 Comm | 0.015709 | 0.015709 | 0.015709 | 0.0 | 0.77 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.02 Other | | 0.04556 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483877 -19.192789 -19.192789 -2.2950292 0.77048284 -0.43715736 -7.218413 -19.192789 0 1483900 -19.192818 -19.192818 0.12348197 -0.31412265 1.2180871 -0.53351859 -19.192818 0 1484000 -19.192822 -19.192822 -0.019459316 -0.028105167 -0.022602344 -0.0076704373 -19.192822 0 1484100 -19.192822 -19.192822 0.0030670172 -0.0010911355 0.011131199 -0.00083901168 -19.192822 0 1484200 -19.192822 -19.192822 -0.0017970796 0.00063829498 -0.0075482289 0.0015186951 -19.192822 0 1484300 -19.192822 -19.192822 0.0016583906 0.0012825921 0.005228036 -0.0015354562 -19.192822 0 1484400 -19.192822 -19.192822 0.00026343978 0.00050793762 0.00041088734 -0.00012850561 -19.192822 0 1484500 -19.192822 -19.192822 4.2241965e-06 7.1548711e-06 2.9294587e-06 2.5882597e-06 -19.192822 0 1484564 -19.192822 -19.192822 1.1103424e-07 -1.7016201e-07 -9.441977e-07 1.4474624e-06 -19.192822 0 Loop time of 4.33544 on 1 procs for 687 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.192788538 -19.1928216217 -19.1928216217 Force two-norm initial, final = 0.0311273 7.3937e-09 Force max component initial, final = 0.0304466 6.10526e-09 Final line search alpha, max atom move = 1 6.10526e-09 Iterations, force evaluations = 687 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1968 | 4.1968 | 4.1968 | 0.0 | 96.80 Neigh | 0.0067012 | 0.0067012 | 0.0067012 | 0.0 | 0.15 Comm | 0.032843 | 0.032843 | 0.032843 | 0.0 | 0.76 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.00 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.02 Other | | 0.09812 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484564 -19.196003 -19.196003 -4.0415442 1.4523533 -0.77608053 -12.800905 -19.196003 0 1484600 -19.196103 -19.196103 -0.035724824 -0.065586083 -0.075002884 0.033414496 -19.196103 0 1484700 -19.196109 -19.196109 -0.19168883 -0.2207641 -0.16852389 -0.1857785 -19.196109 0 1484800 -19.196109 -19.196109 0.018077352 0.0153701 0.021275607 0.017586348 -19.196109 0 1484900 -19.196109 -19.196109 -0.010512409 -0.0036612337 -0.010083584 -0.01779241 -19.196109 0 1485000 -19.196109 -19.196109 -0.0017065186 -0.0029715351 -0.0017159039 -0.00043211684 -19.196109 0 1485100 -19.196109 -19.196109 0.00085089625 0.0007439715 0.00057261029 0.001236107 -19.196109 0 1485200 -19.196109 -19.196109 -0.00045303515 -0.00060378913 4.8114449e-05 -0.00080343076 -19.196109 0 1485290 -19.196109 -19.196109 -1.6308356e-07 -8.9172758e-05 8.2680474e-05 6.0030327e-06 -19.196109 0 Loop time of 4.42412 on 1 procs for 726 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1960032399 -19.1961094792 -19.1961094792 Force two-norm initial, final = 0.0552397 5.77918e-07 Force max component initial, final = 0.0539882 3.76024e-07 Final line search alpha, max atom move = 0.5 1.88012e-07 Iterations, force evaluations = 726 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.277 | 4.277 | 4.277 | 0.0 | 96.68 Neigh | 0.014222 | 0.014222 | 0.014222 | 0.0 | 0.32 Comm | 0.033762 | 0.033762 | 0.033762 | 0.0 | 0.76 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.00 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.02 Other | | 0.09813 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485290 -19.200664 -19.200664 -5.7868923 1.924656 -1.0677271 -18.217606 -19.200664 0 1485300 -19.200828 -19.200828 -11.429342 -8.9958358 -9.055142 -16.237047 -19.200828 0 1485400 -19.200883 -19.200883 -0.075125474 -0.14628112 0.015141239 -0.094236543 -19.200883 0 1485500 -19.200884 -19.200884 -0.0041922074 -0.011327219 -0.0048793148 0.0036299116 -19.200884 0 1485600 -19.200884 -19.200884 0.01140322 0.017824156 0.012515602 0.0038699025 -19.200884 0 1485700 -19.200884 -19.200884 -0.0015505251 -0.0014129283 -0.0070540003 0.0038153532 -19.200884 0 1485800 -19.200884 -19.200884 -0.00027975414 -0.00066956483 -0.00055891561 0.00038921802 -19.200884 0 1485900 -19.200884 -19.200884 -5.1890865e-05 -0.00015662366 -5.7049175e-05 5.8000242e-05 -19.200884 0 1485996 -19.200884 -19.200884 -2.7829517e-07 1.5051925e-07 -7.1371905e-07 -2.7168571e-07 -19.200884 0 Loop time of 4.19204 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2006642852 -19.2008839962 -19.2008839962 Force two-norm initial, final = 0.0785386 2.25372e-07 Force max component initial, final = 0.0768213 5.18812e-08 Final line search alpha, max atom move = 0.5 2.59406e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0407 | 4.0407 | 4.0407 | 0.0 | 96.39 Neigh | 0.023803 | 0.023803 | 0.023803 | 0.0 | 0.57 Comm | 0.032976 | 0.032976 | 0.032976 | 0.0 | 0.79 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.02 Other | | 0.09358 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485996 -19.206803 -19.206803 -7.672661 2.1556411 -1.581909 -23.591715 -19.206803 0 1486000 -19.206919 -19.206919 -0.54254153 6.8467481 18.85106 -27.325433 -19.206919 0 1486100 -19.207175 -19.207175 0.037811982 0.1729699 0.090775519 -0.15030947 -19.207175 0 1486200 -19.207175 -19.207175 -0.041917671 -0.041518194 -0.013589306 -0.070645511 -19.207175 0 1486300 -19.207176 -19.207176 -0.030672819 -0.0055604895 -0.036099337 -0.050358629 -19.207176 0 1486400 -19.207176 -19.207176 0.0022076156 0.00016444733 0.0019528514 0.004505548 -19.207176 0 1486500 -19.207176 -19.207176 0.0032714381 0.015873222 -0.004444908 -0.001614 -19.207176 0 1486600 -19.207176 -19.207176 0.00011339012 0.00017995084 -0.00022885445 0.00038907396 -19.207176 0 1486700 -19.207176 -19.207176 4.4390885e-06 0.00066312501 -0.00028635915 -0.0003634486 -19.207176 0 1486800 -19.207176 -19.207176 3.4826862e-06 -8.7060863e-06 1.7201432e-05 1.9527126e-06 -19.207176 0 1486900 -19.207176 -19.207176 -5.0881299e-06 -1.1060707e-05 -1.8685059e-07 -4.0168317e-06 -19.207176 0 1487000 -19.207176 -19.207176 6.168998e-07 7.6557532e-07 9.3320628e-07 1.519178e-07 -19.207176 0 1487100 -19.207176 -19.207176 9.6777444e-08 1.483299e-07 4.2392065e-08 9.9610368e-08 -19.207176 0 1487200 -19.207176 -19.207176 -1.4896509e-10 3.9256392e-09 -3.9777576e-09 -3.9477686e-10 -19.207176 0 1487249 -19.207176 -19.207176 -3.3758471e-09 1.3873295e-09 -7.5804626e-09 -3.9344082e-09 -19.207176 0 Loop time of 9.6433 on 1 procs for 1253 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2068025682 -19.2071756626 -19.2071756626 Force two-norm initial, final = 0.101598 3.66445e-11 Force max component initial, final = 0.0994608 3.19501e-11 Final line search alpha, max atom move = 1 3.19501e-11 Iterations, force evaluations = 1253 2502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3125 | 9.3125 | 9.3125 | 0.0 | 96.57 Neigh | 0.025847 | 0.025847 | 0.025847 | 0.0 | 0.27 Comm | 0.065905 | 0.065905 | 0.065905 | 0.0 | 0.68 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.00 Modify | 0.0014832 | 0.0014832 | 0.0014832 | 0.0 | 0.02 Other | | 0.2373 | | | 2.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487249 -19.214428 -19.214428 -9.2208032 2.485503 -1.8059238 -28.341989 -19.214428 0 1487300 -19.214952 -19.214952 0.24301727 0.44573696 0.31549731 -0.032182477 -19.214952 0 1487400 -19.214983 -19.214983 0.0091660106 0.035020695 0.0020941207 -0.0096167835 -19.214983 0 1487500 -19.214984 -19.214984 -0.0083774524 -0.04170434 -0.0073425995 0.023914583 -19.214984 0 1487600 -19.214984 -19.214984 -0.016152148 -0.014537479 -0.029221665 -0.0046973006 -19.214984 0 1487700 -19.214984 -19.214984 -0.00052969628 0.00010192733 6.1458369e-05 -0.0017524745 -19.214984 0 1487800 -19.214984 -19.214984 -0.00021982842 -0.00021160742 0.00022375256 -0.0006716304 -19.214984 0 1487900 -19.214984 -19.214984 -6.0409315e-05 0.00016457602 -0.00024734756 -9.8456406e-05 -19.214984 0 1487955 -19.214984 -19.214984 -1.9425731e-07 -2.0504214e-06 2.694063e-06 -1.2264135e-06 -19.214984 0 Loop time of 8.15672 on 1 procs for 706 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2144283361 -19.2149839341 -19.2149839341 Force two-norm initial, final = 0.122 5.96005e-07 Force max component initial, final = 0.119452 1.29762e-07 Final line search alpha, max atom move = 0.5 6.48808e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.798 | 7.798 | 7.798 | 0.0 | 95.60 Neigh | 0.086153 | 0.086153 | 0.086153 | 0.0 | 1.06 Comm | 0.095359 | 0.095359 | 0.095359 | 0.0 | 1.17 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.01 Other | | 0.1761 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487955 -19.223498 -19.223498 -10.630039 2.7762676 -2.0353679 -32.631016 -19.223498 0 1488000 -19.2242 -19.2242 1.2100066 -2.6374946 4.2822593 1.9852551 -19.2242 0 1488100 -19.22425 -19.22425 0.016203714 -0.32082226 0.17925057 0.19018283 -19.22425 0 1488200 -19.224251 -19.224251 -0.043306646 0.024146384 -0.011669081 -0.14239724 -19.224251 0 1488300 -19.224251 -19.224251 -0.00038446638 -3.6987519e-05 -0.00010599516 -0.0010104165 -19.224251 0 1488310 -19.224251 -19.224251 -3.8442846e-08 4.2250642e-06 -5.3813248e-06 1.0409321e-06 -19.224251 0 Loop time of 3.49018 on 1 procs for 355 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2234984955 -19.2242506022 -19.2242506022 Force two-norm initial, final = 0.140414 4.89847e-07 Force max component initial, final = 0.13748 1.12296e-07 Final line search alpha, max atom move = 0.5 5.61478e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2684 | 3.2684 | 3.2684 | 0.0 | 93.65 Neigh | 0.0728 | 0.0728 | 0.0728 | 0.0 | 2.09 Comm | 0.064083 | 0.064083 | 0.064083 | 0.0 | 1.84 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.01 Other | | 0.08435 | | | 2.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488310 -19.233835 -19.233835 -11.762532 2.7909273 -2.2120839 -35.86644 -19.233835 0 1488400 -19.234761 -19.234761 -0.31301191 -0.032824309 -1.2229589 0.31674745 -19.234761 0 1488500 -19.234776 -19.234776 -0.039342776 -0.028737559 -0.035746129 -0.053544642 -19.234776 0 1488600 -19.234776 -19.234776 -0.0070373554 0.010258238 -0.025952894 -0.0054174106 -19.234776 0 1488700 -19.234776 -19.234776 -0.0024479391 -0.0031997142 -0.0017508732 -0.0023932299 -19.234776 0 1488800 -19.234776 -19.234776 -0.000297321 0.0016238708 -0.0060476103 0.0035317765 -19.234776 0 1488900 -19.234776 -19.234776 0.0023080027 0.0019059549 0.0027244941 0.0022935591 -19.234776 0 1489000 -19.234776 -19.234776 0.00025274831 0.0004463905 0.0007168649 -0.00040501049 -19.234776 0 1489004 -19.234776 -19.234776 -0.00020071462 0.00037935908 -0.00019848393 -0.00078301902 -19.234776 0 Loop time of 8.20544 on 1 procs for 694 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2338354364 -19.2347758603 -19.2347758603 Force two-norm initial, final = 0.154251 3.90526e-06 Force max component initial, final = 0.15105 3.29776e-06 Final line search alpha, max atom move = 1 3.29776e-06 Iterations, force evaluations = 694 1387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8827 | 7.8827 | 7.8827 | 0.0 | 96.07 Neigh | 0.077459 | 0.077459 | 0.077459 | 0.0 | 0.94 Comm | 0.068808 | 0.068808 | 0.068808 | 0.0 | 0.84 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.00 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.01 Other | | 0.1755 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489004 -19.245089 -19.245089 -12.279094 2.7495657 -2.0552542 -37.531593 -19.245089 0 1489100 -19.246136 -19.246136 -1.1136685 1.1457662 -1.4594996 -3.0272721 -19.246136 0 1489200 -19.246141 -19.246141 0.10868865 0.14517389 -0.019191099 0.20008317 -19.246141 0 1489300 -19.246141 -19.246141 0.050558821 0.093581323 0.046793537 0.011301604 -19.246141 0 1489400 -19.246141 -19.246141 0.0048983647 0.0031241941 0.0021362717 0.0094346282 -19.246141 0 1489500 -19.246141 -19.246141 0.00015954206 -0.002728627 0.0015934916 0.0016137616 -19.246141 0 1489600 -19.246141 -19.246141 5.2820395e-05 0.00036971669 0.00024066757 -0.00045192307 -19.246141 0 1489700 -19.246141 -19.246141 -0.00050671546 -0.0010810838 -0.0001419969 -0.00029706572 -19.246141 0 1489800 -19.246141 -19.246141 3.6268742e-05 4.4931144e-05 3.8906273e-05 2.4968809e-05 -19.246141 0 1489900 -19.246141 -19.246141 4.3854013e-09 -6.593901e-08 -7.8204397e-08 1.5729961e-07 -19.246141 0 1490000 -19.246141 -19.246141 -4.5062436e-09 -2.3015958e-09 -4.121283e-09 -7.095852e-09 -19.246141 0 1490060 -19.246141 -19.246141 -4.8904797e-11 -4.8451732e-11 -2.8764504e-10 1.8938238e-10 -19.246141 0 Loop time of 11.4571 on 1 procs for 1056 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2450888911 -19.2461412447 -19.2461412447 Force two-norm initial, final = 0.161309 1.9744e-12 Force max component initial, final = 0.157991 1.21038e-12 Final line search alpha, max atom move = 0.5 6.05189e-13 Iterations, force evaluations = 1056 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.085 | 11.085 | 11.085 | 0.0 | 96.75 Neigh | 0.084244 | 0.084244 | 0.084244 | 0.0 | 0.74 Comm | 0.054786 | 0.054786 | 0.054786 | 0.0 | 0.48 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0012419 | 0.0012419 | 0.0012419 | 0.0 | 0.01 Other | | 0.2317 | | | 2.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490060 -19.256512 -19.256512 -12.455886 2.0274687 -2.1948482 -37.200279 -19.256512 0 1490100 -19.257464 -19.257464 -1.5837405 0.23745457 -4.5596562 -0.42901979 -19.257464 0 1490200 -19.257545 -19.257545 -0.045321572 -0.21456156 0.058907279 0.019689561 -19.257545 0 1490300 -19.257549 -19.257549 0.03115324 -0.010690218 0.071879762 0.032270177 -19.257549 0 1490400 -19.257549 -19.257549 -0.0024580276 -0.0039123546 -0.020670358 0.017208629 -19.257549 0 1490500 -19.257549 -19.257549 -0.0010426962 0.0042029016 -0.0072252854 -0.00010570495 -19.257549 0 1490600 -19.257549 -19.257549 0.0021739314 -0.0010613166 0.0025866202 0.0049964905 -19.257549 0 1490609 -19.257549 -19.257549 -0.0001039946 -0.0016180532 0.001655281 -0.00034921157 -19.257549 0 Loop time of 5.1346 on 1 procs for 549 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2565123759 -19.2575486534 -19.2575486534 Force two-norm initial, final = 0.159693 1.01157e-05 Force max component initial, final = 0.156525 6.9622e-06 Final line search alpha, max atom move = 1 6.9622e-06 Iterations, force evaluations = 549 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7832 | 4.7832 | 4.7832 | 0.0 | 93.16 Neigh | 0.16312 | 0.16312 | 0.16312 | 0.0 | 3.18 Comm | 0.032755 | 0.032755 | 0.032755 | 0.0 | 0.64 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.01 Other | | 0.1547 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 Neighbor list builds = 99 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490609 -19.266896 -19.266896 -11.140248 1.1604039 -1.7371418 -32.844007 -19.266896 0 1490700 -19.267702 -19.267702 1.2752739 0.94270368 1.1564437 1.7266743 -19.267702 0 1490800 -19.267708 -19.267708 0.11963803 0.54408408 -0.10817328 -0.076996721 -19.267708 0 1490900 -19.267709 -19.267709 0.0086858134 0.025897458 0.0023533743 -0.0021933924 -19.267709 0 1491000 -19.267709 -19.267709 0.0039545387 0.0012205925 0.0074308631 0.0032121606 -19.267709 0 1491100 -19.267709 -19.267709 -0.0020555737 -0.0031496586 -0.00096232115 -0.0020547413 -19.267709 0 1491185 -19.267709 -19.267709 0.0012038785 0.0004845287 0.0019015016 0.0012256051 -19.267709 0 Loop time of 4.20371 on 1 procs for 576 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2668956432 -19.2677086829 -19.2677086829 Force two-norm initial, final = 0.140825 9.75292e-06 Force max component initial, final = 0.138135 7.99468e-06 Final line search alpha, max atom move = 1 7.99468e-06 Iterations, force evaluations = 576 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0396 | 4.0396 | 4.0396 | 0.0 | 96.10 Neigh | 0.034311 | 0.034311 | 0.034311 | 0.0 | 0.82 Comm | 0.0287 | 0.0287 | 0.0287 | 0.0 | 0.68 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.02 Other | | 0.1004 | | | 2.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491185 -19.27455 -19.27455 -8.1267464 0.011527679 -0.81294451 -23.578823 -19.27455 0 1491200 -19.274886 -19.274886 -0.20706229 0.55024198 0.67301157 -1.8444404 -19.274886 0 1491300 -19.274955 -19.274955 0.32873783 0.33919411 0.26355469 0.38346469 -19.274955 0 1491400 -19.274962 -19.274962 0.015428258 -0.083889554 -0.14104516 0.27121949 -19.274962 0 1491500 -19.274963 -19.274963 0.047274024 0.21459696 -0.240134 0.16735911 -19.274963 0 1491600 -19.274964 -19.274964 -0.054658443 0.013231438 -0.14816192 -0.029044845 -19.274964 0 1491700 -19.274964 -19.274964 -0.021175551 -0.036891865 -0.020942786 -0.0056920039 -19.274964 0 1491800 -19.274964 -19.274964 -0.0093068566 -0.0098871381 -0.011860985 -0.0061724467 -19.274964 0 1491900 -19.274964 -19.274964 -0.025896056 -0.01722731 -0.033644005 -0.026816853 -19.274964 0 1492000 -19.274964 -19.274964 -0.0017196825 0.0013135244 0.0014062687 -0.0078788407 -19.274964 0 1492100 -19.274964 -19.274964 -0.00013589812 -0.00082757156 0.0012089775 -0.00078910024 -19.274964 0 1492200 -19.274964 -19.274964 2.5010149e-06 0.0003908435 0.00049275966 -0.00087610012 -19.274964 0 1492300 -19.274964 -19.274964 -2.74451e-05 3.2461496e-05 1.116006e-05 -0.00012595686 -19.274964 0 1492400 -19.274964 -19.274964 -4.6407206e-06 7.5981779e-07 4.3961503e-07 -1.5121595e-05 -19.274964 0 1492491 -19.274964 -19.274964 -3.0126231e-08 -1.4868136e-08 -1.8855397e-07 1.1304342e-07 -19.274964 0 Loop time of 12.9517 on 1 procs for 1306 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2745502026 -19.2749636979 -19.2749636979 Force two-norm initial, final = 0.100962 9.29245e-10 Force max component initial, final = 0.0991295 7.9253e-10 Final line search alpha, max atom move = 1 7.9253e-10 Iterations, force evaluations = 1306 2610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.531 | 12.531 | 12.531 | 0.0 | 96.75 Neigh | 0.061146 | 0.061146 | 0.061146 | 0.0 | 0.47 Comm | 0.096185 | 0.096185 | 0.096185 | 0.0 | 0.74 Output | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.00 Modify | 0.0015764 | 0.0015764 | 0.0015764 | 0.0 | 0.01 Other | | 0.2611 | | | 2.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 64 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492491 -19.27772 -19.27772 -3.1982153 -0.99410127 0.68564862 -9.2861933 -19.27772 0 1492500 -19.277762 -19.277762 -0.3627025 0.090758622 0.3480871 -1.5269532 -19.277762 0 1492600 -19.277782 -19.277782 -0.0048840463 -0.0018858159 -0.0031109698 -0.0096553532 -19.277782 0 1492700 -19.277782 -19.277782 -0.0020064818 -0.0028064824 -0.0043421955 0.0011292324 -19.277782 0 1492800 -19.277782 -19.277782 -0.0039047601 0.0003979893 -0.0094980286 -0.002614241 -19.277782 0 1492900 -19.277782 -19.277782 0.00065615814 -0.0033806993 0.001180565 0.0041686087 -19.277782 0 1492969 -19.277782 -19.277782 0.00013611513 0.00033228428 0.00020260009 -0.00012653899 -19.277782 0 Loop time of 4.81338 on 1 procs for 478 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2777195481 -19.2777820491 -19.2777820491 Force two-norm initial, final = 0.0400706 1.72791e-06 Force max component initial, final = 0.0390306 1.39646e-06 Final line search alpha, max atom move = 1 1.39646e-06 Iterations, force evaluations = 478 955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6302 | 4.6302 | 4.6302 | 0.0 | 96.19 Neigh | 0.0086884 | 0.0086884 | 0.0086884 | 0.0 | 0.18 Comm | 0.035179 | 0.035179 | 0.035179 | 0.0 | 0.73 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.01 Other | | 0.1386 | | | 2.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492969 -19.275547 -19.275547 2.5408394 -2.299117 2.2740134 7.6476218 -19.275547 0 1493000 -19.275584 -19.275584 0.089807826 0.30064529 -0.15471468 0.12349287 -19.275584 0 1493100 -19.275586 -19.275586 0.023318174 -0.008568148 0.059245447 0.019277224 -19.275586 0 1493200 -19.275587 -19.275587 0.012012674 -0.022203459 0.039299145 0.018942334 -19.275587 0 1493300 -19.275587 -19.275587 0.0014897739 0.0021445701 0.00094774377 0.0013770079 -19.275587 0 1493400 -19.275587 -19.275587 0.00056519417 0.0017216105 -0.0006175788 0.00059155081 -19.275587 0 1493500 -19.275587 -19.275587 -1.1970223e-05 -2.676936e-05 -0.00011315072 0.00010400942 -19.275587 0 1493515 -19.275587 -19.275587 5.8131198e-05 0.00032890326 -0.00010602185 -4.8487817e-05 -19.275587 0 Loop time of 5.46952 on 1 procs for 546 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2755466878 -19.2755874498 -19.2755874498 Force two-norm initial, final = 0.0354344 1.78992e-06 Force max component initial, final = 0.0321404 1.38248e-06 Final line search alpha, max atom move = 1 1.38248e-06 Iterations, force evaluations = 546 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2388 | 5.2388 | 5.2388 | 0.0 | 95.78 Neigh | 0.005558 | 0.005558 | 0.005558 | 0.0 | 0.10 Comm | 0.041259 | 0.041259 | 0.041259 | 0.0 | 0.75 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.01 Other | | 0.1831 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493515 -19.268787 -19.268787 7.6916733 -3.6343987 3.6832261 23.026192 -19.268787 0 1493600 -19.269135 -19.269135 0.41190012 1.8233978 0.63307174 -1.2207692 -19.269135 0 1493700 -19.269139 -19.269139 0.003189271 0.030870788 0.041755784 -0.063058759 -19.269139 0 1493800 -19.269139 -19.269139 -0.0017962695 0.0030642867 0.0022965396 -0.010749635 -19.269139 0 1493900 -19.269139 -19.269139 -1.0944979e-05 0.00075819662 0.00084245708 -0.0016334886 -19.269139 0 1494000 -19.269139 -19.269139 -0.0063423923 -0.0023981342 -0.006970218 -0.0096588246 -19.269139 0 1494039 -19.269139 -19.269139 0.00051490106 0.00041977054 0.00047077541 0.00065415722 -19.269139 0 Loop time of 5.42198 on 1 procs for 524 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2687871386 -19.2691388144 -19.2691388144 Force two-norm initial, final = 0.100938 4.01753e-06 Force max component initial, final = 0.0967787 2.74924e-06 Final line search alpha, max atom move = 1 2.74924e-06 Iterations, force evaluations = 524 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1898 | 5.1898 | 5.1898 | 0.0 | 95.72 Neigh | 0.039048 | 0.039048 | 0.039048 | 0.0 | 0.72 Comm | 0.057769 | 0.057769 | 0.057769 | 0.0 | 1.07 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.01 Other | | 0.1346 | | | 2.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494039 -19.259298 -19.259298 11.701318 -3.9440421 4.6162845 34.431711 -19.259298 0 1494100 -19.260008 -19.260008 0.14555696 0.29255688 0.23953911 -0.095425105 -19.260008 0 1494200 -19.260028 -19.260028 -0.064026169 -0.2624042 -0.064791144 0.13511683 -19.260028 0 1494300 -19.260028 -19.260028 0.012592433 0.015346064 0.023692608 -0.0012613715 -19.260028 0 1494400 -19.260028 -19.260028 -0.0052744784 -0.0030050446 -0.0038192855 -0.0089991052 -19.260028 0 1494500 -19.260028 -19.260028 0.0031380963 0.0014092604 -0.0016995694 0.009704598 -19.260028 0 1494600 -19.260028 -19.260028 -0.0003451777 0.0021794527 0.000234605 -0.0034495908 -19.260028 0 1494700 -19.260028 -19.260028 -0.00016018619 -0.00021340879 -0.00094731021 0.00068016042 -19.260028 0 1494800 -19.260028 -19.260028 -0.002511878 -0.0012960289 -0.003814348 -0.002425257 -19.260028 0 1494900 -19.260028 -19.260028 2.9433119e-05 2.2792414e-05 3.6045695e-05 2.9461248e-05 -19.260028 0 1495000 -19.260028 -19.260028 -1.117762e-05 -2.7891655e-05 7.143319e-06 -1.2784524e-05 -19.260028 0 1495096 -19.260028 -19.260028 -4.7361878e-09 -4.9337996e-09 -5.8510951e-09 -3.4236686e-09 -19.260028 0 Loop time of 11.1656 on 1 procs for 1057 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2592979256 -19.2600282157 -19.2600282157 Force two-norm initial, final = 0.149487 1.02717e-09 Force max component initial, final = 0.144748 2.45946e-10 Final line search alpha, max atom move = 0.5 1.22973e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.797 | 10.797 | 10.797 | 0.0 | 96.70 Neigh | 0.066745 | 0.066745 | 0.066745 | 0.0 | 0.60 Comm | 0.067105 | 0.067105 | 0.067105 | 0.0 | 0.60 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0012813 | 0.0012813 | 0.0012813 | 0.0 | 0.01 Other | | 0.2328 | | | 2.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495096 -19.248925 -19.248925 13.049719 -4.5606831 4.707664 39.002176 -19.248925 0 1495100 -19.249029 -19.249029 -16.323254 -26.629081 -29.286865 6.9461837 -19.249029 0 1495200 -19.249843 -19.249843 -0.26559738 -0.14207938 -0.70348716 0.048774399 -19.249843 0 1495300 -19.249847 -19.249847 0.10864713 0.071622673 0.2228911 0.031427619 -19.249847 0 1495400 -19.249847 -19.249847 0.00082277465 0.0010399888 -0.00083908896 0.0022674241 -19.249847 0 1495500 -19.249847 -19.249847 9.8222311e-05 -0.00042503048 -0.0014014183 0.0021211157 -19.249847 0 1495600 -19.249847 -19.249847 -1.5535599e-06 -1.0875955e-05 8.1400583e-06 -1.9247828e-06 -19.249847 0 1495700 -19.249847 -19.249847 3.098807e-05 1.2675237e-05 2.6992144e-05 5.3296829e-05 -19.249847 0 1495800 -19.249847 -19.249847 6.8556683e-08 -2.0440506e-06 -4.2952077e-06 6.5449284e-06 -19.249847 0 1495817 -19.249847 -19.249847 -2.1465918e-08 -8.2829706e-08 6.9632722e-08 -5.1200771e-08 -19.249847 0 Loop time of 6.84812 on 1 procs for 721 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.248925025 -19.2498468346 -19.2498468346 Force two-norm initial, final = 0.169165 1.8404e-09 Force max component initial, final = 0.164018 3.79255e-10 Final line search alpha, max atom move = 0.5 1.89627e-10 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5683 | 6.5683 | 6.5683 | 0.0 | 95.91 Neigh | 0.055554 | 0.055554 | 0.055554 | 0.0 | 0.81 Comm | 0.064947 | 0.064947 | 0.064947 | 0.0 | 0.95 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.01 Other | | 0.1582 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495817 -19.256199 -19.256199 -7.7195013 -1.5750534 0.95612535 -22.539576 -19.256199 0 1495900 -19.256556 -19.256556 -0.11515908 -0.14247879 -0.071348333 -0.13165011 -19.256556 0 1496000 -19.256561 -19.256561 -0.00023650951 -0.00073527465 0.0024251876 -0.0023994414 -19.256561 0 1496100 -19.256561 -19.256561 -4.9218734e-05 -0.0010378746 0.0003523902 0.00053782821 -19.256561 0 1496114 -19.256561 -19.256561 6.400725e-07 7.346721e-06 2.371675e-05 -2.9143254e-05 -19.256561 0 Loop time of 2.27754 on 1 procs for 297 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2561985413 -19.2565606048 -19.2565606048 Force two-norm initial, final = 0.0967662 4.63324e-07 Force max component initial, final = 0.0948238 1.2261e-07 Final line search alpha, max atom move = 1 1.2261e-07 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.169 | 2.169 | 2.169 | 0.0 | 95.24 Neigh | 0.037914 | 0.037914 | 0.037914 | 0.0 | 1.66 Comm | 0.016505 | 0.016505 | 0.016505 | 0.0 | 0.72 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.00 Modify | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.01 Other | | 0.05369 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 42 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496114 -19.245988 -19.245988 12.383715 -5.1532861 5.1198025 37.184628 -19.245988 0 1496200 -19.246811 -19.246811 0.038523199 0.39776424 -0.27687521 -0.0053194325 -19.246811 0 1496300 -19.246829 -19.246829 -0.085353015 0.058100606 -0.23023742 -0.083922231 -19.246829 0 1496400 -19.24683 -19.24683 0.039339973 0.023541437 0.063681818 0.030796663 -19.24683 0 1496500 -19.24683 -19.24683 -0.00055894425 -0.00067697203 -0.0015150532 0.0005151925 -19.24683 0 1496600 -19.24683 -19.24683 0.0010200588 0.00054077777 0.00078908199 0.0017303166 -19.24683 0 1496700 -19.24683 -19.24683 0.00018888569 0.00013637697 0.0006693407 -0.00023906059 -19.24683 0 1496800 -19.24683 -19.24683 -0.00016517258 -0.00019868966 3.5761601e-05 -0.00033258969 -19.24683 0 1496873 -19.24683 -19.24683 3.6963836e-05 -9.4430199e-05 0.00026316977 -5.7848064e-05 -19.24683 0 Loop time of 8.29797 on 1 procs for 759 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2459878735 -19.246829801 -19.246829801 Force two-norm initial, final = 0.162053 1.22307e-06 Force max component initial, final = 0.156394 1.10721e-06 Final line search alpha, max atom move = 1 1.10721e-06 Iterations, force evaluations = 759 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.939 | 7.939 | 7.939 | 0.0 | 95.67 Neigh | 0.12714 | 0.12714 | 0.12714 | 0.0 | 1.53 Comm | 0.069883 | 0.069883 | 0.069883 | 0.0 | 0.84 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.01 Other | | 0.1608 | | | 1.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496873 -19.237012 -19.237012 11.742617 -4.6163604 4.5370078 35.307205 -19.237012 0 1496900 -19.23768 -19.23768 -1.6987713 -0.014716111 -3.188361 -1.8932368 -19.23768 0 1497000 -19.237758 -19.237758 0.0067188597 -0.4047246 0.12596032 0.29892086 -19.237758 0 1497100 -19.237759 -19.237759 0.032918839 0.014654186 0.044380366 0.039721965 -19.237759 0 1497200 -19.237759 -19.237759 -0.0006807941 0.0030354299 0.0040157098 -0.009093522 -19.237759 0 1497300 -19.237759 -19.237759 0.0033161169 -0.0019231752 -0.0017610544 0.01363258 -19.237759 0 1497400 -19.237759 -19.237759 0.0067936222 0.008127016 0.0049406013 0.0073132494 -19.237759 0 1497500 -19.237759 -19.237759 0.00070108821 0.0015138936 0.0011781724 -0.00058880139 -19.237759 0 1497579 -19.237759 -19.237759 -7.3741795e-08 -5.6226953e-07 1.2753201e-07 2.1351214e-07 -19.237759 0 Loop time of 7.49303 on 1 procs for 706 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2370121568 -19.2377587031 -19.2377587031 Force two-norm initial, final = 0.153531 2.19012e-07 Force max component initial, final = 0.148555 4.46588e-08 Final line search alpha, max atom move = 0.5 2.23294e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.189 | 7.189 | 7.189 | 0.0 | 95.94 Neigh | 0.052919 | 0.052919 | 0.052919 | 0.0 | 0.71 Comm | 0.068897 | 0.068897 | 0.068897 | 0.0 | 0.92 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.01 Other | | 0.1811 | | | 2.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497579 -19.22925 -19.22925 10.242458 -4.1169851 3.7476297 31.096728 -19.22925 0 1497600 -19.229757 -19.229757 -1.0542222 -1.5468336 -0.89537732 -0.72045571 -19.229757 0 1497700 -19.229827 -19.229827 -0.098734049 -0.19455246 0.0018869359 -0.10353662 -19.229827 0 1497800 -19.229829 -19.229829 -0.033749005 -0.0092863285 -0.098785732 0.0068250453 -19.229829 0 1497900 -19.229829 -19.229829 -0.10157193 -0.068350233 -0.11304301 -0.12332256 -19.229829 0 1498000 -19.229829 -19.229829 -0.00034350059 0.0017568059 -0.00075587037 -0.0020314373 -19.229829 0 1498100 -19.229829 -19.229829 0.00017096483 0.000504425 -0.0024200148 0.0024284843 -19.229829 0 1498200 -19.229829 -19.229829 0.00012464836 0.00062370937 2.070211e-05 -0.0002704664 -19.229829 0 1498300 -19.229829 -19.229829 -2.2865312e-05 -8.7249726e-05 5.131645e-06 1.3522144e-05 -19.229829 0 1498400 -19.229829 -19.229829 -1.8072238e-07 -6.175155e-08 -1.2373155e-07 -3.5668403e-07 -19.229829 0 1498426 -19.229829 -19.229829 -2.9720702e-08 -3.0046182e-08 3.4784561e-08 -9.3900485e-08 -19.229829 0 Loop time of 7.60061 on 1 procs for 847 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2292499345 -19.2298288784 -19.2298288784 Force two-norm initial, final = 0.135129 6.22959e-10 Force max component initial, final = 0.130887 3.9522e-10 Final line search alpha, max atom move = 0.5 1.9761e-10 Iterations, force evaluations = 847 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3848 | 7.3848 | 7.3848 | 0.0 | 97.16 Neigh | 0.040634 | 0.040634 | 0.040634 | 0.0 | 0.53 Comm | 0.044881 | 0.044881 | 0.044881 | 0.0 | 0.59 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.00106 | 0.00106 | 0.00106 | 0.0 | 0.01 Other | | 0.129 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498426 -19.222906 -19.222906 8.4791321 -3.2781328 3.0026985 25.712831 -19.222906 0 1498500 -19.22329 -19.22329 -0.6778001 0.024035345 -0.28408321 -1.7733524 -19.22329 0 1498600 -19.2233 -19.2233 0.014527429 -0.025057216 -0.043125731 0.11176523 -19.2233 0 1498700 -19.223303 -19.223303 -0.1012459 0.0002428504 -0.26301644 -0.040964098 -19.223303 0 1498800 -19.223303 -19.223303 -0.0028397655 0.0016776696 -0.0041528591 -0.006044107 -19.223303 0 1498900 -19.223303 -19.223303 -0.0014394096 0.01510823 0.014330485 -0.033756944 -19.223303 0 1499000 -19.223303 -19.223303 -0.00027322255 -0.00047892498 0.00025983008 -0.00060057275 -19.223303 0 1499098 -19.223303 -19.223303 3.9134592e-06 0.00019171208 1.2676179e-05 -0.00019264788 -19.223303 0 Loop time of 7.21316 on 1 procs for 672 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2229058745 -19.2233029326 -19.2233029326 Force two-norm initial, final = 0.111627 2.39379e-06 Force max component initial, final = 0.108262 8.11118e-07 Final line search alpha, max atom move = 1 8.11118e-07 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9167 | 6.9167 | 6.9167 | 0.0 | 95.89 Neigh | 0.06022 | 0.06022 | 0.06022 | 0.0 | 0.83 Comm | 0.063324 | 0.063324 | 0.063324 | 0.0 | 0.88 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.01 Other | | 0.1718 | | | 2.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499098 -19.218042 -19.218042 6.4515649 -2.6023674 2.1978402 19.759222 -19.218042 0 1499100 -19.218056 -19.218056 -0.31588464 0.67521146 0.5789758 -2.2018412 -19.218056 0 1499200 -19.218269 -19.218269 0.21224342 -0.31670993 0.23194483 0.72149536 -19.218269 0 1499300 -19.218278 -19.218278 -0.021531069 -0.024515963 -0.050731169 0.010653925 -19.218278 0 1499400 -19.218279 -19.218279 -0.064884714 -0.15024664 -0.089560019 0.045152514 -19.218279 0 1499500 -19.218279 -19.218279 -0.030833941 -0.026284604 -0.0036181951 -0.062599024 -19.218279 0 1499600 -19.218279 -19.218279 -0.01056394 -0.011955663 -0.0092347551 -0.010501402 -19.218279 0 1499700 -19.218279 -19.218279 -0.0010225702 -0.0014637261 -0.0011485291 -0.00045545538 -19.218279 0 1499800 -19.218279 -19.218279 -6.7849898e-05 -6.1588677e-05 -0.00014375279 1.7917686e-06 -19.218279 0 1499803 -19.218279 -19.218279 -8.7692821e-07 -2.7320098e-05 1.5728996e-05 8.9603171e-06 -19.218279 0 Loop time of 6.85398 on 1 procs for 705 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2180421667 -19.2182788303 -19.2182788303 Force two-norm initial, final = 0.0857787 1.70166e-07 Force max component initial, final = 0.0832181 1.1509e-07 Final line search alpha, max atom move = 0.5 5.75451e-08 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.587 | 6.587 | 6.587 | 0.0 | 96.10 Neigh | 0.042821 | 0.042821 | 0.042821 | 0.0 | 0.62 Comm | 0.046899 | 0.046899 | 0.046899 | 0.0 | 0.68 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.00 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.01 Other | | 0.1762 | | | 2.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499803 -19.214687 -19.214687 4.4895595 -1.9559704 1.6562085 13.76844 -19.214687 0 1499900 -19.214801 -19.214801 -0.083080512 -0.13951509 -0.10717317 -0.0025532728 -19.214801 0 1500000 -19.214802 -19.214802 -0.12354229 -0.28368829 -0.035903133 -0.051035457 -19.214802 0 1500100 -19.214802 -19.214802 -0.051265751 0.028718487 -0.087813039 -0.094702702 -19.214802 0 1500200 -19.214803 -19.214803 0.0086838093 0.080201038 0.069921042 -0.12407065 -19.214803 0 1500300 -19.214803 -19.214803 -0.0015209152 -0.0034091595 -0.0010647577 -8.8828479e-05 -19.214803 0 1500400 -19.214803 -19.214803 0.00035206029 0.00014677617 0.00047674177 0.00043266294 -19.214803 0 1500500 -19.214803 -19.214803 3.8612913e-07 -3.1617858e-06 2.3695059e-06 1.9506673e-06 -19.214803 0 1500509 -19.214803 -19.214803 -7.8108621e-09 -5.9699819e-09 -6.1134444e-09 -1.134916e-08 -19.214803 0 Loop time of 5.34216 on 1 procs for 706 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2146870398 -19.2148026028 -19.2148026028 Force two-norm initial, final = 0.059896 3.72398e-09 Force max component initial, final = 0.0579999 6.75821e-10 Final line search alpha, max atom move = 0.5 3.3791e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1638 | 5.1638 | 5.1638 | 0.0 | 96.66 Neigh | 0.017182 | 0.017182 | 0.017182 | 0.0 | 0.32 Comm | 0.049761 | 0.049761 | 0.049761 | 0.0 | 0.93 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.00 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.01 Other | | 0.1105 | | | 2.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500509 -19.212853 -19.212853 2.6087731 -0.74427353 0.96873363 7.6018592 -19.212853 0 1500600 -19.212889 -19.212889 0.019680146 0.02008614 0.10330003 -0.064345733 -19.212889 0 1500700 -19.212889 -19.212889 0.0049922158 0.0063126534 0.0023268764 0.0063371175 -19.212889 0 1500800 -19.212889 -19.212889 0.0025700056 0.0032135726 0.0063197339 -0.0018232898 -19.212889 0 1500900 -19.212889 -19.212889 -6.8340521e-05 -6.0708351e-05 -0.00010580462 -3.8508596e-05 -19.212889 0 1500921 -19.212889 -19.212889 0.00043647807 7.4876838e-05 0.00078130441 0.00045325295 -19.212889 0 Loop time of 3.85236 on 1 procs for 412 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2128533319 -19.2128888787 -19.2128888787 Force two-norm initial, final = 0.0329334 4.1265e-06 Force max component initial, final = 0.0320281 3.29206e-06 Final line search alpha, max atom move = 1 3.29206e-06 Iterations, force evaluations = 412 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7663 | 3.7663 | 3.7663 | 0.0 | 97.77 Neigh | 0.005074 | 0.005074 | 0.005074 | 0.0 | 0.13 Comm | 0.020266 | 0.020266 | 0.020266 | 0.0 | 0.53 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.01 Other | | 0.06009 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500921 -19.212519 -19.212519 0.43921073 -0.29471916 0.16530674 1.4470446 -19.212519 0 1501000 -19.212521 -19.212521 0.015406057 0.017427161 0.0082745024 0.020516506 -19.212521 0 1501100 -19.212521 -19.212521 -0.00020754253 -0.00030140357 2.5086671e-05 -0.0003463107 -19.212521 0 1501200 -19.212521 -19.212521 -2.7684035e-05 -4.3046567e-05 2.5362641e-05 -6.536818e-05 -19.212521 0 1501300 -19.212521 -19.212521 8.645632e-06 1.7173817e-05 1.5661172e-05 -6.8980928e-06 -19.212521 0 1501322 -19.212521 -19.212521 2.3321747e-06 -5.5824517e-06 -5.6149138e-06 1.819389e-05 -19.212521 0 Loop time of 3.22844 on 1 procs for 401 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2125193153 -19.2125206506 -19.2125206506 Force two-norm initial, final = 0.0063566 8.3787e-08 Force max component initial, final = 0.00609724 7.66613e-08 Final line search alpha, max atom move = 1 7.66613e-08 Iterations, force evaluations = 401 799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1364 | 3.1364 | 3.1364 | 0.0 | 97.15 Neigh | 0.0015969 | 0.0015969 | 0.0015969 | 0.0 | 0.05 Comm | 0.019475 | 0.019475 | 0.019475 | 0.0 | 0.60 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.02 Other | | 0.07038 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501322 -19.213691 -19.213691 -1.647624 0.50062873 -0.67152825 -4.7719723 -19.213691 0 1501400 -19.213704 -19.213704 -0.026493601 0.0015618221 0.087934385 -0.16897701 -19.213704 0 1501500 -19.213704 -19.213704 0.0025947026 0.0027523608 0.0048510184 0.00018072874 -19.213704 0 1501600 -19.213704 -19.213704 0.00088237205 0.0010876916 0.001418873 0.00014055156 -19.213704 0 1501631 -19.213704 -19.213704 -0.00094987376 -0.0015841545 -0.0018308205 0.00056535377 -19.213704 0 Loop time of 3.77851 on 1 procs for 309 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2136909491 -19.2137042958 -19.2137042958 Force two-norm initial, final = 0.0206894 1.19187e-05 Force max component initial, final = 0.0201074 7.71403e-06 Final line search alpha, max atom move = 1 7.71403e-06 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6185 | 3.6185 | 3.6185 | 0.0 | 95.77 Neigh | 0.0047967 | 0.0047967 | 0.0047967 | 0.0 | 0.13 Comm | 0.062865 | 0.062865 | 0.062865 | 0.0 | 1.66 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.01 Other | | 0.09192 | | | 2.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501631 -19.216374 -19.216374 -3.3820518 1.5767736 -1.2233316 -10.499597 -19.216374 0 1501700 -19.216441 -19.216441 -0.00010027633 -0.086701729 -0.0028007084 0.089201608 -19.216441 0 1501800 -19.216442 -19.216442 0.021863726 0.014604631 -0.040888663 0.091875208 -19.216442 0 1501900 -19.216442 -19.216442 0.083152555 0.10256254 0.086921447 0.059973682 -19.216442 0 1502000 -19.216442 -19.216442 0.063932102 0.029422919 0.11395685 0.048416538 -19.216442 0 1502100 -19.216443 -19.216443 0.01268198 0.0060295648 0.0078651292 0.024151245 -19.216443 0 1502200 -19.216443 -19.216443 0.0053158506 0.032407738 -0.0048058313 -0.011654355 -19.216443 0 1502300 -19.216443 -19.216443 0.0014998129 -0.0012562859 0.0020920425 0.003663682 -19.216443 0 1502400 -19.216443 -19.216443 5.0309195e-05 4.0817203e-05 3.9797698e-05 7.0312683e-05 -19.216443 0 1502500 -19.216443 -19.216443 4.233433e-07 -1.0260392e-06 2.048165e-06 2.4790409e-07 -19.216443 0 1502501 -19.216443 -19.216443 4.2576396e-07 1.2048477e-06 -3.9146064e-07 4.6390484e-07 -19.216443 0 Loop time of 9.66398 on 1 procs for 870 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2163740703 -19.216442678 -19.216442678 Force two-norm initial, final = 0.0456765 8.14721e-09 Force max component initial, final = 0.044239 5.07579e-09 Final line search alpha, max atom move = 1 5.07579e-09 Iterations, force evaluations = 870 1739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3574 | 9.3574 | 9.3574 | 0.0 | 96.83 Neigh | 0.015394 | 0.015394 | 0.015394 | 0.0 | 0.16 Comm | 0.087004 | 0.087004 | 0.087004 | 0.0 | 0.90 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.0011468 | 0.0011468 | 0.0011468 | 0.0 | 0.01 Other | | 0.2028 | | | 2.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502501 -19.220565 -19.220565 -5.1568085 2.0234132 -1.8280471 -15.665792 -19.220565 0 1502600 -19.220722 -19.220722 -0.045936347 0.19752883 -0.294702 -0.040635878 -19.220722 0 1502700 -19.220725 -19.220725 0.2465927 0.30278337 0.041053633 0.39594108 -19.220725 0 1502800 -19.220727 -19.220727 -0.056526219 -0.24673029 0.023618309 0.053533328 -19.220727 0 1502900 -19.220729 -19.220729 0.021843021 0.012605314 0.099553377 -0.046629629 -19.220729 0 1503000 -19.220729 -19.220729 -0.00051405012 0.0071220333 0.00018621218 -0.0088503959 -19.220729 0 1503100 -19.220729 -19.220729 -6.0224127e-05 -0.0022920338 -0.00059815496 0.0027095164 -19.220729 0 1503200 -19.220729 -19.220729 0.00027066724 0.00051201975 0.00022318829 7.6793666e-05 -19.220729 0 1503230 -19.220729 -19.220729 4.4918608e-07 2.325667e-06 -1.248169e-06 2.7006028e-07 -19.220729 0 Loop time of 7.27351 on 1 procs for 729 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2205652283 -19.2207288529 -19.2207288529 Force two-norm initial, final = 0.0680243 7.49747e-08 Force max component initial, final = 0.0659982 1.81248e-08 Final line search alpha, max atom move = 0.5 9.06241e-09 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9992 | 6.9992 | 6.9992 | 0.0 | 96.23 Neigh | 0.018597 | 0.018597 | 0.018597 | 0.0 | 0.26 Comm | 0.099001 | 0.099001 | 0.099001 | 0.0 | 1.36 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.01 Other | | 0.1556 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503230 -19.226247 -19.226247 -6.8356372 2.5854029 -2.3921185 -20.700196 -19.226247 0 1503300 -19.226535 -19.226535 0.32577772 -1.7340843 1.1340439 1.5773735 -19.226535 0 1503400 -19.226541 -19.226541 -0.0061968136 0.016778477 -0.00075577472 -0.034613143 -19.226541 0 1503500 -19.226542 -19.226542 -0.021431265 -0.044803563 -0.026109733 0.0066195013 -19.226542 0 1503600 -19.226542 -19.226542 0.00011973822 -0.0011459533 0.0036244793 -0.0021193114 -19.226542 0 1503700 -19.226542 -19.226542 -0.00044804519 -0.00048249021 -0.00051203643 -0.00034960894 -19.226542 0 1503786 -19.226542 -19.226542 -0.0016816671 -0.0020162764 -0.0011859968 -0.001842728 -19.226542 0 Loop time of 6.54496 on 1 procs for 556 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2262472292 -19.2265415552 -19.2265415552 Force two-norm initial, final = 0.0898397 1.25608e-05 Force max component initial, final = 0.0871911 8.49028e-06 Final line search alpha, max atom move = 1 8.49028e-06 Iterations, force evaluations = 556 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2668 | 6.2668 | 6.2668 | 0.0 | 95.75 Neigh | 0.058775 | 0.058775 | 0.058775 | 0.0 | 0.90 Comm | 0.057715 | 0.057715 | 0.057715 | 0.0 | 0.88 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.00 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.01 Other | | 0.1608 | | | 2.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503786 -19.233374 -19.233374 -8.2957074 3.2817175 -2.8719884 -25.296851 -19.233374 0 1503800 -19.233741 -19.233741 0.5536147 1.0979154 0.93606284 -0.37313411 -19.233741 0 1503900 -19.233823 -19.233823 -0.019551447 -0.17816137 0.25666136 -0.13715433 -19.233823 0 1504000 -19.233823 -19.233823 -0.00021934665 0.0034658645 -0.0032221562 -0.00090174822 -19.233823 0 1504100 -19.233823 -19.233823 0.00025321398 -0.0011667036 0.00070219839 0.0012241471 -19.233823 0 1504200 -19.233823 -19.233823 3.6922585e-05 2.1035377e-06 -7.6880737e-06 0.00011635229 -19.233823 0 1504300 -19.233823 -19.233823 -5.3611037e-06 -3.443768e-05 -2.0246639e-05 3.8601009e-05 -19.233823 0 1504400 -19.233823 -19.233823 -3.9818834e-06 -6.2164465e-06 -6.3512694e-06 6.2206586e-07 -19.233823 0 1504421 -19.233823 -19.233823 -6.4827085e-06 -1.8278892e-05 -2.9302072e-05 2.8132839e-05 -19.233823 0 Loop time of 7.04633 on 1 procs for 635 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2333744334 -19.2338234755 -19.2338234755 Force two-norm initial, final = 0.109824 1.92367e-07 Force max component initial, final = 0.106526 1.23358e-07 Final line search alpha, max atom move = 1 1.23358e-07 Iterations, force evaluations = 635 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7348 | 6.7348 | 6.7348 | 0.0 | 95.58 Neigh | 0.040366 | 0.040366 | 0.040366 | 0.0 | 0.57 Comm | 0.048817 | 0.048817 | 0.048817 | 0.0 | 0.69 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.01 Other | | 0.2214 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 32 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504421 -19.241791 -19.241791 -9.6423304 3.8260565 -3.5540669 -29.198981 -19.241791 0 1504500 -19.242363 -19.242363 0.28977994 0.038514281 0.27814227 0.55268328 -19.242363 0 1504600 -19.242399 -19.242399 0.017474807 -0.037294021 -0.0027889782 0.092507419 -19.242399 0 1504700 -19.242399 -19.242399 -0.01215809 0.013970481 -0.023959394 -0.026485356 -19.242399 0 1504800 -19.242399 -19.242399 -0.09082714 -0.058615691 -0.068865973 -0.14499976 -19.242399 0 1504900 -19.242399 -19.242399 -0.0049571643 -0.011282997 -0.0053919799 0.0018034836 -19.242399 0 1504960 -19.242399 -19.242399 -0.00010720697 -0.00020329802 -5.937067e-05 -5.8952226e-05 -19.242399 0 Loop time of 6.41516 on 1 procs for 539 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.241791238 -19.2423992288 -19.2423992288 Force two-norm initial, final = 0.12688 1.8988e-06 Force max component initial, final = 0.12292 8.55464e-07 Final line search alpha, max atom move = 1 8.55464e-07 Iterations, force evaluations = 539 1077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1135 | 6.1135 | 6.1135 | 0.0 | 95.30 Neigh | 0.08703 | 0.08703 | 0.08703 | 0.0 | 1.36 Comm | 0.07788 | 0.07788 | 0.07788 | 0.0 | 1.21 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.00 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.01 Other | | 0.1359 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504960 -19.251167 -19.251167 -10.772489 4.0093108 -4.258257 -32.068521 -19.251167 0 1505000 -19.251846 -19.251846 0.93055294 1.0865233 0.28096674 1.4241688 -19.251846 0 1505100 -19.251895 -19.251895 -0.60373051 -0.044562103 -1.0912784 -0.67535098 -19.251895 0 1505200 -19.251898 -19.251898 0.068618587 0.25602958 -0.08046588 0.030292063 -19.251898 0 1505300 -19.2519 -19.2519 -0.22219702 -0.13713328 -0.31549445 -0.21396333 -19.2519 0 1505400 -19.251902 -19.251902 -0.0082918054 -0.019031137 -0.0077073489 0.0018630691 -19.251902 0 1505500 -19.251902 -19.251902 -0.0012586501 -0.0028375345 -0.0013297057 0.00039128969 -19.251902 0 1505600 -19.251902 -19.251902 -0.000821586 -0.00089319672 -0.00247741 0.0009058487 -19.251902 0 1505676 -19.251902 -19.251902 -7.5458908e-06 2.2399669e-05 -2.2471588e-06 -4.2790183e-05 -19.251902 0 Loop time of 6.89755 on 1 procs for 716 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2511670993 -19.2519021153 -19.2519021153 Force two-norm initial, final = 0.139374 9.09501e-07 Force max component initial, final = 0.134953 1.91114e-07 Final line search alpha, max atom move = 0.5 9.55572e-08 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6724 | 6.6724 | 6.6724 | 0.0 | 96.74 Neigh | 0.062508 | 0.062508 | 0.062508 | 0.0 | 0.91 Comm | 0.038459 | 0.038459 | 0.038459 | 0.0 | 0.56 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.01656 | 0.01656 | 0.01656 | 0.0 | 0.24 Other | | 0.1074 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505676 -19.260901 -19.260901 -10.881248 4.1987179 -4.7105079 -32.131953 -19.260901 0 1505700 -19.261555 -19.261555 1.4417701 0.80967907 -2.6616147 6.1772459 -19.261555 0 1505800 -19.26164 -19.26164 0.20779617 0.16381082 -0.67659341 1.1361711 -19.26164 0 1505900 -19.261652 -19.261652 0.22497025 0.5785217 0.45122825 -0.35483919 -19.261652 0 1506000 -19.261655 -19.261655 0.15192609 -0.066678483 0.0079245329 0.51453221 -19.261655 0 1506100 -19.261659 -19.261659 0.00086030724 -0.021295753 0.017427748 0.0064489276 -19.261659 0 1506200 -19.261659 -19.261659 0.01433927 0.049780619 -0.010584132 0.0038213239 -19.261659 0 1506300 -19.261659 -19.261659 0.0024144333 0.00063872945 0.0033122841 0.0032922865 -19.261659 0 1506400 -19.261659 -19.261659 -9.8844635e-05 -0.0004065901 8.2029548e-05 2.8026651e-05 -19.261659 0 1506500 -19.261659 -19.261659 0.00049846098 0.0006534918 0.00039046376 0.00045142737 -19.261659 0 1506600 -19.261659 -19.261659 -1.6083726e-05 -1.1240357e-05 -1.6124748e-05 -2.0886074e-05 -19.261659 0 1506700 -19.261659 -19.261659 3.6197683e-08 -1.3925482e-08 3.6252587e-08 8.6265945e-08 -19.261659 0 1506797 -19.261659 -19.261659 1.4642982e-07 1.9191316e-07 1.6820434e-07 7.9171949e-08 -19.261659 0 Loop time of 10.343 on 1 procs for 1121 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2609010082 -19.2616594332 -19.2616594332 Force two-norm initial, final = 0.140019 1.12423e-09 Force max component initial, final = 0.135169 8.06903e-10 Final line search alpha, max atom move = 1 8.06903e-10 Iterations, force evaluations = 1121 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9797 | 9.9797 | 9.9797 | 0.0 | 96.49 Neigh | 0.075783 | 0.075783 | 0.075783 | 0.0 | 0.73 Comm | 0.06912 | 0.06912 | 0.06912 | 0.0 | 0.67 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0012882 | 0.0012882 | 0.0012882 | 0.0 | 0.01 Other | | 0.2169 | | | 2.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43530 ave 43530 max 43530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43530 Ave neighs/atom = 375.259 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506797 -19.269907 -19.269907 -9.7530681 4.3367708 -4.7343426 -28.861633 -19.269907 0 1506800 -19.269945 -19.269945 2.9552445 -7.1776186 2.9346523 13.1087 -19.269945 0 1506900 -19.270525 -19.270525 -0.31179437 0.72300435 -1.1419943 -0.5163932 -19.270525 0 1507000 -19.270528 -19.270528 0.025826738 0.0015208733 0.01736042 0.058598922 -19.270528 0 1507100 -19.270528 -19.270528 0.12573448 0.076079003 0.14698001 0.15414444 -19.270528 0 1507200 -19.270529 -19.270529 -0.008114466 0.0085041924 -0.011895328 -0.020952263 -19.270529 0 1507300 -19.270529 -19.270529 0.0054303923 0.0018490117 -0.014697214 0.029139379 -19.270529 0 1507400 -19.270529 -19.270529 0.0050606017 0.0029804619 -0.0012022098 0.013403553 -19.270529 0 1507500 -19.270529 -19.270529 0.001589917 0.012491211 0.0053972024 -0.013118663 -19.270529 0 1507600 -19.270529 -19.270529 0.0020471218 0.0018499795 0.0019196815 0.0023717043 -19.270529 0 1507700 -19.270529 -19.270529 -5.7275403e-06 3.5378161e-07 -1.2703904e-05 -4.8324986e-06 -19.270529 0 1507800 -19.270529 -19.270529 2.9864219e-09 -8.6988001e-09 1.7195713e-08 4.6235332e-10 -19.270529 0 1507881 -19.270529 -19.270529 -1.4109943e-09 -1.5643303e-09 -2.0335545e-09 -6.3509822e-10 -19.270529 0 Loop time of 11.2868 on 1 procs for 1084 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2699067953 -19.2705290085 -19.2705290085 Force two-norm initial, final = 0.126423 1.75545e-11 Force max component initial, final = 0.121366 8.5493e-12 Final line search alpha, max atom move = 0.5 4.27465e-12 Iterations, force evaluations = 1084 2167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.825 | 10.825 | 10.825 | 0.0 | 95.91 Neigh | 0.094663 | 0.094663 | 0.094663 | 0.0 | 0.84 Comm | 0.08443 | 0.08443 | 0.08443 | 0.0 | 0.75 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0012898 | 0.0012898 | 0.0012898 | 0.0 | 0.01 Other | | 0.2813 | | | 2.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43490 ave 43490 max 43490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43490 Ave neighs/atom = 374.914 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507881 -19.276631 -19.276631 -7.3084189 3.9651015 -4.5478382 -21.34252 -19.276631 0 1507900 -19.276923 -19.276923 -0.91283256 1.044428 -2.4487036 -1.3342221 -19.276923 0 1508000 -19.276963 -19.276963 0.32105027 0.29336003 0.52155356 0.14823722 -19.276963 0 1508100 -19.276965 -19.276965 -0.0059533205 -0.0068722581 0.0013132386 -0.012300942 -19.276965 0 1508200 -19.276965 -19.276965 0.0011334547 0.0022290828 -0.0040445112 0.0052157927 -19.276965 0 1508300 -19.276965 -19.276965 1.3028211e-05 2.8743792e-05 -1.4761411e-06 1.1816983e-05 -19.276965 0 1508400 -19.276965 -19.276965 1.4561197e-07 -4.6840793e-08 1.4858903e-07 3.3508769e-07 -19.276965 0 1508414 -19.276965 -19.276965 -4.3960534e-09 -4.1338339e-09 -3.9607295e-09 -5.0935968e-09 -19.276965 0 Loop time of 5.31747 on 1 procs for 533 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2766305775 -19.2769649807 -19.2769649807 Force two-norm initial, final = 0.0947579 4.71569e-11 Force max component initial, final = 0.0897183 2.14134e-11 Final line search alpha, max atom move = 0.5 1.07067e-11 Iterations, force evaluations = 533 1063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1182 | 5.1182 | 5.1182 | 0.0 | 96.25 Neigh | 0.063326 | 0.063326 | 0.063326 | 0.0 | 1.19 Comm | 0.039068 | 0.039068 | 0.039068 | 0.0 | 0.73 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.00 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.01 Other | | 0.09608 | | | 1.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 36 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508414 -19.279285 -19.279285 -2.6077309 3.6947155 -3.5780099 -7.9398984 -19.279285 0 1508500 -19.279331 -19.279331 0.29067459 -0.32216254 0.48382485 0.71036146 -19.279331 0 1508600 -19.279334 -19.279334 0.014462237 -0.015636867 -0.031856407 0.090879987 -19.279334 0 1508700 -19.279334 -19.279334 -0.027896427 -0.071300178 -0.035009119 0.022620018 -19.279334 0 1508800 -19.279334 -19.279334 -0.044117277 -0.02507036 -0.056937914 -0.050343556 -19.279334 0 1508900 -19.279334 -19.279334 -0.0015051609 -0.0023490591 -0.00044652459 -0.0017198989 -19.279334 0 1508988 -19.279334 -19.279334 0.00021739172 0.00025831212 0.00061005733 -0.00021619429 -19.279334 0 Loop time of 4.43615 on 1 procs for 574 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2792853639 -19.27933366 -19.27933366 Force two-norm initial, final = 0.0402907 2.96248e-06 Force max component initial, final = 0.0333695 2.56392e-06 Final line search alpha, max atom move = 1 2.56392e-06 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2779 | 4.2779 | 4.2779 | 0.0 | 96.43 Neigh | 0.03733 | 0.03733 | 0.03733 | 0.0 | 0.84 Comm | 0.040454 | 0.040454 | 0.040454 | 0.0 | 0.91 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.02 Other | | 0.07967 | | | 1.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508988 -19.276657 -19.276657 3.1824115 2.7035696 -2.0091918 8.8528565 -19.276657 0 1509000 -19.276699 -19.276699 -0.49513786 -0.47641799 -0.300167 -0.70882859 -19.276699 0 1509100 -19.27671 -19.27671 0.051668697 0.043396432 0.064760458 0.046849201 -19.27671 0 1509200 -19.27671 -19.27671 0.020117881 0.0023892483 0.015858869 0.042105525 -19.27671 0 1509300 -19.27671 -19.27671 -0.00059621103 -0.0035754777 -0.0089582105 0.010745055 -19.27671 0 1509354 -19.27671 -19.27671 -0.0006962958 0.00070730072 -0.00062731771 -0.0021688704 -19.27671 0 Loop time of 3.42473 on 1 procs for 366 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2766565004 -19.2767103031 -19.2767103031 Force two-norm initial, final = 0.0404417 1.00537e-05 Force max component initial, final = 0.0372034 9.11432e-06 Final line search alpha, max atom move = 1 9.11432e-06 Iterations, force evaluations = 366 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3249 | 3.3249 | 3.3249 | 0.0 | 97.09 Neigh | 0.0067191 | 0.0067191 | 0.0067191 | 0.0 | 0.20 Comm | 0.018205 | 0.018205 | 0.018205 | 0.0 | 0.53 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.01 Other | | 0.0743 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509354 -19.269025 -19.269025 9.0827555 1.5705189 -0.33147392 26.009221 -19.269025 0 1509400 -19.269439 -19.269439 -1.550486 -2.4341221 -0.94270844 -1.2746274 -19.269439 0 1509500 -19.269462 -19.269462 -0.044649119 0.040739871 -0.057557015 -0.11713021 -19.269462 0 1509600 -19.269462 -19.269462 -0.15107702 -0.2890162 -0.27286757 0.10865271 -19.269462 0 1509700 -19.269463 -19.269463 -0.053633651 -0.011748456 -0.0095398033 -0.13961269 -19.269463 0 1509800 -19.269463 -19.269463 0.00032629821 0.00062161723 0.0017093996 -0.0013521222 -19.269463 0 1509900 -19.269463 -19.269463 -0.0069766515 -0.0033078773 -0.0081137673 -0.00950831 -19.269463 0 1510000 -19.269463 -19.269463 -8.8189335e-06 -3.1150253e-05 -1.0471064e-05 1.5164517e-05 -19.269463 0 1510065 -19.269463 -19.269463 -3.4984275e-09 5.1287831e-11 1.2673648e-06 -1.2779114e-06 -19.269463 0 Loop time of 7.8405 on 1 procs for 711 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.269024828 -19.2694626842 -19.2694626842 Force two-norm initial, final = 0.111501 1.09507e-08 Force max component initial, final = 0.109312 5.3705e-09 Final line search alpha, max atom move = 0.5 2.68525e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5365 | 7.5365 | 7.5365 | 0.0 | 96.12 Neigh | 0.065086 | 0.065086 | 0.065086 | 0.0 | 0.83 Comm | 0.037782 | 0.037782 | 0.037782 | 0.0 | 0.48 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.00 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.01 Other | | 0.2001 | | | 2.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510065 -19.258103 -19.258103 13.428192 -0.047773241 1.0318086 39.300542 -19.258103 0 1510100 -19.25898 -19.25898 -2.1758303 -3.0104856 -2.439991 -1.0770142 -19.25898 0 1510200 -19.259048 -19.259048 0.10044013 -0.041734064 0.42920548 -0.086151018 -19.259048 0 1510300 -19.259049 -19.259049 0.10471176 0.12652621 0.24090212 -0.053293043 -19.259049 0 1510400 -19.259049 -19.259049 -0.0022609469 0.027900641 0.030526772 -0.065210254 -19.259049 0 1510500 -19.259049 -19.259049 0.018755523 0.03989069 0.001442503 0.014933376 -19.259049 0 1510600 -19.259049 -19.259049 0.0033217695 0.0066049742 -0.00027159871 0.0036319329 -19.259049 0 1510700 -19.259049 -19.259049 0.0064911732 0.014109818 0.0074931742 -0.0021294725 -19.259049 0 1510800 -19.259049 -19.259049 0.0017819332 0.00018223096 0.0010211668 0.0041424018 -19.259049 0 1510900 -19.259049 -19.259049 0.00029341431 0.0002093661 5.4410213e-05 0.00061646662 -19.259049 0 1511000 -19.259049 -19.259049 -2.7376283e-05 0.00022074875 -0.00015349223 -0.00014938538 -19.259049 0 1511082 -19.259049 -19.259049 -1.9580099e-05 -3.4711037e-05 -1.3865786e-05 -1.0163475e-05 -19.259049 0 Loop time of 10.2294 on 1 procs for 1017 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2581033335 -19.2590494008 -19.2590494008 Force two-norm initial, final = 0.168203 1.79176e-07 Force max component initial, final = 0.165216 1.45996e-07 Final line search alpha, max atom move = 1 1.45996e-07 Iterations, force evaluations = 1017 2031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8839 | 9.8839 | 9.8839 | 0.0 | 96.62 Neigh | 0.095264 | 0.095264 | 0.095264 | 0.0 | 0.93 Comm | 0.084433 | 0.084433 | 0.084433 | 0.0 | 0.83 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.00 Modify | 0.001286 | 0.001286 | 0.001286 | 0.0 | 0.01 Other | | 0.1643 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 48 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511082 -19.245908 -19.245908 15.498829 -1.5395935 1.8630293 46.17305 -19.245908 0 1511100 -19.246986 -19.246986 -0.55224497 -1.6679508 -1.1420258 1.1532417 -19.246986 0 1511200 -19.247164 -19.247164 0.11362197 0.24045123 0.070333681 0.030081007 -19.247164 0 1511300 -19.247174 -19.247174 -0.00018021891 -0.040621122 -0.072763596 0.11284406 -19.247174 0 1511400 -19.247174 -19.247174 0.0037400963 0.0028219315 0.0093492314 -0.00095087407 -19.247174 0 1511500 -19.247175 -19.247175 -0.007839457 -0.016197088 -0.008790573 0.0014692897 -19.247175 0 1511600 -19.247175 -19.247175 0.0048094059 0.0061878989 0.003024512 0.005215807 -19.247175 0 1511700 -19.247175 -19.247175 -0.00049711279 -0.00054668463 0.00019842634 -0.0011430801 -19.247175 0 1511800 -19.247175 -19.247175 0.00013827786 0.00017294294 0.00017916335 6.2727286e-05 -19.247175 0 1511878 -19.247175 -19.247175 5.6719175e-05 0.00020436813 -2.5398467e-05 -8.812138e-06 -19.247175 0 Loop time of 7.17451 on 1 procs for 796 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2459081219 -19.2471745288 -19.2471745288 Force two-norm initial, final = 0.197852 8.87051e-07 Force max component initial, final = 0.194183 8.59984e-07 Final line search alpha, max atom move = 1 8.59984e-07 Iterations, force evaluations = 796 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9194 | 6.9194 | 6.9194 | 0.0 | 96.44 Neigh | 0.048398 | 0.048398 | 0.048398 | 0.0 | 0.67 Comm | 0.043139 | 0.043139 | 0.043139 | 0.0 | 0.60 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.01 Other | | 0.1624 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 53 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511878 -19.233863 -19.233863 15.940642 -2.3452588 2.2297239 47.937461 -19.233863 0 1511900 -19.235032 -19.235032 -0.71677775 0.16840237 -1.6493709 -0.66936476 -19.235032 0 1512000 -19.235184 -19.235184 -0.44775442 0.059404798 -1.2012972 -0.20137088 -19.235184 0 1512100 -19.235192 -19.235192 -0.11238612 -0.31798279 -0.14426185 0.12508628 -19.235192 0 1512200 -19.235193 -19.235193 -0.10586565 -0.14214185 -0.1228792 -0.052575915 -19.235193 0 1512300 -19.235194 -19.235194 -0.021481155 -0.022469138 -0.034955303 -0.0070190247 -19.235194 0 1512400 -19.235194 -19.235194 0.00020702479 -0.0021489874 -0.016002377 0.018772439 -19.235194 0 1512500 -19.235194 -19.235194 0.012384326 0.0057331181 0.014193287 0.017226574 -19.235194 0 1512600 -19.235194 -19.235194 -0.018138627 -0.010787882 -0.0049206007 -0.038707398 -19.235194 0 1512700 -19.235194 -19.235194 -0.0011519488 0.0019258001 -0.0035517396 -0.0018299069 -19.235194 0 1512800 -19.235194 -19.235194 -5.7373637e-06 2.3004209e-05 -4.6883069e-05 6.6667693e-06 -19.235194 0 1512900 -19.235194 -19.235194 4.057052e-05 -8.6261534e-05 -0.00013411521 0.0003420883 -19.235194 0 1513000 -19.235194 -19.235194 -5.9301303e-08 -2.0232174e-07 2.6853124e-07 -2.441134e-07 -19.235194 0 1513016 -19.235194 -19.235194 1.0313458e-07 5.822582e-08 6.405164e-08 1.8712627e-07 -19.235194 0 Loop time of 12.4509 on 1 procs for 1138 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2338629358 -19.2351936725 -19.2351936725 Force two-norm initial, final = 0.205589 1.04024e-09 Force max component initial, final = 0.201695 7.87282e-10 Final line search alpha, max atom move = 1 7.87282e-10 Iterations, force evaluations = 1138 2273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.927 | 11.927 | 11.927 | 0.0 | 95.79 Neigh | 0.10572 | 0.10572 | 0.10572 | 0.0 | 0.85 Comm | 0.12649 | 0.12649 | 0.12649 | 0.0 | 1.02 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0014644 | 0.0014644 | 0.0014644 | 0.0 | 0.01 Other | | 0.2903 | | | 2.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513016 -19.222775 -19.222775 14.969139 -3.011585 2.1742594 45.744743 -19.222775 0 1513100 -19.223957 -19.223957 -0.54230341 -0.67881509 -0.13404004 -0.81405511 -19.223957 0 1513200 -19.223978 -19.223978 0.0064374231 0.00060787823 0.019815917 -0.0011115261 -19.223978 0 1513300 -19.223978 -19.223978 -0.00027961955 -0.0040391885 -0.0041204068 0.0073207367 -19.223978 0 1513400 -19.223978 -19.223978 0.0027332715 -0.0018340303 0.0038085183 0.0062253264 -19.223978 0 1513500 -19.223978 -19.223978 -0.015233094 -0.010179619 -0.02076631 -0.014753354 -19.223978 0 1513600 -19.223978 -19.223978 0.0002100616 0.0013002381 -0.00022377766 -0.00044627567 -19.223978 0 1513700 -19.223978 -19.223978 0.0006164582 0.00077581438 -0.0001890427 0.0012626029 -19.223978 0 1513728 -19.223978 -19.223978 -2.0951766e-05 -2.001436e-05 -1.9289921e-05 -2.3551016e-05 -19.223978 0 Loop time of 6.64353 on 1 procs for 712 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2227749499 -19.2239778507 -19.2239778507 Force two-norm initial, final = 0.19639 9.70226e-07 Force max component initial, final = 0.192562 1.8766e-07 Final line search alpha, max atom move = 0.5 9.383e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3775 | 6.3775 | 6.3775 | 0.0 | 96.00 Neigh | 0.084604 | 0.084604 | 0.084604 | 0.0 | 1.27 Comm | 0.048351 | 0.048351 | 0.048351 | 0.0 | 0.73 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.01 Other | | 0.132 | | | 1.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513728 -19.21305 -19.21305 13.338992 -3.264794 1.9916394 41.29013 -19.21305 0 1513800 -19.214004 -19.214004 -0.4376639 -0.43851929 -0.10823982 -0.76623259 -19.214004 0 1513900 -19.214021 -19.214021 -0.041076976 -0.10863935 -0.15667979 0.14208821 -19.214021 0 1514000 -19.214022 -19.214022 0.10757195 -0.020938729 0.14796977 0.19568481 -19.214022 0 1514100 -19.214023 -19.214023 -0.049678539 -0.032176436 -0.070801304 -0.046057879 -19.214023 0 1514200 -19.214023 -19.214023 -0.011288694 -0.01066731 -0.017429617 -0.0057691545 -19.214023 0 1514300 -19.214023 -19.214023 -2.2343046e-05 5.6138468e-05 -2.8913449e-05 -9.4254158e-05 -19.214023 0 1514400 -19.214023 -19.214023 -7.3177833e-06 -4.928917e-06 -7.4628443e-06 -9.5615887e-06 -19.214023 0 1514434 -19.214023 -19.214023 2.7219552e-09 -5.6750373e-08 4.888031e-08 1.6035929e-08 -19.214023 0 Loop time of 6.44365 on 1 procs for 706 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.213049813 -19.2140230137 -19.2140230137 Force two-norm initial, final = 0.177442 1.32035e-08 Force max component initial, final = 0.173893 2.43116e-09 Final line search alpha, max atom move = 0.5 1.21558e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1945 | 6.1945 | 6.1945 | 0.0 | 96.13 Neigh | 0.032339 | 0.032339 | 0.032339 | 0.0 | 0.50 Comm | 0.051045 | 0.051045 | 0.051045 | 0.0 | 0.79 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.01 Other | | 0.1647 | | | 2.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514434 -19.204813 -19.204813 11.448692 -3.1677546 2.0526354 35.461194 -19.204813 0 1514500 -19.205502 -19.205502 -0.018681173 -0.38641755 -0.63630791 0.96668194 -19.205502 0 1514600 -19.205535 -19.205535 -0.19191073 -0.11812856 -0.145369 -0.31223462 -19.205535 0 1514700 -19.205536 -19.205536 0.0075585752 0.046955191 -0.0065866174 -0.017692848 -19.205536 0 1514800 -19.205537 -19.205537 -0.0035795529 -0.021949739 -0.14101963 0.15223072 -19.205537 0 1514900 -19.205537 -19.205537 -0.00076016023 -0.00091173878 -0.0016789411 0.0003101992 -19.205537 0 1515000 -19.205537 -19.205537 0.001298479 0.0048487147 0.00081050522 -0.0017637828 -19.205537 0 1515100 -19.205537 -19.205537 -0.00011186695 -0.00027718852 -0.00024141324 0.00018300093 -19.205537 0 1515140 -19.205537 -19.205537 -5.2454282e-08 1.2768015e-07 -2.3719314e-07 -4.7849863e-08 -19.205537 0 Loop time of 6.37388 on 1 procs for 706 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2048126473 -19.2055367543 -19.2055367543 Force two-norm initial, final = 0.152624 2.35828e-07 Force max component initial, final = 0.149411 4.76745e-08 Final line search alpha, max atom move = 0.5 2.38373e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1316 | 6.1316 | 6.1316 | 0.0 | 96.20 Neigh | 0.04286 | 0.04286 | 0.04286 | 0.0 | 0.67 Comm | 0.055252 | 0.055252 | 0.055252 | 0.0 | 0.87 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.01 Other | | 0.1431 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515140 -19.198078 -19.198078 9.3744748 -2.7131869 1.493408 29.343203 -19.198078 0 1515200 -19.198564 -19.198564 -0.20346235 0.16531746 -0.18598436 -0.58972015 -19.198564 0 1515300 -19.198575 -19.198575 0.10314688 0.047423927 0.1598149 0.10220182 -19.198575 0 1515400 -19.198576 -19.198576 -0.11884491 -0.051764511 -0.23559753 -0.069172702 -19.198576 0 1515500 -19.198576 -19.198576 0.18600498 0.012809927 0.25553205 0.28967297 -19.198576 0 1515600 -19.198576 -19.198576 -0.0056576808 0.0022452043 -0.0052118728 -0.014006374 -19.198576 0 1515700 -19.198576 -19.198576 -0.00041861533 -0.0023640236 -0.001972784 0.0030809616 -19.198576 0 1515800 -19.198576 -19.198576 -3.2394639e-05 -0.00013215567 -2.2147911e-05 5.7119661e-05 -19.198576 0 1515856 -19.198576 -19.198576 -1.7809544e-07 3.1186834e-06 -4.8026199e-06 1.1496502e-06 -19.198576 0 Loop time of 7.8168 on 1 procs for 716 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1980783283 -19.1985759405 -19.1985759405 Force two-norm initial, final = 0.12628 7.23688e-08 Force max component initial, final = 0.123681 2.02489e-08 Final line search alpha, max atom move = 0.5 1.01244e-08 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.586 | 7.586 | 7.586 | 0.0 | 97.05 Neigh | 0.055215 | 0.055215 | 0.055215 | 0.0 | 0.71 Comm | 0.037731 | 0.037731 | 0.037731 | 0.0 | 0.48 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.01 Other | | 0.1367 | | | 1.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515856 -19.192826 -19.192826 7.3318127 -2.1536462 1.1776672 22.971417 -19.192826 0 1515900 -19.193111 -19.193111 0.31205492 0.36469972 0.31076703 0.26069799 -19.193111 0 1516000 -19.193131 -19.193131 0.027495869 0.22985403 -0.076804784 -0.070561635 -19.193131 0 1516100 -19.193133 -19.193133 -0.046702456 0.0032786434 0.017305452 -0.16069146 -19.193133 0 1516200 -19.193134 -19.193134 -0.049605206 -0.076129618 -0.10864051 0.035954515 -19.193134 0 1516300 -19.193134 -19.193134 -0.0057342264 0.0055376229 -0.013266347 -0.0094739553 -19.193134 0 1516400 -19.193134 -19.193134 -0.0016604949 -0.0043432566 -0.00059175846 -4.6469535e-05 -19.193134 0 1516500 -19.193134 -19.193134 -0.0017655013 -0.0037238265 0.00034388288 -0.0019165604 -19.193134 0 1516591 -19.193134 -19.193134 -0.00020897921 -0.00026923627 -0.00015174266 -0.00020595868 -19.193134 0 Loop time of 8.32737 on 1 procs for 735 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1928259127 -19.1931343238 -19.1931343238 Force two-norm initial, final = 0.0988798 1.64695e-06 Force max component initial, final = 0.0968555 1.13552e-06 Final line search alpha, max atom move = 1 1.13552e-06 Iterations, force evaluations = 735 1469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0971 | 8.0971 | 8.0971 | 0.0 | 97.23 Neigh | 0.020964 | 0.020964 | 0.020964 | 0.0 | 0.25 Comm | 0.038151 | 0.038151 | 0.038151 | 0.0 | 0.46 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.00 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.01 Other | | 0.1701 | | | 2.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516591 -19.189022 -19.189022 5.1462283 -1.8987304 0.77165817 16.565757 -19.189022 0 1516600 -19.189131 -19.189131 2.0869855 2.7890131 3.2442882 0.22765506 -19.189131 0 1516700 -19.189184 -19.189184 0.24812857 0.20088133 0.22162885 0.32187553 -19.189184 0 1516800 -19.189185 -19.189185 0.017699169 0.015094645 0.01502887 0.022973994 -19.189185 0 1516900 -19.189185 -19.189185 -0.018192758 -0.011366877 -0.016378038 -0.026833358 -19.189185 0 1517000 -19.189185 -19.189185 0.057589598 0.087126292 0.011310961 0.074331541 -19.189185 0 1517100 -19.189185 -19.189185 0.00042315759 9.8474249e-05 0.0013605195 -0.00018952098 -19.189185 0 1517163 -19.189185 -19.189185 -0.00074522624 -0.00093981998 -0.00020796442 -0.0010878943 -19.189185 0 Loop time of 5.20882 on 1 procs for 572 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1890218398 -19.1891848985 -19.1891848985 Force two-norm initial, final = 0.0714496 7.6616e-06 Force max component initial, final = 0.0698653 4.58813e-06 Final line search alpha, max atom move = 1 4.58813e-06 Iterations, force evaluations = 572 1143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0401 | 5.0401 | 5.0401 | 0.0 | 96.76 Neigh | 0.010216 | 0.010216 | 0.010216 | 0.0 | 0.20 Comm | 0.043799 | 0.043799 | 0.043799 | 0.0 | 0.84 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.02 Other | | 0.1137 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517163 -19.186633 -19.186633 3.3589786 -1.0938872 0.59616507 10.574658 -19.186633 0 1517200 -19.186696 -19.186696 -0.11643706 -0.30144967 -0.11627942 0.068417922 -19.186696 0 1517300 -19.186699 -19.186699 0.035858296 0.013036141 0.045017532 0.049521216 -19.186699 0 1517400 -19.186699 -19.186699 -0.00062700446 -0.018284413 0.013167558 0.0032358417 -19.186699 0 1517500 -19.186699 -19.186699 0.0026120758 0.0022435282 -0.00048737833 0.0060800775 -19.186699 0 1517600 -19.186699 -19.186699 0.0007030627 0.0014367483 0.00060758896 6.4850811e-05 -19.186699 0 1517700 -19.186699 -19.186699 2.1049398e-05 1.2688112e-05 2.7616097e-05 2.2843985e-05 -19.186699 0 1517800 -19.186699 -19.186699 3.2223039e-07 2.3792436e-07 -1.6552501e-07 8.9429182e-07 -19.186699 0 1517873 -19.186699 -19.186699 6.1887998e-11 6.5113585e-10 -2.6774137e-09 2.2119419e-09 -19.186699 0 Loop time of 6.92554 on 1 procs for 710 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.186633338 -19.1866993446 -19.1866993446 Force two-norm initial, final = 0.04556 5.48321e-11 Force max component initial, final = 0.0446066 1.2382e-11 Final line search alpha, max atom move = 0.5 6.19102e-12 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6964 | 6.6964 | 6.6964 | 0.0 | 96.69 Neigh | 0.034924 | 0.034924 | 0.034924 | 0.0 | 0.50 Comm | 0.054196 | 0.054196 | 0.054196 | 0.0 | 0.78 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.01 Other | | 0.139 | | | 2.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517873 -19.185641 -19.185641 1.4857894 -0.20047361 0.23321729 4.4246245 -19.185641 0 1517900 -19.185652 -19.185652 0.25301734 0.59305801 0.032198277 0.13379574 -19.185652 0 1518000 -19.185653 -19.185653 0.0038989098 -0.00039357039 0.0063294849 0.0057608148 -19.185653 0 1518100 -19.185653 -19.185653 0.000955747 -0.0013231421 0.0012121152 0.0029782679 -19.185653 0 1518200 -19.185653 -19.185653 0.0012072222 0.0060384842 -0.00279247 0.00037565237 -19.185653 0 1518266 -19.185653 -19.185653 1.1173598e-05 -2.0901027e-05 2.3297303e-05 3.1124519e-05 -19.185653 0 Loop time of 3.63139 on 1 procs for 393 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1856413457 -19.1856532118 -19.1856532118 Force two-norm initial, final = 0.0189845 2.53651e-07 Force max component initial, final = 0.0186665 1.31308e-07 Final line search alpha, max atom move = 0.5 6.5654e-08 Iterations, force evaluations = 393 785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5214 | 3.5214 | 3.5214 | 0.0 | 96.97 Neigh | 0.0053551 | 0.0053551 | 0.0053551 | 0.0 | 0.15 Comm | 0.029875 | 0.029875 | 0.029875 | 0.0 | 0.82 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.01 Other | | 0.07417 | | | 2.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518266 -19.186028 -19.186028 -0.47785718 0.1840123 -0.03220077 -1.5853831 -19.186028 0 1518300 -19.186029 -19.186029 -0.0060475991 -0.027992026 -0.0040736488 0.013922877 -19.186029 0 1518400 -19.18603 -19.18603 0.0029177003 0.0052082227 -0.00169722 0.0052420983 -19.18603 0 1518500 -19.18603 -19.18603 -0.00011231721 4.3567575e-05 -3.9575877e-06 -0.00037656161 -19.18603 0 1518600 -19.18603 -19.18603 -2.5262261e-07 -5.5999187e-07 3.2631191e-07 -5.2418787e-07 -19.18603 0 1518621 -19.18603 -19.18603 -2.8526789e-09 -1.3490485e-08 1.9455169e-08 -1.4522721e-08 -19.18603 0 Loop time of 3.62632 on 1 procs for 355 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1860281084 -19.1860295527 -19.1860295527 Force two-norm initial, final = 0.00682407 6.10049e-09 Force max component initial, final = 0.00668875 1.76488e-09 Final line search alpha, max atom move = 0.5 8.82442e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5213 | 3.5213 | 3.5213 | 0.0 | 97.10 Neigh | 0.001796 | 0.001796 | 0.001796 | 0.0 | 0.05 Comm | 0.017758 | 0.017758 | 0.017758 | 0.0 | 0.49 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.01 Other | | 0.08497 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518621 -19.187807 -19.187807 -2.2875625 0.74157832 -0.36084281 -7.2434229 -19.187807 0 1518700 -19.187839 -19.187839 0.1496022 0.13677919 0.044778068 0.26724934 -19.187839 0 1518800 -19.18784 -19.18784 0.02889267 0.10174045 -0.0082423034 -0.0068201392 -19.18784 0 1518900 -19.18784 -19.18784 0.029763504 0.057186463 -0.082468236 0.11457228 -19.18784 0 1519000 -19.18784 -19.18784 -0.0010756854 0.033939237 0.037363717 -0.074530011 -19.18784 0 1519100 -19.18784 -19.18784 0.065678165 0.05293136 0.05971946 0.084383674 -19.18784 0 1519200 -19.18784 -19.18784 -0.007275541 -0.010518396 -0.015334336 0.0040261092 -19.18784 0 1519300 -19.18784 -19.18784 -0.0023294154 -0.0007355742 6.105378e-05 -0.0063137257 -19.18784 0 1519400 -19.18784 -19.18784 -0.00014313368 0.0005450403 -0.00072385449 -0.00025058684 -19.18784 0 1519500 -19.18784 -19.18784 -8.5646085e-06 -0.00012490843 -7.5470978e-05 0.00017468558 -19.18784 0 1519600 -19.18784 -19.18784 3.6537182e-05 -1.3199667e-05 0.00010515644 1.7654775e-05 -19.18784 0 1519688 -19.18784 -19.18784 6.0147913e-05 1.0212707e-05 0.00013487989 3.5351148e-05 -19.18784 0 Loop time of 9.99896 on 1 procs for 1067 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1878069116 -19.1878401113 -19.1878401113 Force two-norm initial, final = 0.0312061 5.90514e-07 Force max component initial, final = 0.0305595 5.69003e-07 Final line search alpha, max atom move = 1 5.69003e-07 Iterations, force evaluations = 1067 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6358 | 9.6358 | 9.6358 | 0.0 | 96.37 Neigh | 0.010274 | 0.010274 | 0.010274 | 0.0 | 0.10 Comm | 0.09824 | 0.09824 | 0.09824 | 0.0 | 0.98 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.00 Modify | 0.001292 | 0.001292 | 0.001292 | 0.0 | 0.01 Other | | 0.2531 | | | 2.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519688 -19.190984 -19.190984 -3.9800756 1.4546027 -0.59307331 -12.801756 -19.190984 0 1519700 -19.191071 -19.191071 -0.13226037 -0.11008434 -0.25898382 -0.027712938 -19.191071 0 1519800 -19.19109 -19.19109 -0.031980936 0.16022239 -0.21523878 -0.040926417 -19.19109 0 1519900 -19.19109 -19.19109 -0.0028100663 -0.003429719 -0.003257441 -0.001743039 -19.19109 0 1520000 -19.19109 -19.19109 0.0017085424 0.002344992 0.0015675179 0.0012131173 -19.19109 0 1520049 -19.19109 -19.19109 3.2178843e-06 3.2799844e-06 2.6234844e-06 3.7501842e-06 -19.19109 0 Loop time of 3.82824 on 1 procs for 361 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1909843082 -19.191090194 -19.191090194 Force two-norm initial, final = 0.055208 1.04866e-07 Force max component initial, final = 0.054005 2.46283e-08 Final line search alpha, max atom move = 0.5 1.23142e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7475 | 3.7475 | 3.7475 | 0.0 | 97.89 Neigh | 0.011823 | 0.011823 | 0.011823 | 0.0 | 0.31 Comm | 0.018097 | 0.018097 | 0.018097 | 0.0 | 0.47 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.01 Other | | 0.05028 | | | 1.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520049 -19.195593 -19.195593 -5.7909332 1.7731684 -0.91024974 -18.235718 -19.195593 0 1520100 -19.195804 -19.195804 -0.18179724 0.021855268 -0.17110951 -0.39613748 -19.195804 0 1520200 -19.19581 -19.19581 -0.0056864037 0.068825746 -0.2311448 0.14525984 -19.19581 0 1520300 -19.195811 -19.195811 0.089206308 0.078882701 0.10135468 0.087381547 -19.195811 0 1520400 -19.195811 -19.195811 0.05608071 0.02083126 0.1016332 0.045777674 -19.195811 0 1520500 -19.195812 -19.195812 0.040369401 0.068618455 0.0445902 0.0078995479 -19.195812 0 1520600 -19.195812 -19.195812 0.0051795203 0.019292271 0.04883012 -0.052583831 -19.195812 0 1520700 -19.195812 -19.195812 -0.024337417 -0.045456274 -0.027235873 -0.00032010275 -19.195812 0 1520800 -19.195812 -19.195812 -0.0035147188 -0.0037255599 0.0012520533 -0.0080706497 -19.195812 0 1520900 -19.195812 -19.195812 0.0021919123 0.00036446905 0.004512007 0.0016992609 -19.195812 0 1521000 -19.195812 -19.195812 0.0018194065 0.0020329275 0.00058267673 0.0028426151 -19.195812 0 1521100 -19.195812 -19.195812 -6.175006e-05 -0.00011537568 -0.00052837331 0.00045849881 -19.195812 0 1521106 -19.195812 -19.195812 -1.2106065e-06 -7.3072961e-07 -2.470507e-06 -4.3058298e-07 -19.195812 0 Loop time of 9.83037 on 1 procs for 1057 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1955926034 -19.1958119691 -19.1958119691 Force two-norm initial, final = 0.0785224 4.99188e-07 Force max component initial, final = 0.0769164 1.14499e-07 Final line search alpha, max atom move = 0.5 5.72495e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4996 | 9.4996 | 9.4996 | 0.0 | 96.64 Neigh | 0.048517 | 0.048517 | 0.048517 | 0.0 | 0.49 Comm | 0.082251 | 0.082251 | 0.082251 | 0.0 | 0.84 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.0013378 | 0.0013378 | 0.0013378 | 0.0 | 0.01 Other | | 0.1983 | | | 2.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521106 -19.201669 -19.201669 -7.5294162 2.071557 -1.185263 -23.474543 -19.201669 0 1521200 -19.202038 -19.202038 0.27888145 -0.35597057 0.4966188 0.69599613 -19.202038 0 1521300 -19.20204 -19.20204 -0.0018656513 -0.044535032 -0.028053562 0.066991639 -19.20204 0 1521400 -19.20204 -19.20204 3.740803e-05 -0.046580187 0.037280393 0.0094120174 -19.20204 0 1521500 -19.202041 -19.202041 0.0079715742 -0.010052402 0.037343204 -0.0033760785 -19.202041 0 1521600 -19.202041 -19.202041 -0.013414524 -0.028488956 -0.013301832 0.0015472162 -19.202041 0 1521700 -19.202041 -19.202041 0.00066502884 -0.0030835956 -0.0072746325 0.012353315 -19.202041 0 1521800 -19.202041 -19.202041 0.0026478629 0.0041013907 -0.0023098938 0.0061520918 -19.202041 0 1521900 -19.202041 -19.202041 0.00069499498 -4.0896146e-05 -0.00012319955 0.0022490806 -19.202041 0 1522000 -19.202041 -19.202041 0.00010709183 0.00044036796 0.00052714786 -0.00064624033 -19.202041 0 1522100 -19.202041 -19.202041 -0.00021830312 -0.00029714424 -0.0003458352 -1.1929917e-05 -19.202041 0 1522104 -19.202041 -19.202041 -0.00026797201 -0.00035427783 -0.00032950267 -0.00012013552 -19.202041 0 Loop time of 10.602 on 1 procs for 998 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2016692713 -19.2020406345 -19.2020406345 Force two-norm initial, final = 0.100997 2.13449e-06 Force max component initial, final = 0.0989906 1.49348e-06 Final line search alpha, max atom move = 1 1.49348e-06 Iterations, force evaluations = 998 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.234 | 10.234 | 10.234 | 0.0 | 96.52 Neigh | 0.049201 | 0.049201 | 0.049201 | 0.0 | 0.46 Comm | 0.063206 | 0.063206 | 0.063206 | 0.0 | 0.60 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.0012152 | 0.0012152 | 0.0012152 | 0.0 | 0.01 Other | | 0.2545 | | | 2.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 33 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522104 -19.209237 -19.209237 -9.2470535 2.4009849 -1.5534026 -28.588743 -19.209237 0 1522200 -19.209791 -19.209791 0.2693448 0.1199714 -0.90787669 1.5959397 -19.209791 0 1522300 -19.209796 -19.209796 -0.0017489629 -0.10555365 0.045474255 0.054832509 -19.209796 0 1522400 -19.209796 -19.209796 -9.2501245e-05 -0.0011078224 -0.00080017363 0.0016304923 -19.209796 0 1522500 -19.209796 -19.209796 -0.00052750124 -0.0021881711 0.0038467878 -0.0032411204 -19.209796 0 1522600 -19.209796 -19.209796 0.00012954976 -0.00017306687 0.00047919002 8.2526136e-05 -19.209796 0 1522666 -19.209796 -19.209796 -5.5285593e-06 -7.3197725e-06 -8.7381111e-06 -5.2779435e-07 -19.209796 0 Loop time of 6.50642 on 1 procs for 562 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2092366446 -19.2097955925 -19.2097955925 Force two-norm initial, final = 0.122953 5.74664e-08 Force max component initial, final = 0.120521 3.68253e-08 Final line search alpha, max atom move = 1 3.68253e-08 Iterations, force evaluations = 562 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2463 | 6.2463 | 6.2463 | 0.0 | 96.00 Neigh | 0.11328 | 0.11328 | 0.11328 | 0.0 | 1.74 Comm | 0.030684 | 0.030684 | 0.030684 | 0.0 | 0.47 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.01 Other | | 0.1154 | | | 1.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 37 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522666 -19.218289 -19.218289 -10.785809 2.422056 -1.782156 -32.997326 -19.218289 0 1522700 -19.218996 -19.218996 -0.84617066 0.2663729 -1.2457642 -1.5591207 -19.218996 0 1522800 -19.219058 -19.219058 0.032076441 -0.05581721 0.046384346 0.10566219 -19.219058 0 1522900 -19.219058 -19.219058 0.052894346 0.025333609 0.047209162 0.086140268 -19.219058 0 1523000 -19.219058 -19.219058 -0.0077937847 -0.0043907337 0.0090119706 -0.028002591 -19.219058 0 1523100 -19.219058 -19.219058 -0.006946735 -0.0080454248 -0.008109956 -0.0046848243 -19.219058 0 1523200 -19.219058 -19.219058 0.00013308259 0.00060479044 -3.6734299e-05 -0.00016880837 -19.219058 0 1523300 -19.219058 -19.219058 -0.00014875081 -0.00062339063 -0.00093158336 0.0011087216 -19.219058 0 1523372 -19.219058 -19.219058 1.1675701e-08 3.5118517e-07 -4.0151414e-08 -2.7600665e-07 -19.219058 0 Loop time of 7.0533 on 1 procs for 706 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2182890497 -19.2190578804 -19.2190578804 Force two-norm initial, final = 0.141802 1.51045e-07 Force max component initial, final = 0.139056 3.23767e-08 Final line search alpha, max atom move = 0.5 1.61884e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7869 | 6.7869 | 6.7869 | 0.0 | 96.22 Neigh | 0.047137 | 0.047137 | 0.047137 | 0.0 | 0.67 Comm | 0.060966 | 0.060966 | 0.060966 | 0.0 | 0.86 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.00 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.01 Other | | 0.1573 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523372 -19.228719 -19.228719 -11.967749 2.5669218 -1.8809914 -36.589177 -19.228719 0 1523400 -19.229583 -19.229583 -0.18786113 0.57507256 -0.037002091 -1.1016539 -19.229583 0 1523500 -19.229684 -19.229684 0.10438597 0.34505285 0.32433855 -0.35623349 -19.229684 0 1523600 -19.229689 -19.229689 -0.46839103 -0.3423879 -0.60249377 -0.46029141 -19.229689 0 1523700 -19.229691 -19.229691 -0.080456387 -0.064877428 0.0061991967 -0.18269093 -19.229691 0 1523800 -19.229691 -19.229691 0.025462584 0.033292134 -0.016980901 0.06007652 -19.229691 0 1523900 -19.229691 -19.229691 0.0033400934 0.0071829594 0.0018989025 0.00093841827 -19.229691 0 1524000 -19.229691 -19.229691 0.0088467952 -0.012970044 0.014599324 0.024911105 -19.229691 0 1524100 -19.229691 -19.229691 -0.0055110723 -0.0011642015 -0.012400477 -0.0029685385 -19.229691 0 1524200 -19.229691 -19.229691 -0.00019976133 -0.00014222477 -0.00026471185 -0.00019234735 -19.229691 0 1524300 -19.229691 -19.229691 -0.00057104597 -0.00024141077 -0.00089409132 -0.00057763583 -19.229691 0 1524400 -19.229691 -19.229691 -5.2869169e-06 -2.3880758e-06 -7.6881577e-06 -5.7845172e-06 -19.229691 0 1524429 -19.229691 -19.229691 -5.4695745e-11 -6.7861066e-09 -9.6414548e-09 1.6263474e-08 -19.229691 0 Loop time of 12.7873 on 1 procs for 1057 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2287189501 -19.2296913771 -19.2296913771 Force two-norm initial, final = 0.157187 8.25157e-09 Force max component initial, final = 0.154128 1.48747e-09 Final line search alpha, max atom move = 0.5 7.43737e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.282 | 12.282 | 12.282 | 0.0 | 96.04 Neigh | 0.042807 | 0.042807 | 0.042807 | 0.0 | 0.33 Comm | 0.1211 | 0.1211 | 0.1211 | 0.0 | 0.95 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0014408 | 0.0014408 | 0.0014408 | 0.0 | 0.01 Other | | 0.3402 | | | 2.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524429 -19.240244 -19.240244 -12.762093 2.3063857 -1.7409048 -38.85176 -19.240244 0 1524500 -19.241336 -19.241336 1.4623864 1.2932539 3.0924144 0.0014907417 -19.241336 0 1524600 -19.241366 -19.241366 0.054041927 0.00070484798 0.19722045 -0.035799522 -19.241366 0 1524700 -19.241367 -19.241367 0.087521504 0.30169522 -0.10402726 0.06489655 -19.241367 0 1524800 -19.241367 -19.241367 -0.0037872345 0.0081000327 -0.011279945 -0.0081817916 -19.241367 0 1524900 -19.241368 -19.241368 0.017834735 0.013053276 -0.0065395421 0.046990471 -19.241368 0 1525000 -19.241368 -19.241368 0.00077673126 0.0019810724 0.0022265345 -0.0018774131 -19.241368 0 1525100 -19.241368 -19.241368 0.00078586691 -0.0011102387 0.00019671408 0.0032711254 -19.241368 0 1525200 -19.241368 -19.241368 0.00013243627 0.00022187176 0.00026265553 -8.7218477e-05 -19.241368 0 1525300 -19.241368 -19.241368 -1.6803777e-05 -5.6100282e-05 -8.3951984e-05 8.9640936e-05 -19.241368 0 1525400 -19.241368 -19.241368 -3.1878213e-09 5.9609742e-08 5.3971324e-08 -1.2314453e-07 -19.241368 0 1525447 -19.241368 -19.241368 -2.2534967e-07 -4.4006307e-07 -1.8778137e-07 -4.8204574e-08 -19.241368 0 Loop time of 12.2114 on 1 procs for 1018 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2402435253 -19.2413675375 -19.2413675375 Force two-norm initial, final = 0.166753 2.03357e-09 Force max component initial, final = 0.163583 1.85177e-09 Final line search alpha, max atom move = 1 1.85177e-09 Iterations, force evaluations = 1018 2035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.814 | 11.814 | 11.814 | 0.0 | 96.74 Neigh | 0.08515 | 0.08515 | 0.08515 | 0.0 | 0.70 Comm | 0.086032 | 0.086032 | 0.086032 | 0.0 | 0.70 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0013254 | 0.0013254 | 0.0013254 | 0.0 | 0.01 Other | | 0.2248 | | | 1.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525447 -19.252248 -19.252248 -13.080896 1.5978236 -1.5621888 -39.278322 -19.252248 0 1525500 -19.253331 -19.253331 -0.3604426 -0.41939269 -0.72905724 0.06712215 -19.253331 0 1525600 -19.25341 -19.25341 -0.35315265 -0.062634171 -0.35718087 -0.63964292 -19.25341 0 1525700 -19.253411 -19.253411 0.037857959 0.040368765 0.014064003 0.059141108 -19.253411 0 1525800 -19.253411 -19.253411 -0.010244934 -0.069399922 0.085404705 -0.046739586 -19.253411 0 1525900 -19.253411 -19.253411 -0.0066387501 -0.012010185 -0.019062649 0.011156584 -19.253411 0 1526000 -19.253411 -19.253411 -0.0015134747 -0.00090569971 0.00035380319 -0.0039885276 -19.253411 0 1526100 -19.253411 -19.253411 0.0023404684 0.0031247745 0.0033982445 0.00049838631 -19.253411 0 1526200 -19.253411 -19.253411 0.0002029566 1.0178952e-05 -9.9206402e-05 0.00069789724 -19.253411 0 1526300 -19.253411 -19.253411 -8.4012144e-05 -8.3442559e-05 -6.9581211e-05 -9.901266e-05 -19.253411 0 1526400 -19.253411 -19.253411 0.00016015925 0.00019851541 0.00026411394 1.7848412e-05 -19.253411 0 1526410 -19.253411 -19.253411 -0.00018325501 -0.00024069136 -5.2325811e-05 -0.00025674785 -19.253411 0 Loop time of 9.35398 on 1 procs for 963 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2522483668 -19.2534110524 -19.2534110524 Force two-norm initial, final = 0.168371 1.50445e-06 Force max component initial, final = 0.1653 1.08057e-06 Final line search alpha, max atom move = 1 1.08057e-06 Iterations, force evaluations = 963 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0216 | 9.0216 | 9.0216 | 0.0 | 96.45 Neigh | 0.076748 | 0.076748 | 0.076748 | 0.0 | 0.82 Comm | 0.051634 | 0.051634 | 0.051634 | 0.0 | 0.55 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0011578 | 0.0011578 | 0.0011578 | 0.0 | 0.01 Other | | 0.2026 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526410 -19.263704 -19.263704 -12.152093 0.71818648 -0.96510271 -36.209363 -19.263704 0 1526500 -19.264694 -19.264694 -0.60861927 -0.014315454 -1.8064314 -0.0051109845 -19.264694 0 1526600 -19.264701 -19.264701 -0.14644122 -0.15319169 -0.2378375 -0.048294463 -19.264701 0 1526700 -19.264701 -19.264701 0.0082917423 -0.0037875127 0.01215231 0.016510429 -19.264701 0 1526800 -19.264701 -19.264701 0.0054938508 0.0057239695 0.0062992761 0.0044583069 -19.264701 0 1526900 -19.264701 -19.264701 -0.0026385837 -0.0046096912 -0.0054239697 0.0021179097 -19.264701 0 1527000 -19.264701 -19.264701 -6.9317124e-05 0.00011486539 0.00012693257 -0.00044974934 -19.264701 0 1527010 -19.264701 -19.264701 -0.00020465603 -0.00042818988 -0.00038815101 0.00020237279 -19.264701 0 Loop time of 7.34809 on 1 procs for 600 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.263704197 -19.2647011119 -19.2647011119 Force two-norm initial, final = 0.155059 2.65279e-06 Force max component initial, final = 0.152312 1.80016e-06 Final line search alpha, max atom move = 1 1.80016e-06 Iterations, force evaluations = 600 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0672 | 7.0672 | 7.0672 | 0.0 | 96.18 Neigh | 0.089442 | 0.089442 | 0.089442 | 0.0 | 1.22 Comm | 0.049377 | 0.049377 | 0.049377 | 0.0 | 0.67 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.00 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.01 Other | | 0.1411 | | | 1.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43490 ave 43490 max 43490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43490 Ave neighs/atom = 374.914 Neighbor list builds = 52 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527010 -19.273029 -19.273029 -10.010756 -0.62062326 -0.28088141 -29.130765 -19.273029 0 1527100 -19.273652 -19.273652 0.26053992 -0.11894379 2.0319911 -1.1314276 -19.273652 0 1527200 -19.273656 -19.273656 -0.014540045 -0.15609309 -0.01813935 0.13061231 -19.273656 0 1527300 -19.273656 -19.273656 -0.063355449 -0.24241906 0.0006157995 0.051736916 -19.273656 0 1527400 -19.273657 -19.273657 -0.0034658326 0.0036528149 -0.0015270483 -0.012523265 -19.273657 0 1527500 -19.273657 -19.273657 0.0053835112 0.0053595226 0.0040524332 0.0067385779 -19.273657 0 1527561 -19.273657 -19.273657 1.9240874e-05 6.5444521e-05 -0.00010681372 9.9091816e-05 -19.273657 0 Loop time of 4.87481 on 1 procs for 551 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2730293851 -19.2736565715 -19.2736565715 Force two-norm initial, final = 0.124649 1.03978e-06 Force max component initial, final = 0.122485 4.48978e-07 Final line search alpha, max atom move = 1 4.48978e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7025 | 4.7025 | 4.7025 | 0.0 | 96.46 Neigh | 0.035641 | 0.035641 | 0.035641 | 0.0 | 0.73 Comm | 0.028701 | 0.028701 | 0.028701 | 0.0 | 0.59 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.01 Other | | 0.1072 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 38 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527561 -19.278411 -19.278411 -5.6478233 -1.9520331 1.1180853 -16.109522 -19.278411 0 1527600 -19.278587 -19.278587 -2.0496582 -4.8980851 -1.2643087 0.013419231 -19.278587 0 1527700 -19.278601 -19.278601 0.56359764 0.10786562 0.35310852 1.2298188 -19.278601 0 1527800 -19.278602 -19.278602 0.054377363 -0.097435376 0.1067272 0.15384026 -19.278602 0 1527900 -19.278602 -19.278602 -0.064130154 -0.14342119 0.019168088 -0.068137355 -19.278602 0 1528000 -19.278602 -19.278602 -0.033603828 -0.03753518 -0.037785343 -0.025490962 -19.278602 0 1528100 -19.278602 -19.278602 0.00060758604 0.0011854904 -0.0017960229 0.0024332907 -19.278602 0 1528200 -19.278602 -19.278602 0.0002161813 8.9020005e-05 0.00027956518 0.0002799587 -19.278602 0 1528300 -19.278602 -19.278602 3.9429961e-05 0.00011378651 7.4439097e-05 -6.9935723e-05 -19.278602 0 1528400 -19.278602 -19.278602 2.0531336e-05 9.3276842e-05 9.7068098e-05 -0.00012875093 -19.278602 0 1528443 -19.278602 -19.278602 3.322434e-05 4.3915801e-05 4.4353522e-05 1.1403698e-05 -19.278602 0 Loop time of 8.67848 on 1 procs for 882 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2784114813 -19.2786019214 -19.2786019214 Force two-norm initial, final = 0.0695877 2.8245e-07 Force max component initial, final = 0.0677128 1.86394e-07 Final line search alpha, max atom move = 1 1.86394e-07 Iterations, force evaluations = 882 1761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3093 | 8.3093 | 8.3093 | 0.0 | 95.75 Neigh | 0.037011 | 0.037011 | 0.037011 | 0.0 | 0.43 Comm | 0.075766 | 0.075766 | 0.075766 | 0.0 | 0.87 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0010886 | 0.0010886 | 0.0010886 | 0.0 | 0.01 Other | | 0.2551 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528443 -19.278561 -19.278561 -0.045692733 -3.2579881 2.8828185 0.23809137 -19.278561 0 1528500 -19.278562 -19.278562 0.0011214197 0.0050848489 3.0127969e-05 -0.0017507179 -19.278562 0 1528600 -19.278562 -19.278562 0.00269262 0.0031665155 0.0036801375 0.0012312069 -19.278562 0 1528700 -19.278562 -19.278562 4.419734e-05 2.7250001e-06 9.7149794e-05 3.2717225e-05 -19.278562 0 1528798 -19.278562 -19.278562 -2.0700433e-08 6.8807803e-07 -9.8894283e-07 2.387635e-07 -19.278562 0 Loop time of 2.83938 on 1 procs for 355 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2785606798 -19.2785615689 -19.2785615689 Force two-norm initial, final = 0.0183108 8.19066e-08 Force max component initial, final = 0.0136918 2.3869e-08 Final line search alpha, max atom move = 0.5 1.19345e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7721 | 2.7721 | 2.7721 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016653 | 0.016653 | 0.016653 | 0.0 | 0.59 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.02 Other | | 0.05011 | | | 1.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528798 -19.273697 -19.273697 5.398671 -4.5721673 4.3309259 16.437254 -19.273697 0 1528800 -19.273708 -19.273708 -0.21632764 0.7583645 0.55755124 -1.9648987 -19.273708 0 1528900 -19.273876 -19.273876 -0.03151739 0.23735055 -0.31534964 -0.016553076 -19.273876 0 1529000 -19.273879 -19.273879 0.39688279 0.3964866 0.49060452 0.30355725 -19.273879 0 1529100 -19.27388 -19.27388 -0.12956123 -0.19830638 -0.21054101 0.020163686 -19.27388 0 1529200 -19.273883 -19.273883 0.031302887 0.026707238 0.025232032 0.041969391 -19.273883 0 1529300 -19.273883 -19.273883 -0.0026771251 0.00060502273 -0.0050960593 -0.0035403388 -19.273883 0 1529400 -19.273883 -19.273883 -0.00046600751 -0.00072908076 -0.0014614797 0.00079253796 -19.273883 0 1529500 -19.273883 -19.273883 3.7553467e-05 3.0661938e-05 2.1118786e-05 6.0879677e-05 -19.273883 0 1529600 -19.273883 -19.273883 5.2537469e-05 3.0308432e-05 4.9346281e-05 7.7957694e-05 -19.273883 0 1529656 -19.273883 -19.273883 7.2809174e-06 1.1575078e-05 -1.2143412e-05 2.2411086e-05 -19.273883 0 Loop time of 9.10734 on 1 procs for 858 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2736971188 -19.2738826273 -19.2738826273 Force two-norm initial, final = 0.0751792 1.18166e-07 Force max component initial, final = 0.0690781 9.41784e-08 Final line search alpha, max atom move = 1 9.41784e-08 Iterations, force evaluations = 858 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8436 | 8.8436 | 8.8436 | 0.0 | 97.10 Neigh | 0.014962 | 0.014962 | 0.014962 | 0.0 | 0.16 Comm | 0.05441 | 0.05441 | 0.05441 | 0.0 | 0.60 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.0010624 | 0.0010624 | 0.0010624 | 0.0 | 0.01 Other | | 0.1931 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529656 -19.265415 -19.265415 10.032691 -4.6931757 5.3403432 29.450904 -19.265415 0 1529700 -19.265922 -19.265922 -0.44427326 -0.095549728 -0.11619782 -1.1210722 -19.265922 0 1529800 -19.26596 -19.26596 -0.025970484 -0.00039875729 -0.060747449 -0.016765246 -19.26596 0 1529900 -19.265961 -19.265961 0.017879067 -0.0052033357 -0.067106391 0.12594693 -19.265961 0 1530000 -19.265961 -19.265961 0.0021597742 0.00089468473 0.004051749 0.001532889 -19.265961 0 1530100 -19.265961 -19.265961 -1.9662885e-05 -9.5912703e-05 3.3161054e-06 3.3607943e-05 -19.265961 0 1530124 -19.265961 -19.265961 -5.4359939e-05 0.00018802598 -0.00026223748 -8.8868322e-05 -19.265961 0 Loop time of 4.56414 on 1 procs for 468 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2654153816 -19.2659605337 -19.2659605337 Force two-norm initial, final = 0.129473 1.40893e-06 Force max component initial, final = 0.123788 1.10245e-06 Final line search alpha, max atom move = 1 1.10245e-06 Iterations, force evaluations = 468 933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3869 | 4.3869 | 4.3869 | 0.0 | 96.12 Neigh | 0.054625 | 0.054625 | 0.054625 | 0.0 | 1.20 Comm | 0.025363 | 0.025363 | 0.025363 | 0.0 | 0.56 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.01 Other | | 0.0966 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530124 -19.255671 -19.255671 11.946074 -5.252614 5.3896281 35.701207 -19.255671 0 1530200 -19.256444 -19.256444 -0.47534716 0.2262852 0.011035752 -1.6633624 -19.256444 0 1530300 -19.256462 -19.256462 0.022961715 -0.033915018 0.090554385 0.012245776 -19.256462 0 1530400 -19.256462 -19.256462 0.00090873557 0.0020585262 -0.0091837759 0.0098514564 -19.256462 0 1530500 -19.256462 -19.256462 -0.00051932388 0.00016993505 0.0015483143 -0.003276221 -19.256462 0 1530560 -19.256462 -19.256462 -0.00052446224 -0.00039920286 -0.0012969408 0.00012275697 -19.256462 0 Loop time of 3.59049 on 1 procs for 436 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2556710646 -19.2564621627 -19.2564621627 Force two-norm initial, final = 0.156027 5.96686e-06 Force max component initial, final = 0.150103 5.45435e-06 Final line search alpha, max atom move = 1 5.45435e-06 Iterations, force evaluations = 436 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4394 | 3.4394 | 3.4394 | 0.0 | 95.79 Neigh | 0.051872 | 0.051872 | 0.051872 | 0.0 | 1.44 Comm | 0.022955 | 0.022955 | 0.022955 | 0.0 | 0.64 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.01 Other | | 0.0757 | | | 2.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530560 -19.263101 -19.263101 -8.1061979 -1.6134172 0.55917121 -23.264348 -19.263101 0 1530600 -19.263473 -19.263473 0.077066297 0.10171682 0.20463185 -0.075149778 -19.263473 0 1530700 -19.263492 -19.263492 0.11506619 0.18864513 0.075882129 0.080671314 -19.263492 0 1530800 -19.263492 -19.263492 0.0098192368 0.00012746435 0.025666318 0.0036639282 -19.263492 0 1530900 -19.263492 -19.263492 0.018106938 0.0078792071 0.029716897 0.01672471 -19.263492 0 1531000 -19.263492 -19.263492 -0.00013261226 0.0010888326 0.0018723554 -0.0033590248 -19.263492 0 1531100 -19.263492 -19.263492 -0.00064490575 0.0055608815 0.0004084937 -0.0079040925 -19.263492 0 1531200 -19.263492 -19.263492 -6.9860655e-06 0.00013865518 -9.2933916e-05 -6.6679458e-05 -19.263492 0 1531266 -19.263492 -19.263492 1.1127619e-08 5.411237e-08 -1.0417274e-08 -1.0312238e-08 -19.263492 0 Loop time of 6.89049 on 1 procs for 706 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2631007757 -19.2634920066 -19.2634920066 Force two-norm initial, final = 0.0998097 2.83471e-08 Force max component initial, final = 0.0978477 7.34955e-09 Final line search alpha, max atom move = 0.5 3.67477e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.658 | 6.658 | 6.658 | 0.0 | 96.63 Neigh | 0.029241 | 0.029241 | 0.029241 | 0.0 | 0.42 Comm | 0.04783 | 0.04783 | 0.04783 | 0.0 | 0.69 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.01 Other | | 0.1544 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531266 -19.253423 -19.253423 11.909582 -5.6213957 6.2195348 35.130608 -19.253423 0 1531300 -19.25413 -19.25413 -0.48713827 -0.59559707 -0.67249502 -0.19332273 -19.25413 0 1531400 -19.254181 -19.254181 0.079220456 -0.32642862 -0.052677063 0.61676706 -19.254181 0 1531500 -19.254181 -19.254181 0.096656753 0.18188436 0.050918 0.057167898 -19.254181 0 1531600 -19.254181 -19.254181 -0.042412109 -0.017792324 -0.07150582 -0.037938184 -19.254181 0 1531700 -19.254181 -19.254181 -0.00011817846 0.0010652989 -0.0007979992 -0.00062183508 -19.254181 0 1531800 -19.254181 -19.254181 6.4839449e-05 0.00010495598 2.3212189e-05 6.635018e-05 -19.254181 0 1531900 -19.254181 -19.254181 3.0732489e-07 -5.4970281e-06 8.1280519e-06 -1.7090492e-06 -19.254181 0 1532000 -19.254181 -19.254181 -3.5790548e-06 -4.6927403e-06 -2.1689947e-06 -3.8754295e-06 -19.254181 0 1532059 -19.254181 -19.254181 -1.848482e-08 3.6488782e-08 -3.7413066e-08 -5.4530176e-08 -19.254181 0 Loop time of 7.7342 on 1 procs for 793 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2534227342 -19.2541809881 -19.2541809881 Force two-norm initial, final = 0.154409 4.11355e-10 Force max component initial, final = 0.147716 2.29273e-10 Final line search alpha, max atom move = 0.5 1.14636e-10 Iterations, force evaluations = 793 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4808 | 7.4808 | 7.4808 | 0.0 | 96.72 Neigh | 0.02438 | 0.02438 | 0.02438 | 0.0 | 0.32 Comm | 0.070625 | 0.070625 | 0.070625 | 0.0 | 0.91 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.01 Other | | 0.1572 | | | 2.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532059 -19.244562 -19.244562 11.738095 -4.9299356 5.5154927 34.628727 -19.244562 0 1532100 -19.245216 -19.245216 1.6716198 0.18665061 2.40277 2.4254388 -19.245216 0 1532200 -19.245259 -19.245259 0.2048745 0.55981195 0.36334102 -0.30852947 -19.245259 0 1532300 -19.245273 -19.245273 -0.12744385 0.014130934 -0.20191725 -0.19454525 -19.245273 0 1532400 -19.245274 -19.245274 -0.0017988525 0.011358434 0.018379211 -0.035134203 -19.245274 0 1532500 -19.245274 -19.245274 -0.004280682 -0.010428806 -0.0014897703 -0.0009234696 -19.245274 0 1532570 -19.245274 -19.245274 -9.9042395e-05 0.00017657411 -0.00095437182 0.00048067053 -19.245274 0 Loop time of 4.927 on 1 procs for 511 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.244562319 -19.2452736913 -19.2452736913 Force two-norm initial, final = 0.151348 4.7546e-06 Force max component initial, final = 0.145657 4.01551e-06 Final line search alpha, max atom move = 1 4.01551e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.77 | 4.77 | 4.77 | 0.0 | 96.81 Neigh | 0.038871 | 0.038871 | 0.038871 | 0.0 | 0.79 Comm | 0.04331 | 0.04331 | 0.04331 | 0.0 | 0.88 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.00 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.01 Other | | 0.07405 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532570 -19.236812 -19.236812 10.242055 -4.4292873 4.6736011 30.481851 -19.236812 0 1532600 -19.237316 -19.237316 -2.3743677 -4.5549655 -3.1927671 0.62462953 -19.237316 0 1532700 -19.237372 -19.237372 0.016577997 0.085983205 -0.18050015 0.14425094 -19.237372 0 1532800 -19.237373 -19.237373 -0.019924156 -0.080106769 0.067332697 -0.046998398 -19.237373 0 1532900 -19.237373 -19.237373 -0.079034867 -0.018046473 -0.16347708 -0.055581045 -19.237373 0 1533000 -19.237374 -19.237374 -0.012916596 -0.023584698 -0.0027341047 -0.012430985 -19.237374 0 1533100 -19.237374 -19.237374 -0.001646227 -0.0071522556 0.00482507 -0.0026114953 -19.237374 0 1533200 -19.237374 -19.237374 -0.00050452249 -0.00059151624 -9.2666319e-06 -0.0009127846 -19.237374 0 1533300 -19.237374 -19.237374 0.0019431386 0.0030060651 0.0025615526 0.00026179802 -19.237374 0 1533400 -19.237374 -19.237374 0.00011606628 0.00023209877 0.00019309759 -7.6997509e-05 -19.237374 0 1533416 -19.237374 -19.237374 6.1505208e-06 -2.3930164e-05 -3.1239585e-05 7.3621311e-05 -19.237374 0 Loop time of 8.74029 on 1 procs for 846 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2368123624 -19.2373735426 -19.2373735426 Force two-norm initial, final = 0.133226 4.54184e-07 Force max component initial, final = 0.12826 3.0977e-07 Final line search alpha, max atom move = 1 3.0977e-07 Iterations, force evaluations = 846 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4131 | 8.4131 | 8.4131 | 0.0 | 96.26 Neigh | 0.054166 | 0.054166 | 0.054166 | 0.0 | 0.62 Comm | 0.060142 | 0.060142 | 0.060142 | 0.0 | 0.69 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.00 Modify | 0.0010397 | 0.0010397 | 0.0010397 | 0.0 | 0.01 Other | | 0.2117 | | | 2.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533416 -19.230421 -19.230421 8.6173546 -3.4022646 3.7739894 25.480339 -19.230421 0 1533500 -19.230808 -19.230808 -0.22916962 0.95666544 -0.63650974 -1.0076646 -19.230808 0 1533600 -19.230814 -19.230814 -0.009738849 -0.01537087 -0.0054720118 -0.0083736653 -19.230814 0 1533700 -19.230814 -19.230814 0.0047115399 0.0030820232 0.012102457 -0.0010498611 -19.230814 0 1533800 -19.230814 -19.230814 -0.0017547666 -0.0094997509 -0.0047301165 0.0089655677 -19.230814 0 1533900 -19.230814 -19.230814 -3.3833233e-05 -0.0027062339 -0.00020990319 0.0028146374 -19.230814 0 1534000 -19.230814 -19.230814 0.00012856383 8.5867311e-05 -0.0011746464 0.0014744705 -19.230814 0 1534100 -19.230814 -19.230814 0.00023274488 -0.00012122459 -6.4098813e-05 0.00088355805 -19.230814 0 1534200 -19.230814 -19.230814 7.96949e-05 0.00014708647 0.00015660964 -6.4611411e-05 -19.230814 0 1534288 -19.230814 -19.230814 -8.4180226e-06 1.5508353e-05 1.6678532e-05 -5.7440952e-05 -19.230814 0 Loop time of 8.94344 on 1 procs for 872 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2304212447 -19.2308138132 -19.2308138132 Force two-norm initial, final = 0.111115 2.78663e-07 Force max component initial, final = 0.107249 2.4177e-07 Final line search alpha, max atom move = 1 2.4177e-07 Iterations, force evaluations = 872 1741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6533 | 8.6533 | 8.6533 | 0.0 | 96.76 Neigh | 0.078929 | 0.078929 | 0.078929 | 0.0 | 0.88 Comm | 0.043117 | 0.043117 | 0.043117 | 0.0 | 0.48 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 0.01 Other | | 0.1668 | | | 1.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534288 -19.225504 -19.225504 6.588576 -2.7638519 2.8282303 19.70135 -19.225504 0 1534300 -19.225692 -19.225692 -2.9966761 -2.7845123 -2.8020252 -3.4034908 -19.225692 0 1534400 -19.22574 -19.22574 -0.14206013 -0.62302659 0.92383885 -0.72699264 -19.22574 0 1534500 -19.225741 -19.225741 0.005709059 0.0015979431 -0.042347695 0.057876929 -19.225741 0 1534600 -19.225741 -19.225741 -0.0014218706 -0.0057482645 0.0024819782 -0.00099932553 -19.225741 0 1534700 -19.225741 -19.225741 0.00021746089 -0.00076398984 -0.0013385178 0.0027548903 -19.225741 0 1534800 -19.225741 -19.225741 -0.00059250257 -0.00068461972 -0.00077111851 -0.00032176948 -19.225741 0 1534900 -19.225741 -19.225741 -4.3184759e-06 -3.3851533e-07 1.7568618e-06 -1.4373774e-05 -19.225741 0 1535000 -19.225741 -19.225741 6.6598045e-08 1.4255608e-07 -1.9880147e-07 2.5603952e-07 -19.225741 0 1535100 -19.225741 -19.225741 4.3951537e-08 5.5450365e-08 7.3551608e-08 2.8526361e-09 -19.225741 0 1535186 -19.225741 -19.225741 1.7148243e-10 2.0618618e-10 1.5354747e-10 1.5471364e-10 -19.225741 0 Loop time of 9.06231 on 1 procs for 898 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2255040988 -19.2257411291 -19.2257411291 Force two-norm initial, final = 0.085935 1.55136e-12 Force max component initial, final = 0.0829476 8.68316e-13 Final line search alpha, max atom move = 1 8.68316e-13 Iterations, force evaluations = 898 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7258 | 8.7258 | 8.7258 | 0.0 | 96.29 Neigh | 0.05504 | 0.05504 | 0.05504 | 0.0 | 0.61 Comm | 0.073613 | 0.073613 | 0.073613 | 0.0 | 0.81 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.0011384 | 0.0011384 | 0.0011384 | 0.0 | 0.01 Other | | 0.2064 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 27 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535186 -19.222109 -19.222109 4.4031981 -2.1708309 1.863439 13.516986 -19.222109 0 1535200 -19.2222 -19.2222 -1.4691541 -2.3637387 -0.44652621 -1.5971973 -19.2222 0 1535300 -19.222222 -19.222222 0.029424919 0.025247219 0.026644501 0.036383036 -19.222222 0 1535400 -19.222222 -19.222222 0.034188611 0.044035504 0.013624478 0.044905853 -19.222222 0 1535500 -19.222222 -19.222222 0.0087728511 0.012153774 -0.0035566406 0.01772142 -19.222222 0 1535600 -19.222222 -19.222222 0.071614654 0.053981386 0.082401858 0.078460718 -19.222222 0 1535700 -19.222222 -19.222222 -0.0023421245 0.0029909241 -0.0002091321 -0.0098081653 -19.222222 0 1535800 -19.222222 -19.222222 -0.001194634 -0.0018485164 -0.0017161272 -1.9258374e-05 -19.222222 0 1535892 -19.222222 -19.222222 1.1072048e-07 1.4349141e-06 -9.5893783e-07 -1.4381486e-07 -19.222222 0 Loop time of 8.69821 on 1 procs for 706 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2221089325 -19.2222222722 -19.2222222722 Force two-norm initial, final = 0.0590961 6.42294e-07 Force max component initial, final = 0.0569224 1.20378e-07 Final line search alpha, max atom move = 0.5 6.0189e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4237 | 8.4237 | 8.4237 | 0.0 | 96.84 Neigh | 0.019809 | 0.019809 | 0.019809 | 0.0 | 0.23 Comm | 0.068681 | 0.068681 | 0.068681 | 0.0 | 0.79 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.01 Other | | 0.1849 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535892 -19.220253 -19.220253 2.5084265 -0.86384252 1.0038416 7.3852805 -19.220253 0 1535900 -19.220277 -19.220277 -0.19314824 -0.30511007 -0.43548135 0.16114672 -19.220277 0 1536000 -19.220287 -19.220287 -0.010151661 0.19025592 -0.051252665 -0.16945824 -19.220287 0 1536100 -19.220287 -19.220287 -0.023477312 0.0025311376 -0.080034831 0.0070717556 -19.220287 0 1536200 -19.220288 -19.220288 0.0034935931 -0.029179612 0.0093635766 0.030296814 -19.220288 0 1536300 -19.220288 -19.220288 -0.077988752 -0.076601801 -0.089340461 -0.068023994 -19.220288 0 1536400 -19.220288 -19.220288 -0.035004498 -0.040452808 -0.04762493 -0.016935757 -19.220288 0 1536500 -19.220288 -19.220288 -0.0063560943 -0.026755131 0.018263944 -0.010577096 -19.220288 0 1536600 -19.220288 -19.220288 -0.0057356186 -0.0065066133 -0.0063808639 -0.0043193786 -19.220288 0 1536700 -19.220288 -19.220288 0.00039933574 0.00031032629 0.00030720516 0.00058047578 -19.220288 0 1536800 -19.220288 -19.220288 2.1353107e-05 -1.3406459e-06 -2.0397555e-06 6.7439721e-05 -19.220288 0 1536900 -19.220288 -19.220288 -4.3036858e-09 -1.0522107e-07 -1.0724411e-07 1.9955413e-07 -19.220288 0 1536952 -19.220288 -19.220288 -1.7654734e-10 -3.2980086e-09 -2.8873296e-09 5.6556962e-09 -19.220288 0 Loop time of 12.3097 on 1 procs for 1060 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2202529436 -19.2202876832 -19.2202876832 Force two-norm initial, final = 0.0321068 7.25331e-11 Force max component initial, final = 0.0311054 2.38207e-11 Final line search alpha, max atom move = 0.5 1.19103e-11 Iterations, force evaluations = 1060 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.915 | 11.915 | 11.915 | 0.0 | 96.79 Neigh | 0.0092573 | 0.0092573 | 0.0092573 | 0.0 | 0.08 Comm | 0.079967 | 0.079967 | 0.079967 | 0.0 | 0.65 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0013793 | 0.0013793 | 0.0013793 | 0.0 | 0.01 Other | | 0.304 | | | 2.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536952 -19.219932 -19.219932 0.57216748 -0.27577399 0.23209553 1.7601809 -19.219932 0 1537000 -19.219934 -19.219934 0.016388614 0.089073153 -0.010829324 -0.029077988 -19.219934 0 1537100 -19.219934 -19.219934 0.0077725447 0.024401461 -0.0034857632 0.0024019369 -19.219934 0 1537200 -19.219934 -19.219934 0.0056441054 0.014960877 0.0019672911 4.1479485e-06 -19.219934 0 1537300 -19.219934 -19.219934 0.00030173889 0.0014355887 -0.00037959307 -0.00015077896 -19.219934 0 1537383 -19.219934 -19.219934 -5.6981862e-05 -0.00012691944 2.2140285e-05 -6.6166432e-05 -19.219934 0 Loop time of 4.23906 on 1 procs for 431 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.219932182 -19.2199336215 -19.2199336215 Force two-norm initial, final = 0.00764481 6.24646e-07 Force max component initial, final = 0.00741418 5.34619e-07 Final line search alpha, max atom move = 1 5.34619e-07 Iterations, force evaluations = 431 861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0959 | 4.0959 | 4.0959 | 0.0 | 96.62 Neigh | 0.0042329 | 0.0042329 | 0.0042329 | 0.0 | 0.10 Comm | 0.052323 | 0.052323 | 0.052323 | 0.0 | 1.23 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.01 Other | | 0.08596 | | | 2.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537383 -19.221146 -19.221146 -1.7265001 0.58132396 -0.70174479 -5.0590794 -19.221146 0 1537400 -19.221158 -19.221158 -0.52259056 -0.5855528 -0.27414289 -0.70807599 -19.221158 0 1537500 -19.22116 -19.22116 0.0083209373 -0.013234248 0.0082980549 0.029899005 -19.22116 0 1537600 -19.22116 -19.22116 -0.00023571462 -0.00032934057 -0.001161438 0.00078363473 -19.22116 0 1537700 -19.22116 -19.22116 -2.1999338e-05 -5.0986968e-05 -6.8452405e-05 5.3441359e-05 -19.22116 0 1537751 -19.22116 -19.22116 7.3419129e-08 -1.3383378e-05 1.6734488e-05 -3.1308527e-06 -19.22116 0 Loop time of 3.49511 on 1 procs for 368 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2211457263 -19.2211598666 -19.2211598666 Force two-norm initial, final = 0.0219251 1.01492e-07 Force max component initial, final = 0.0213101 7.0486e-08 Final line search alpha, max atom move = 0.5 3.5243e-08 Iterations, force evaluations = 368 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.359 | 3.359 | 3.359 | 0.0 | 96.11 Neigh | 0.046377 | 0.046377 | 0.046377 | 0.0 | 1.33 Comm | 0.01766 | 0.01766 | 0.01766 | 0.0 | 0.51 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.00 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.01 Other | | 0.07152 | | | 2.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537751 -19.223897 -19.223897 -3.2944748 1.7093166 -1.4009146 -10.191827 -19.223897 0 1537800 -19.223963 -19.223963 0.063416837 0.39429188 0.21212797 -0.41616935 -19.223963 0 1537900 -19.223965 -19.223965 -0.043074124 0.081339792 -0.17840503 -0.03215713 -19.223965 0 1538000 -19.223965 -19.223965 -0.026511426 0.032736417 -0.024375851 -0.087894844 -19.223965 0 1538100 -19.223965 -19.223965 0.00021996867 -0.026559347 0.054204394 -0.026985141 -19.223965 0 1538200 -19.223966 -19.223966 0.00036107877 -0.0037796402 0.00051216616 0.0043507103 -19.223966 0 1538286 -19.223966 -19.223966 0.00065183763 0.00092699732 0.00093371823 9.4797343e-05 -19.223966 0 Loop time of 4.9648 on 1 procs for 535 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.22389732 -19.2239659619 -19.2239659619 Force two-norm initial, final = 0.0446032 5.97578e-06 Force max component initial, final = 0.042928 3.9324e-06 Final line search alpha, max atom move = 1 3.9324e-06 Iterations, force evaluations = 535 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8179 | 4.8179 | 4.8179 | 0.0 | 97.04 Neigh | 0.00769 | 0.00769 | 0.00769 | 0.0 | 0.15 Comm | 0.026986 | 0.026986 | 0.026986 | 0.0 | 0.54 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.01 Other | | 0.1114 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538286 -19.228169 -19.228169 -5.1127365 2.2308773 -2.0422828 -15.526804 -19.228169 0 1538300 -19.228304 -19.228304 0.51262829 0.59598936 0.58718786 0.35470764 -19.228304 0 1538400 -19.228334 -19.228334 -0.037667684 -0.1289104 -0.11957062 0.13547797 -19.228334 0 1538500 -19.228334 -19.228334 -0.0064584029 -0.016344546 0.001834963 -0.0048656253 -19.228334 0 1538600 -19.228334 -19.228334 0.0079751888 0.0083083684 0.0041430247 0.011474173 -19.228334 0 1538700 -19.228334 -19.228334 0.0010069354 0.0010049879 0.0015437269 0.00047209138 -19.228334 0 1538800 -19.228334 -19.228334 -0.00038132686 -0.00030240325 0.0004741018 -0.0013156791 -19.228334 0 1538900 -19.228334 -19.228334 -0.0011175402 -0.0018230242 -0.0019323336 0.00040273717 -19.228334 0 1539000 -19.228334 -19.228334 -2.4048032e-06 -2.786051e-06 -2.5757409e-06 -1.8526176e-06 -19.228334 0 1539100 -19.228334 -19.228334 7.7966291e-08 3.7763322e-07 3.4715366e-07 -4.9088801e-07 -19.228334 0 1539200 -19.228334 -19.228334 1.2984494e-09 1.4920941e-09 3.9398497e-10 2.0092692e-09 -19.228334 0 1539262 -19.228334 -19.228334 1.9632838e-10 4.5635936e-11 3.1820184e-10 2.2514736e-10 -19.228334 0 Loop time of 8.12892 on 1 procs for 976 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.228169267 -19.2283338461 -19.2283338461 Force two-norm initial, final = 0.0676772 1.79988e-12 Force max component initial, final = 0.0653911 1.33988e-12 Final line search alpha, max atom move = 1 1.33988e-12 Iterations, force evaluations = 976 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8285 | 7.8285 | 7.8285 | 0.0 | 96.30 Neigh | 0.026282 | 0.026282 | 0.026282 | 0.0 | 0.32 Comm | 0.094971 | 0.094971 | 0.094971 | 0.0 | 1.17 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0011587 | 0.0011587 | 0.0011587 | 0.0 | 0.01 Other | | 0.1778 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539262 -19.233937 -19.233937 -6.8178556 2.8581237 -2.7311507 -20.58054 -19.233937 0 1539300 -19.234212 -19.234212 -1.4118621 -1.3810381 -1.4364463 -1.4181018 -19.234212 0 1539400 -19.234228 -19.234228 0.3777966 0.13741365 0.32620129 0.66977486 -19.234228 0 1539500 -19.23423 -19.23423 -0.070172712 0.023658303 0.12925366 -0.3634301 -19.23423 0 1539600 -19.23423 -19.23423 -0.14500125 0.023064848 -0.17251206 -0.28555655 -19.23423 0 1539700 -19.234231 -19.234231 -0.046112787 -0.0068440522 -0.028591318 -0.10290299 -19.234231 0 1539800 -19.234231 -19.234231 -0.038257762 -0.035308732 -0.0041338558 -0.075330697 -19.234231 0 1539900 -19.234231 -19.234231 -0.016055636 -0.014812677 -0.0044593289 -0.028894903 -19.234231 0 1540000 -19.234231 -19.234231 0.0016082861 -0.0006823399 0.0075864766 -0.0020792785 -19.234231 0 1540100 -19.234231 -19.234231 0.0017874367 -0.00096072603 0.0025004128 0.0038226235 -19.234231 0 1540200 -19.234231 -19.234231 -0.00015142698 -0.00018533424 -8.0316417e-05 -0.00018863029 -19.234231 0 1540300 -19.234231 -19.234231 -5.4595055e-07 -2.6832982e-07 3.8430004e-06 -5.2125222e-06 -19.234231 0 1540324 -19.234231 -19.234231 8.5841026e-09 -6.9987205e-07 2.1501971e-06 -1.4245727e-06 -19.234231 0 Loop time of 11.8112 on 1 procs for 1062 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2339369762 -19.2342308513 -19.2342308513 Force two-norm initial, final = 0.0896529 3.13347e-08 Force max component initial, final = 0.0866587 9.05186e-09 Final line search alpha, max atom move = 0.5 4.52593e-09 Iterations, force evaluations = 1062 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.361 | 11.361 | 11.361 | 0.0 | 96.19 Neigh | 0.048028 | 0.048028 | 0.048028 | 0.0 | 0.41 Comm | 0.10204 | 0.10204 | 0.10204 | 0.0 | 0.86 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0013616 | 0.0013616 | 0.0013616 | 0.0 | 0.01 Other | | 0.2983 | | | 2.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540324 -19.241109 -19.241109 -8.4064724 3.5057932 -3.5915648 -25.133645 -19.241109 0 1540400 -19.241547 -19.241547 -0.11844321 -0.48936139 0.02694452 0.10708722 -19.241547 0 1540500 -19.241553 -19.241553 0.0029941147 0.011398515 0.019214055 -0.021630226 -19.241553 0 1540600 -19.241553 -19.241553 -8.6056837e-05 -0.0052568663 -0.0036576235 0.0086563193 -19.241553 0 1540694 -19.241553 -19.241553 -3.3678684e-05 -3.3879348e-05 -2.2538828e-05 -4.4617876e-05 -19.241553 0 Loop time of 4.23855 on 1 procs for 370 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2411092438 -19.2415534782 -19.2415534782 Force two-norm initial, final = 0.109618 3.31969e-07 Force max component initial, final = 0.105804 1.87832e-07 Final line search alpha, max atom move = 0.5 9.39158e-08 Iterations, force evaluations = 370 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0466 | 4.0466 | 4.0466 | 0.0 | 95.47 Neigh | 0.065619 | 0.065619 | 0.065619 | 0.0 | 1.55 Comm | 0.021696 | 0.021696 | 0.021696 | 0.0 | 0.51 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.01 Other | | 0.1041 | | | 2.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540694 -19.249476 -19.249476 -9.5997822 4.1975366 -4.3873966 -28.609487 -19.249476 0 1540700 -19.249863 -19.249863 -5.4095333 -4.1099982 -4.74838 -7.3702217 -19.249863 0 1540800 -19.25006 -19.25006 0.12372897 0.10646357 0.14450384 0.12021949 -19.25006 0 1540900 -19.250063 -19.250063 -0.019244801 -0.041204212 -0.014757563 -0.001772629 -19.250063 0 1541000 -19.250064 -19.250064 -0.014898777 0.030019134 -0.022316912 -0.052398553 -19.250064 0 1541100 -19.250064 -19.250064 -0.0021399356 -0.0069683835 -0.023077283 0.02362586 -19.250064 0 1541200 -19.250064 -19.250064 0.00047772103 0.0002023837 0.00062251092 0.00060826847 -19.250064 0 1541300 -19.250064 -19.250064 0.00018089699 9.0944395e-05 0.00030189711 0.00014984945 -19.250064 0 1541400 -19.250064 -19.250064 0.00058004427 0.0005688942 0.00056887376 0.00060236485 -19.250064 0 1541403 -19.250064 -19.250064 3.6241658e-07 1.5721341e-05 1.7651829e-05 -3.228592e-05 -19.250064 0 Loop time of 5.9482 on 1 procs for 709 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2494763244 -19.2500636817 -19.2500636817 Force two-norm initial, final = 0.125068 2.70503e-07 Force max component initial, final = 0.120401 1.35878e-07 Final line search alpha, max atom move = 0.5 6.79389e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7381 | 5.7381 | 5.7381 | 0.0 | 96.47 Neigh | 0.037935 | 0.037935 | 0.037935 | 0.0 | 0.64 Comm | 0.036967 | 0.036967 | 0.036967 | 0.0 | 0.62 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.01 Other | | 0.1342 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541403 -19.258622 -19.258622 -10.556626 4.4355464 -5.129472 -30.975952 -19.258622 0 1541500 -19.259297 -19.259297 0.79672842 -0.19565294 0.6039353 1.9819029 -19.259297 0 1541600 -19.259307 -19.259307 0.004625981 -0.06017818 -0.0406493 0.11470542 -19.259307 0 1541700 -19.259307 -19.259307 0.024766895 -0.021515284 0.0080162953 0.087799675 -19.259307 0 1541800 -19.259307 -19.259307 5.2729856e-05 0.00032360217 0.00065367113 -0.00081908373 -19.259307 0 1541900 -19.259307 -19.259307 -0.00029371111 -0.00073395622 0.00017831052 -0.00032548764 -19.259307 0 1542000 -19.259307 -19.259307 0.00030138529 0.00028930342 0.00033753608 0.00027731636 -19.259307 0 1542100 -19.259307 -19.259307 -8.9963927e-05 -8.6039346e-06 -0.00019114955 -7.0138292e-05 -19.259307 0 1542109 -19.259307 -19.259307 -1.1262269e-08 6.9306548e-09 -8.0240459e-08 3.9522997e-08 -19.259307 0 Loop time of 6.27401 on 1 procs for 706 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2586220331 -19.2593074482 -19.2593074482 Force two-norm initial, final = 0.135521 3.12748e-08 Force max component initial, final = 0.130316 7.69276e-09 Final line search alpha, max atom move = 0.5 3.84638e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9847 | 5.9847 | 5.9847 | 0.0 | 95.39 Neigh | 0.10573 | 0.10573 | 0.10573 | 0.0 | 1.69 Comm | 0.049268 | 0.049268 | 0.049268 | 0.0 | 0.79 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.01 Other | | 0.1333 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43498 ave 43498 max 43498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43498 Ave neighs/atom = 374.983 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542109 -19.267792 -19.267792 -10.08115 4.9829001 -5.4985012 -29.727848 -19.267792 0 1542200 -19.268446 -19.268446 0.23918648 -0.3064355 0.44667921 0.57731573 -19.268446 0 1542300 -19.268448 -19.268448 -0.011048241 -0.031950337 0.011908382 -0.013102767 -19.268448 0 1542400 -19.268448 -19.268448 -0.012744759 -0.023819889 -0.013681131 -0.00073325748 -19.268448 0 1542431 -19.268448 -19.268448 0.00011606819 0.00036056437 3.2554187e-05 -4.4913989e-05 -19.268448 0 Loop time of 2.81807 on 1 procs for 322 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2677918233 -19.2684484986 -19.2684484986 Force two-norm initial, final = 0.130983 2.06389e-06 Force max component initial, final = 0.12502 1.51559e-06 Final line search alpha, max atom move = 1 1.51559e-06 Iterations, force evaluations = 322 643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.663 | 2.663 | 2.663 | 0.0 | 94.50 Neigh | 0.057528 | 0.057528 | 0.057528 | 0.0 | 2.04 Comm | 0.018902 | 0.018902 | 0.018902 | 0.0 | 0.67 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.00 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.01 Other | | 0.07817 | | | 2.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43522 ave 43522 max 43522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43522 Ave neighs/atom = 375.19 Neighbor list builds = 56 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542431 -19.275713 -19.275713 -8.6737051 5.1041558 -5.6105736 -25.514697 -19.275713 0 1542500 -19.276177 -19.276177 0.4133107 0.072698941 1.0003848 0.16684834 -19.276177 0 1542600 -19.27619 -19.27619 0.079507233 0.1411483 0.13462155 -0.037248151 -19.27619 0 1542700 -19.276191 -19.276191 -0.0018759471 -0.00047466435 -0.0070921381 0.001938961 -19.276191 0 1542800 -19.276191 -19.276191 -0.0041203004 -0.0052232161 -0.0052636629 -0.0018740222 -19.276191 0 1542900 -19.276191 -19.276191 4.8998258e-05 0.0021857707 -0.0040523746 0.0020135987 -19.276191 0 1543000 -19.276191 -19.276191 0.00093440709 0.00030985539 0.001073308 0.0014200578 -19.276191 0 1543100 -19.276191 -19.276191 0.00013487023 6.698341e-05 0.00042036532 -8.2738051e-05 -19.276191 0 1543140 -19.276191 -19.276191 2.1898711e-07 2.1518082e-05 -1.9826402e-05 -1.0347189e-06 -19.276191 0 Loop time of 7.06311 on 1 procs for 709 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2757133858 -19.2761906078 -19.2761906078 Force two-norm initial, final = 0.113698 2.18804e-07 Force max component initial, final = 0.107265 9.0422e-08 Final line search alpha, max atom move = 0.5 4.5211e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8564 | 6.8564 | 6.8564 | 0.0 | 97.07 Neigh | 0.033554 | 0.033554 | 0.033554 | 0.0 | 0.48 Comm | 0.052696 | 0.052696 | 0.052696 | 0.0 | 0.75 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.01 Other | | 0.1195 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43542 ave 43542 max 43542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43542 Ave neighs/atom = 375.362 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543140 -19.280707 -19.280707 -5.2114804 5.0995793 -5.170285 -15.563735 -19.280707 0 1543200 -19.280874 -19.280874 0.028737925 -0.08245726 -0.57144198 0.74011301 -19.280874 0 1543300 -19.280885 -19.280885 -0.039138589 -0.45018608 0.16452303 0.16824728 -19.280885 0 1543400 -19.280889 -19.280889 0.039340711 0.066405047 0.025335599 0.026281485 -19.280889 0 1543500 -19.280889 -19.280889 -0.00067611318 -0.00082050418 -0.00061676374 -0.00059107162 -19.280889 0 1543600 -19.280889 -19.280889 8.3407652e-06 6.2366423e-06 1.1142611e-05 7.6430426e-06 -19.280889 0 1543700 -19.280889 -19.280889 -5.9823273e-08 -1.5009465e-07 3.2130543e-08 -6.150571e-08 -19.280889 0 1543800 -19.280889 -19.280889 3.9821716e-09 -5.8376047e-10 -4.5271644e-09 1.705744e-08 -19.280889 0 1543845 -19.280889 -19.280889 3.1474724e-10 3.045361e-10 3.9418595e-10 2.4551967e-10 -19.280889 0 Loop time of 6.94471 on 1 procs for 705 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.28070746 -19.2808892525 -19.2808892525 Force two-norm initial, final = 0.0732647 2.54057e-12 Force max component initial, final = 0.0654123 1.65662e-12 Final line search alpha, max atom move = 1 1.65662e-12 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7191 | 6.7191 | 6.7191 | 0.0 | 96.75 Neigh | 0.024068 | 0.024068 | 0.024068 | 0.0 | 0.35 Comm | 0.05148 | 0.05148 | 0.05148 | 0.0 | 0.74 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.01 Other | | 0.149 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43496 ave 43496 max 43496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43496 Ave neighs/atom = 374.966 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543845 -19.281051 -19.281051 -0.061632629 4.7480119 -4.2072473 -0.72566246 -19.281051 0 1543900 -19.281053 -19.281053 -0.03371681 -0.045995953 -0.023877044 -0.031277433 -19.281053 0 1543978 -19.281053 -19.281053 -0.0001086196 0.00047003291 1.9430203e-05 -0.00081532191 -19.281053 0 Loop time of 1.37299 on 1 procs for 133 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2810508446 -19.2810531594 -19.2810531594 Force two-norm initial, final = 0.0268405 5.01207e-06 Force max component initial, final = 0.019952 3.42615e-06 Final line search alpha, max atom move = 1 3.42615e-06 Iterations, force evaluations = 133 266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2951 | 1.2951 | 1.2951 | 0.0 | 94.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018378 | 0.018378 | 0.018378 | 0.0 | 1.34 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Other | | 0.05931 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43480 ave 43480 max 43480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43480 Ave neighs/atom = 374.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543978 -19.275987 -19.275987 5.9089583 3.6300237 -2.7026894 16.799541 -19.275987 0 1544000 -19.276149 -19.276149 -0.4398978 -2.167802 4.3575773 -3.5094687 -19.276149 0 1544100 -19.276176 -19.276176 -0.0055258891 0.14211732 0.029420431 -0.18811542 -19.276176 0 1544200 -19.276177 -19.276177 -0.0023548233 -0.0015841952 -0.0037609406 -0.0017193343 -19.276177 0 1544300 -19.276177 -19.276177 0.00033563326 7.3835833e-05 0.00035386863 0.00057919531 -19.276177 0 1544333 -19.276177 -19.276177 8.964606e-08 2.7033827e-06 -4.8285317e-06 2.3940871e-06 -19.276177 0 Loop time of 3.58653 on 1 procs for 355 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2759870692 -19.2761766169 -19.2761766169 Force two-norm initial, final = 0.0743648 8.37717e-07 Force max component initial, final = 0.0705943 1.31483e-07 Final line search alpha, max atom move = 0.5 6.57413e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4284 | 3.4284 | 3.4284 | 0.0 | 95.59 Neigh | 0.029338 | 0.029338 | 0.029338 | 0.0 | 0.82 Comm | 0.045759 | 0.045759 | 0.045759 | 0.0 | 1.28 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.00 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.01 Other | | 0.08244 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43490 ave 43490 max 43490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43490 Ave neighs/atom = 374.914 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544333 -19.266373 -19.266373 11.548803 2.3313685 -0.85264442 33.167686 -19.266373 0 1544400 -19.267042 -19.267042 0.55990318 0.62507418 0.52358691 0.53104845 -19.267042 0 1544500 -19.267072 -19.267072 0.07260534 -0.29818549 0.13756482 0.37843669 -19.267072 0 1544600 -19.267072 -19.267072 -0.03801022 -0.089896115 0.030351631 -0.054486175 -19.267072 0 1544700 -19.267072 -19.267072 -0.0025445264 -0.026445719 -6.5943221e-05 0.018878083 -19.267072 0 1544800 -19.267072 -19.267072 0.045047681 0.052724954 0.047159793 0.035258297 -19.267072 0 1544900 -19.267072 -19.267072 0.014341996 0.015300576 0.0073128004 0.020412612 -19.267072 0 1545000 -19.267072 -19.267072 -0.011684705 -0.014425703 -0.013947321 -0.0066810912 -19.267072 0 1545100 -19.267072 -19.267072 -0.0015838494 -0.0043765804 0.0015156195 -0.0018905874 -19.267072 0 1545200 -19.267072 -19.267072 0.0046734711 -0.00074411052 0.0076969734 0.0070675505 -19.267072 0 1545300 -19.267072 -19.267072 -0.00011831432 -0.00025125362 -0.00014476716 4.1077811e-05 -19.267072 0 1545400 -19.267072 -19.267072 -0.00024097972 -0.00057850138 -0.00042195973 0.00027752193 -19.267072 0 1545403 -19.267072 -19.267072 -9.969588e-07 6.7290143e-08 -2.4783841e-07 -2.8103281e-06 -19.267072 0 Loop time of 11.0567 on 1 procs for 1070 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2663733112 -19.2670721441 -19.2670721441 Force two-norm initial, final = 0.142318 1.63579e-07 Force max component initial, final = 0.1394 3.59726e-08 Final line search alpha, max atom move = 0.5 1.79863e-08 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.57 | 10.57 | 10.57 | 0.0 | 95.60 Neigh | 0.13456 | 0.13456 | 0.13456 | 0.0 | 1.22 Comm | 0.10853 | 0.10853 | 0.10853 | 0.0 | 0.98 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.00 Modify | 0.0013206 | 0.0013206 | 0.0013206 | 0.0 | 0.01 Other | | 0.242 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43506 ave 43506 max 43506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43506 Ave neighs/atom = 375.052 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545403 -19.254199 -19.254199 15.22147 0.59147782 0.51648096 44.55645 -19.254199 0 1545500 -19.255389 -19.255389 0.051998515 0.088123823 0.25401229 -0.18614057 -19.255389 0 1545600 -19.255398 -19.255398 -0.045575965 -0.17858021 -0.02227505 0.06412737 -19.255398 0 1545700 -19.255399 -19.255399 -0.10528653 -0.074220399 -0.039657665 -0.20198153 -19.255399 0 1545800 -19.255399 -19.255399 0.0077602474 0.0029284245 0.0073921599 0.012960158 -19.255399 0 1545900 -19.255399 -19.255399 -0.018350656 -0.0086569263 -0.018196322 -0.028198718 -19.255399 0 1546000 -19.255399 -19.255399 0.001226649 0.0053987276 0.0021050667 -0.0038238472 -19.255399 0 1546100 -19.255399 -19.255399 0.0022949637 0.0027075942 0.0017436238 0.0024336731 -19.255399 0 1546200 -19.255399 -19.255399 -2.395547e-05 -0.00011429908 -3.5505064e-05 7.7937734e-05 -19.255399 0 1546300 -19.255399 -19.255399 7.4314143e-05 8.1368365e-05 0.00012430994 1.7264122e-05 -19.255399 0 1546400 -19.255399 -19.255399 -3.4610293e-06 -3.3457874e-06 -3.0491942e-06 -3.9881065e-06 -19.255399 0 1546500 -19.255399 -19.255399 -5.6567637e-09 -6.9106075e-08 9.6819346e-08 -4.4683562e-08 -19.255399 0 1546600 -19.255399 -19.255399 -1.187962e-07 -9.7558435e-08 -8.1529367e-08 -1.773008e-07 -19.255399 0 1546696 -19.255399 -19.255399 -2.2907183e-08 -2.3904251e-09 -3.344004e-08 -3.2891083e-08 -19.255399 0 Loop time of 13.5591 on 1 procs for 1293 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2541990006 -19.2553985837 -19.2553985837 Force two-norm initial, final = 0.190689 1.99046e-10 Force max component initial, final = 0.187327 1.40648e-10 Final line search alpha, max atom move = 1 1.40648e-10 Iterations, force evaluations = 1293 2581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.05 | 13.05 | 13.05 | 0.0 | 96.25 Neigh | 0.087206 | 0.087206 | 0.087206 | 0.0 | 0.64 Comm | 0.10447 | 0.10447 | 0.10447 | 0.0 | 0.77 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0016139 | 0.0016139 | 0.0016139 | 0.0 | 0.01 Other | | 0.315 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546696 -19.241357 -19.241357 16.636961 -1.0784489 1.3111623 49.678168 -19.241357 0 1546700 -19.241526 -19.241526 -20.477567 -34.563925 -37.43263 10.563855 -19.241526 0 1546800 -19.242795 -19.242795 -0.074311216 -0.02802866 -0.058220526 -0.13668446 -19.242795 0 1546900 -19.242799 -19.242799 0.069670929 0.3307721 -0.019737076 -0.10202224 -19.242799 0 1547000 -19.2428 -19.2428 0.0010029793 0.022682423 -0.031454407 0.011780921 -19.2428 0 1547100 -19.2428 -19.2428 0.00058438212 0.00061776975 0.00020802937 0.00092734723 -19.2428 0 1547200 -19.2428 -19.2428 0.0011033703 -0.0015356703 0.006220881 -0.0013750999 -19.2428 0 1547300 -19.2428 -19.2428 9.2642951e-06 -2.0377941e-06 1.6215253e-05 1.3615426e-05 -19.2428 0 1547400 -19.2428 -19.2428 5.7704579e-07 2.943046e-05 -2.0257664e-06 -2.5673556e-05 -19.2428 0 1547402 -19.2428 -19.2428 -2.931239e-09 -1.5939476e-07 2.9631433e-08 1.2096961e-07 -19.2428 0 Loop time of 6.58294 on 1 procs for 706 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2413572386 -19.2428001575 -19.2428001575 Force two-norm initial, final = 0.21271 1.38126e-08 Force max component initial, final = 0.208952 3.28323e-09 Final line search alpha, max atom move = 0.5 1.64161e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3277 | 6.3277 | 6.3277 | 0.0 | 96.12 Neigh | 0.06044 | 0.06044 | 0.06044 | 0.0 | 0.92 Comm | 0.037738 | 0.037738 | 0.037738 | 0.0 | 0.57 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.01 Other | | 0.156 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 66 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547402 -19.229045 -19.229045 16.551136 -1.9903392 1.6839205 49.959826 -19.229045 0 1547500 -19.23046 -19.23046 -0.19820758 -0.036372051 -0.12007175 -0.43817895 -19.23046 0 1547600 -19.23047 -19.23047 -0.11624663 0.056177489 -0.11967968 -0.2852377 -19.23047 0 1547700 -19.230471 -19.230471 0.099007927 0.014677128 -0.030117796 0.31246445 -19.230471 0 1547800 -19.230472 -19.230472 0.026888822 0.047244015 0.028558714 0.0048637364 -19.230472 0 1547900 -19.230473 -19.230473 0.037642285 0.10196191 0.01458741 -0.0036224614 -19.230473 0 1548000 -19.230473 -19.230473 0.019014017 0.011428651 0.032107812 0.013505586 -19.230473 0 1548100 -19.230473 -19.230473 0.0020247972 -0.014138606 0.013083874 0.0071291239 -19.230473 0 1548200 -19.230473 -19.230473 -0.00014796701 -0.0011718138 0.00095239845 -0.00022448571 -19.230473 0 1548300 -19.230473 -19.230473 -0.00018358339 -0.0021030632 0.0027572004 -0.0012048874 -19.230473 0 1548400 -19.230473 -19.230473 0.00012534864 -0.00035364569 0.00045321877 0.00027647286 -19.230473 0 1548457 -19.230473 -19.230473 7.0022726e-06 5.4878247e-07 1.3164896e-05 7.293139e-06 -19.230473 0 Loop time of 9.14228 on 1 procs for 1055 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2290449759 -19.2304727299 -19.2304727299 Force two-norm initial, final = 0.214075 1.16555e-07 Force max component initial, final = 0.21024 5.5425e-08 Final line search alpha, max atom move = 0.5 2.77125e-08 Iterations, force evaluations = 1055 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8184 | 8.8184 | 8.8184 | 0.0 | 96.46 Neigh | 0.053255 | 0.053255 | 0.053255 | 0.0 | 0.58 Comm | 0.084469 | 0.084469 | 0.084469 | 0.0 | 0.92 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0012231 | 0.0012231 | 0.0012231 | 0.0 | 0.01 Other | | 0.1846 | | | 2.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548457 -19.217893 -19.217893 15.504046 -2.5258639 1.8215466 47.216456 -19.217893 0 1548500 -19.219073 -19.219073 -0.53496564 -0.64159364 -0.80214743 -0.16115584 -19.219073 0 1548600 -19.219141 -19.219141 -0.065074471 -0.072045784 -0.015870291 -0.10730734 -19.219141 0 1548700 -19.219143 -19.219143 -0.020449539 -0.028293353 -0.02086683 -0.012188433 -19.219143 0 1548800 -19.219143 -19.219143 0.0012395329 -0.0096557397 -0.0018926314 0.01526697 -19.219143 0 1548900 -19.219143 -19.219143 -0.0056785188 -0.003563987 -0.0055977816 -0.0078737878 -19.219143 0 1549000 -19.219143 -19.219143 0.0029013625 0.0027908856 0.0030706947 0.0028425073 -19.219143 0 1549100 -19.219143 -19.219143 -0.00013289061 -0.00019870048 -0.00019354824 -6.4231064e-06 -19.219143 0 1549163 -19.219143 -19.219143 6.2765374e-07 -8.0764073e-06 9.1135611e-06 8.458074e-07 -19.219143 0 Loop time of 8.35722 on 1 procs for 706 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2178929442 -19.2191428092 -19.2191428092 Force two-norm initial, final = 0.202441 9.55706e-07 Force max component initial, final = 0.198796 2.42358e-07 Final line search alpha, max atom move = 0.5 1.21179e-07 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0227 | 8.0227 | 8.0227 | 0.0 | 96.00 Neigh | 0.10319 | 0.10319 | 0.10319 | 0.0 | 1.23 Comm | 0.07025 | 0.07025 | 0.07025 | 0.0 | 0.84 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.01 Other | | 0.16 | | | 1.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549163 -19.208209 -19.208209 13.566211 -2.9928299 1.635623 42.055841 -19.208209 0 1549200 -19.209111 -19.209111 2.2698348 4.9019161 -0.3523164 2.2599048 -19.209111 0 1549300 -19.2092 -19.2092 -0.0072813686 -0.010770431 -0.022156515 0.01108284 -19.2092 0 1549400 -19.2092 -19.2092 -0.087718143 -0.013111741 -0.24648061 -0.0035620732 -19.2092 0 1549500 -19.2092 -19.2092 0.0019243421 0.067283522 -0.051467395 -0.0100431 -19.2092 0 1549600 -19.2092 -19.2092 0.0024063844 0.0048776499 -0.00314535 0.0054868533 -19.2092 0 1549693 -19.2092 -19.2092 -1.2321675e-05 8.1329083e-06 2.2105964e-05 -6.7203898e-05 -19.2092 0 Loop time of 5.20814 on 1 procs for 530 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2082094608 -19.2092003579 -19.2092003579 Force two-norm initial, final = 0.180526 9.36724e-07 Force max component initial, final = 0.177156 2.83083e-07 Final line search alpha, max atom move = 1 2.83083e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0245 | 5.0245 | 5.0245 | 0.0 | 96.47 Neigh | 0.036763 | 0.036763 | 0.036763 | 0.0 | 0.71 Comm | 0.027954 | 0.027954 | 0.027954 | 0.0 | 0.54 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.00 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.01 Other | | 0.1181 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549693 -19.200051 -19.200051 11.431439 -2.8528018 1.4429224 35.704195 -19.200051 0 1549700 -19.200547 -19.200547 1.9020913 0.44377776 0.040902178 5.2215938 -19.200547 0 1549800 -19.200763 -19.200763 1.0116812 -0.010944754 1.995322 1.0506665 -19.200763 0 1549900 -19.200777 -19.200777 -0.0665803 -0.14892835 0.05499697 -0.10580952 -19.200777 0 1550000 -19.200777 -19.200777 -0.036662766 -0.048789509 -0.083279159 0.022080369 -19.200777 0 1550100 -19.200778 -19.200778 -0.05575442 -0.041571697 0.041162754 -0.16685432 -19.200778 0 1550200 -19.200778 -19.200778 -0.013815371 -0.013178472 -0.015939202 -0.012328438 -19.200778 0 1550300 -19.200778 -19.200778 -0.0015340517 -0.0029590976 -0.0083909142 0.0067478567 -19.200778 0 1550400 -19.200778 -19.200778 -1.0960887e-05 0.00044015333 -0.00049059795 1.7561956e-05 -19.200778 0 1550500 -19.200778 -19.200778 1.8057996e-05 5.9878192e-07 8.2069196e-07 5.2754515e-05 -19.200778 0 1550600 -19.200778 -19.200778 -1.0001215e-06 -7.097913e-07 -8.0310866e-07 -1.4874646e-06 -19.200778 0 1550700 -19.200778 -19.200778 1.3679592e-07 1.5921866e-07 1.4213531e-07 1.0903378e-07 -19.200778 0 1550763 -19.200778 -19.200778 4.2816731e-10 1.3465058e-09 1.9154277e-10 -2.5354661e-10 -19.200778 0 Loop time of 9.06981 on 1 procs for 1070 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2000510559 -19.2007776297 -19.2007776297 Force two-norm initial, final = 0.153418 8.05064e-11 Force max component initial, final = 0.150467 2.52953e-11 Final line search alpha, max atom move = 0.5 1.26477e-11 Iterations, force evaluations = 1070 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7862 | 8.7862 | 8.7862 | 0.0 | 96.87 Neigh | 0.032595 | 0.032595 | 0.032595 | 0.0 | 0.36 Comm | 0.067554 | 0.067554 | 0.067554 | 0.0 | 0.74 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.0012455 | 0.0012455 | 0.0012455 | 0.0 | 0.01 Other | | 0.182 | | | 2.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 36 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550763 -19.193406 -19.193406 9.2382847 -2.7068181 1.2641607 29.157511 -19.193406 0 1550800 -19.193868 -19.193868 0.26352582 -0.25160685 0.61304181 0.42914249 -19.193868 0 1550900 -19.193888 -19.193888 -1.2890928 -1.7329227 1.5823709 -3.7167266 -19.193888 0 1551000 -19.193899 -19.193899 0.057912155 0.049762979 0.079307572 0.044665915 -19.193899 0 1551100 -19.193899 -19.193899 -0.0012335823 0.0027259632 -0.0035533052 -0.0028734048 -19.193899 0 1551146 -19.193899 -19.193899 -7.4864039e-05 0.00025331862 -0.0021344983 0.0016565875 -19.193899 0 Loop time of 3.46353 on 1 procs for 383 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1934062437 -19.1938987872 -19.1938987872 Force two-norm initial, final = 0.125467 1.24923e-05 Force max component initial, final = 0.122926 9.00147e-06 Final line search alpha, max atom move = 1 9.00147e-06 Iterations, force evaluations = 383 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.337 | 3.337 | 3.337 | 0.0 | 96.35 Neigh | 0.033246 | 0.033246 | 0.033246 | 0.0 | 0.96 Comm | 0.036883 | 0.036883 | 0.036883 | 0.0 | 1.06 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.00 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.01 Other | | 0.0558 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551146 -19.188236 -19.188236 7.3339505 -2.0434867 1.1155051 22.929833 -19.188236 0 1551200 -19.188525 -19.188525 -0.19395687 0.0024201602 0.18971479 -0.77400558 -19.188525 0 1551300 -19.188541 -19.188541 0.044011404 0.027151608 0.075043379 0.029839226 -19.188541 0 1551400 -19.188541 -19.188541 0.0068381144 0.016717858 0.0037195216 7.6963165e-05 -19.188541 0 1551500 -19.188541 -19.188541 -0.00020279861 -0.00019483706 -0.0001982863 -0.00021527247 -19.188541 0 1551600 -19.188541 -19.188541 7.7042795e-05 5.5009859e-05 1.4239725e-05 0.0001618788 -19.188541 0 1551700 -19.188541 -19.188541 8.7347683e-06 8.2383455e-06 -1.4260577e-06 1.9392017e-05 -19.188541 0 1551736 -19.188541 -19.188541 4.178155e-06 -2.3290861e-07 -4.7094492e-06 1.7476823e-05 -19.188541 0 Loop time of 5.02173 on 1 procs for 590 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1882360656 -19.1885414057 -19.1885414057 Force two-norm initial, final = 0.0986488 8.56538e-08 Force max component initial, final = 0.0967016 7.37049e-08 Final line search alpha, max atom move = 1 7.37049e-08 Iterations, force evaluations = 590 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8312 | 4.8312 | 4.8312 | 0.0 | 96.21 Neigh | 0.029923 | 0.029923 | 0.029923 | 0.0 | 0.60 Comm | 0.029174 | 0.029174 | 0.029174 | 0.0 | 0.58 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.00 Modify | 0.020878 | 0.020878 | 0.020878 | 0.0 | 0.42 Other | | 0.1104 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551736 -19.184504 -19.184504 5.1161393 -1.7622069 0.65324758 16.457377 -19.184504 0 1551800 -19.184659 -19.184659 0.15086186 -2.3278149 1.5385308 1.2418697 -19.184659 0 1551900 -19.184664 -19.184664 0.0043971909 -0.0021709586 -0.02100792 0.036370451 -19.184664 0 1552000 -19.184664 -19.184664 -0.031489377 -0.013999638 -0.065672758 -0.014795734 -19.184664 0 1552100 -19.184664 -19.184664 0.0016080947 0.0013963495 0.0009324115 0.0024955232 -19.184664 0 1552200 -19.184664 -19.184664 0.0016851119 0.00048759731 0.0010825252 0.0034852132 -19.184664 0 1552300 -19.184664 -19.184664 0.0028367351 0.0013322757 0.0017597694 0.0054181601 -19.184664 0 1552400 -19.184664 -19.184664 9.2427549e-05 7.086421e-05 3.2483174e-05 0.00017393526 -19.184664 0 1552442 -19.184664 -19.184664 -1.0617717e-06 1.4206735e-06 7.1337214e-08 -4.677326e-06 -19.184664 0 Loop time of 7.44441 on 1 procs for 706 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1845035286 -19.1846638795 -19.1846638795 Force two-norm initial, final = 0.0709097 2.39558e-07 Force max component initial, final = 0.0694238 5.3421e-08 Final line search alpha, max atom move = 0.5 2.67105e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1393 | 7.1393 | 7.1393 | 0.0 | 95.90 Neigh | 0.018188 | 0.018188 | 0.018188 | 0.0 | 0.24 Comm | 0.057878 | 0.057878 | 0.057878 | 0.0 | 0.78 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.00 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.01 Other | | 0.228 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552442 -19.182165 -19.182165 3.1959655 -1.1674408 0.40087818 10.354459 -19.182165 0 1552500 -19.182227 -19.182227 -0.046939366 -0.047456766 -0.044155665 -0.049205668 -19.182227 0 1552600 -19.182229 -19.182229 0.00017500452 -0.001095259 0.0010213763 0.00059889628 -19.182229 0 1552700 -19.182229 -19.182229 -0.005820613 -0.0053755699 -0.0072993352 -0.0047869338 -19.182229 0 1552800 -19.182229 -19.182229 -0.00035924713 0.0012314263 0.00050553731 -0.002814705 -19.182229 0 1552860 -19.182229 -19.182229 5.7292406e-05 2.5167225e-05 9.7347968e-06 0.00013697519 -19.182229 0 Loop time of 3.7057 on 1 procs for 418 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.182164613 -19.182228832 -19.182228832 Force two-norm initial, final = 0.0446318 8.9773e-07 Force max component initial, final = 0.0436875 5.77926e-07 Final line search alpha, max atom move = 1 5.77926e-07 Iterations, force evaluations = 418 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5795 | 3.5795 | 3.5795 | 0.0 | 96.60 Neigh | 0.021282 | 0.021282 | 0.021282 | 0.0 | 0.57 Comm | 0.027739 | 0.027739 | 0.027739 | 0.0 | 0.75 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.01 Other | | 0.0765 | | | 2.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552860 -19.181203 -19.181203 1.4518409 -0.17764234 0.18859564 4.3445693 -19.181203 0 1552900 -19.181214 -19.181214 0.21003414 0.59167097 0.22535295 -0.18692151 -19.181214 0 1553000 -19.181214 -19.181214 -0.0050492557 -0.0040938677 -0.0040019824 -0.0070519171 -19.181214 0 1553100 -19.181214 -19.181214 0.00018039984 0.00030023636 -1.8438565e-06 0.00024280701 -19.181214 0 1553200 -19.181214 -19.181214 -5.4820311e-05 -3.3065862e-05 -5.265145e-05 -7.8743621e-05 -19.181214 0 1553218 -19.181214 -19.181214 5.0007059e-08 6.1783317e-07 8.1770851e-07 -1.2855205e-06 -19.181214 0 Loop time of 4.06162 on 1 procs for 358 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1812028959 -19.1812142939 -19.1812142939 Force two-norm initial, final = 0.0186306 2.84271e-08 Force max component initial, final = 0.0183329 5.42456e-09 Final line search alpha, max atom move = 0.5 2.71228e-09 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9761 | 3.9761 | 3.9761 | 0.0 | 97.89 Neigh | 0.005477 | 0.005477 | 0.005477 | 0.0 | 0.13 Comm | 0.017336 | 0.017336 | 0.017336 | 0.0 | 0.43 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.01 Other | | 0.06219 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553218 -19.181598 -19.181598 -0.5665008 0.091745228 -0.10057452 -1.6906731 -19.181598 0 1553300 -19.1816 -19.1816 0.0083776907 0.13970503 -0.10168977 -0.012882193 -19.1816 0 1553400 -19.1816 -19.1816 0.0060901831 0.032822024 -0.025967259 0.011415785 -19.1816 0 1553500 -19.1816 -19.1816 0.00097629748 0.004977012 -0.0013917305 -0.00065638909 -19.1816 0 1553600 -19.1816 -19.1816 0.0017160082 0.0010470215 0.002144616 0.0019563871 -19.1816 0 1553700 -19.1816 -19.1816 0.00102814 0.0009988487 -0.0028668221 0.0049523933 -19.1816 0 1553800 -19.1816 -19.1816 -0.00013781502 -0.00019056425 -0.00022909799 6.2171938e-06 -19.1816 0 1553900 -19.1816 -19.1816 -9.526943e-06 -1.2579514e-05 -7.0276732e-06 -8.9736414e-06 -19.1816 0 1553972 -19.1816 -19.1816 4.2924971e-06 -3.8876277e-06 9.5150823e-06 7.2500369e-06 -19.1816 0 Loop time of 7.41776 on 1 procs for 754 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1815984062 -19.1816000043 -19.1816000043 Force two-norm initial, final = 0.0072481 5.38672e-08 Force max component initial, final = 0.00713456 4.01524e-08 Final line search alpha, max atom move = 1 4.01524e-08 Iterations, force evaluations = 754 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2138 | 7.2138 | 7.2138 | 0.0 | 97.25 Neigh | 0.0019469 | 0.0019469 | 0.0019469 | 0.0 | 0.03 Comm | 0.061212 | 0.061212 | 0.061212 | 0.0 | 0.83 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.01 Other | | 0.1397 | | | 1.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553972 -19.183361 -19.183361 -2.2067915 0.81024579 -0.2143291 -7.2162913 -19.183361 0 1554000 -19.183392 -19.183392 -0.019776203 0.22361303 -0.26210218 -0.020839468 -19.183392 0 1554100 -19.183394 -19.183394 0.078070096 -0.1555488 0.18909424 0.20066485 -19.183394 0 1554200 -19.183394 -19.183394 0.0092655778 -0.016736962 -0.0065209419 0.051054637 -19.183394 0 1554300 -19.183394 -19.183394 0.0021885264 -0.0043911758 0.0017739034 0.0091828516 -19.183394 0 1554400 -19.183394 -19.183394 -0.00098878407 -0.0038410082 -0.0008089266 0.0016835826 -19.183394 0 1554500 -19.183394 -19.183394 0.00020224909 -4.3737186e-05 0.00045381341 0.00019667104 -19.183394 0 1554583 -19.183394 -19.183394 6.1464976e-06 -7.488478e-06 -4.9211255e-06 3.0849096e-05 -19.183394 0 Loop time of 6.46956 on 1 procs for 611 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1833613182 -19.1833943931 -19.1833943931 Force two-norm initial, final = 0.031104 2.23144e-07 Force max component initial, final = 0.0304517 1.30179e-07 Final line search alpha, max atom move = 1 1.30179e-07 Iterations, force evaluations = 611 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2411 | 6.2411 | 6.2411 | 0.0 | 96.47 Neigh | 0.00805 | 0.00805 | 0.00805 | 0.0 | 0.12 Comm | 0.046639 | 0.046639 | 0.046639 | 0.0 | 0.72 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.01 Other | | 0.1729 | | | 2.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554583 -19.186506 -19.186506 -3.959763 1.4037698 -0.47479086 -12.808268 -19.186506 0 1554600 -19.186595 -19.186595 0.048903579 -0.010254293 -0.044581093 0.20154612 -19.186595 0 1554700 -19.18661 -19.18661 0.54269732 0.64719016 0.64753162 0.33337017 -19.18661 0 1554800 -19.186611 -19.186611 0.047143285 -0.080281057 0.055833658 0.16587725 -19.186611 0 1554900 -19.186612 -19.186612 0.056847985 0.16650432 -0.065562601 0.069602236 -19.186612 0 1555000 -19.186612 -19.186612 -0.02588397 -0.052666851 -0.0052480219 -0.019737037 -19.186612 0 1555100 -19.186612 -19.186612 -0.009438406 -0.00023582257 -0.01696206 -0.011117335 -19.186612 0 1555200 -19.186612 -19.186612 -0.00026011718 -0.0014622298 0.00048282729 0.00019905098 -19.186612 0 1555295 -19.186612 -19.186612 -3.8813235e-06 -4.417584e-06 -4.9676e-06 -2.2587866e-06 -19.186612 0 Loop time of 8.18314 on 1 procs for 712 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1865062798 -19.1866119636 -19.1866119636 Force two-norm initial, final = 0.0551957 2.89562e-07 Force max component initial, final = 0.0540444 6.19393e-08 Final line search alpha, max atom move = 0.5 3.09697e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8748 | 7.8748 | 7.8748 | 0.0 | 96.23 Neigh | 0.043025 | 0.043025 | 0.043025 | 0.0 | 0.53 Comm | 0.050869 | 0.050869 | 0.050869 | 0.0 | 0.62 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.01 Other | | 0.2132 | | | 2.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555295 -19.191065 -19.191065 -5.7974697 1.6047214 -0.74937954 -18.247751 -19.191065 0 1555300 -19.191205 -19.191205 -5.9714862 -2.7035403 -2.7300934 -12.480825 -19.191205 0 1555400 -19.191281 -19.191281 -0.062740286 0.05744656 -1.1244884 0.87882099 -19.191281 0 1555500 -19.191284 -19.191284 0.078557353 0.062448589 0.087553497 0.085669973 -19.191284 0 1555600 -19.191284 -19.191284 0.0047864894 -0.014125814 -0.0020083669 0.030493649 -19.191284 0 1555700 -19.191284 -19.191284 0.00084594039 0.0013143056 0.00130604 -8.2524512e-05 -19.191284 0 1555800 -19.191284 -19.191284 7.7491881e-05 0.00012994873 8.0596996e-05 2.1929913e-05 -19.191284 0 1555851 -19.191284 -19.191284 0.00034850674 0.0005484906 0.00016559931 0.00033143029 -19.191284 0 Loop time of 7.12614 on 1 procs for 556 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.191065009 -19.1912840011 -19.1912840011 Force two-norm initial, final = 0.078484 2.80123e-06 Force max component initial, final = 0.0769841 2.31341e-06 Final line search alpha, max atom move = 1 2.31341e-06 Iterations, force evaluations = 556 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7926 | 6.7926 | 6.7926 | 0.0 | 95.32 Neigh | 0.079814 | 0.079814 | 0.079814 | 0.0 | 1.12 Comm | 0.075238 | 0.075238 | 0.075238 | 0.0 | 1.06 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.00 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.01 Other | | 0.1776 | | | 2.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555851 -19.197084 -19.197084 -7.4618792 2.0600493 -0.94634258 -23.499344 -19.197084 0 1555900 -19.197439 -19.197439 0.20589332 0.3620285 0.28420297 -0.028551511 -19.197439 0 1556000 -19.197453 -19.197453 -0.018328842 -0.1041248 0.063902868 -0.014764588 -19.197453 0 1556100 -19.197454 -19.197454 -0.017957041 0.081999327 -0.096201524 -0.039668927 -19.197454 0 1556200 -19.197454 -19.197454 -0.027293694 -0.096149517 0.030196861 -0.015928425 -19.197454 0 1556300 -19.197455 -19.197455 0.0034190742 -0.0031651876 0.010291493 0.0031309174 -19.197455 0 1556400 -19.197455 -19.197455 0.0021019864 0.0046771487 -0.00037720731 0.0020060178 -19.197455 0 1556500 -19.197455 -19.197455 0.00040567166 -0.00022682332 -0.00016717581 0.0016110141 -19.197455 0 1556600 -19.197455 -19.197455 0.00031843716 0.00038654283 0.00020963652 0.00035913212 -19.197455 0 1556700 -19.197455 -19.197455 -1.7170373e-05 -2.3611876e-05 7.0138325e-06 -3.4913074e-05 -19.197455 0 1556800 -19.197455 -19.197455 3.5012419e-06 1.6236098e-06 4.0388285e-06 4.8412874e-06 -19.197455 0 1556847 -19.197455 -19.197455 -6.9100069e-08 -3.6302454e-08 3.0961717e-07 -4.8061492e-07 -19.197455 0 Loop time of 8.77466 on 1 procs for 996 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1970842159 -19.1974552455 -19.1974552455 Force two-norm initial, final = 0.10106 2.42516e-09 Force max component initial, final = 0.0991168 2.02717e-09 Final line search alpha, max atom move = 1 2.02717e-09 Iterations, force evaluations = 996 1989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5178 | 8.5178 | 8.5178 | 0.0 | 97.07 Neigh | 0.028695 | 0.028695 | 0.028695 | 0.0 | 0.33 Comm | 0.081147 | 0.081147 | 0.081147 | 0.0 | 0.92 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.0011947 | 0.0011947 | 0.0011947 | 0.0 | 0.01 Other | | 0.1455 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 31 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556847 -19.204599 -19.204599 -9.1597631 2.2820798 -1.2246818 -28.536687 -19.204599 0 1556900 -19.205133 -19.205133 -0.093568341 -0.17244563 -0.99516608 0.88690668 -19.205133 0 1557000 -19.205157 -19.205157 -0.19310032 -0.28415969 -1.1112209 0.8160796 -19.205157 0 1557100 -19.205158 -19.205158 0.014566209 0.0035827666 0.023723932 0.016391928 -19.205158 0 1557200 -19.205158 -19.205158 0.002779239 0.070607386 -0.00097676218 -0.061292906 -19.205158 0 1557300 -19.205158 -19.205158 0.0024763443 -0.0010533044 0.0010066244 0.0074757131 -19.205158 0 1557400 -19.205158 -19.205158 3.4088454e-06 0.00010869901 -0.00022919005 0.00013071758 -19.205158 0 1557500 -19.205158 -19.205158 2.8198297e-06 -0.00011953509 6.031016e-05 6.7684424e-05 -19.205158 0 1557600 -19.205158 -19.205158 -4.4134609e-06 -4.6030735e-06 -1.629251e-06 -7.0080584e-06 -19.205158 0 1557670 -19.205158 -19.205158 2.3943359e-07 2.3113872e-07 1.6848825e-07 3.1867379e-07 -19.205158 0 Loop time of 7.48307 on 1 procs for 823 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2045989865 -19.2051583235 -19.2051583235 Force two-norm initial, final = 0.12265 2.45726e-09 Force max component initial, final = 0.120328 1.34373e-09 Final line search alpha, max atom move = 1 1.34373e-09 Iterations, force evaluations = 823 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1763 | 7.1763 | 7.1763 | 0.0 | 95.90 Neigh | 0.053435 | 0.053435 | 0.053435 | 0.0 | 0.71 Comm | 0.075086 | 0.075086 | 0.075086 | 0.0 | 1.00 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.01 Other | | 0.1771 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557670 -19.213622 -19.213622 -10.965034 2.174827 -1.6142489 -33.455681 -19.213622 0 1557700 -19.21433 -19.21433 -0.67211219 -0.69004885 -0.34940115 -0.97688658 -19.21433 0 1557800 -19.2144 -19.2144 -0.07492249 -0.0052279801 0.029238663 -0.24877815 -19.2144 0 1557900 -19.2144 -19.2144 0.065127333 -0.02478436 -0.0019487625 0.22211512 -19.2144 0 1558000 -19.214401 -19.214401 0.077587858 0.063648325 0.049363104 0.11975214 -19.214401 0 1558100 -19.214401 -19.214401 -0.0029871126 -0.0058363933 -0.012253691 0.0091287462 -19.214401 0 1558200 -19.214401 -19.214401 -0.001260191 -0.0018934623 -0.00081473295 -0.0010723778 -19.214401 0 1558209 -19.214401 -19.214401 -6.0657329e-05 0.00013113879 -0.0001224796 -0.00019063118 -19.214401 0 Loop time of 4.18304 on 1 procs for 539 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2136221029 -19.2144012174 -19.2144012174 Force two-norm initial, final = 0.143635 1.24793e-06 Force max component initial, final = 0.141018 8.03532e-07 Final line search alpha, max atom move = 1 8.03532e-07 Iterations, force evaluations = 539 1077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9915 | 3.9915 | 3.9915 | 0.0 | 95.42 Neigh | 0.052027 | 0.052027 | 0.052027 | 0.0 | 1.24 Comm | 0.051681 | 0.051681 | 0.051681 | 0.0 | 1.24 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.01 Other | | 0.08701 | | | 2.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558209 -19.224108 -19.224108 -12.09383 2.3818231 -1.4006218 -37.262691 -19.224108 0 1558300 -19.225092 -19.225092 0.26758826 0.16477962 0.40090586 0.2370793 -19.225092 0 1558400 -19.225104 -19.225104 0.11223693 0.43835832 -0.32839396 0.22674643 -19.225104 0 1558500 -19.225105 -19.225105 -0.0326341 0.002710915 -0.27606936 0.17545615 -19.225105 0 1558600 -19.225106 -19.225106 0.020895823 0.0012252966 0.023149239 0.038312933 -19.225106 0 1558700 -19.225106 -19.225106 -0.00018998915 0.00037378081 -0.0021979656 0.0012542173 -19.225106 0 1558800 -19.225106 -19.225106 -0.00051132488 -0.0017759761 0.00026668053 -2.467903e-05 -19.225106 0 1558890 -19.225106 -19.225106 -0.00010734333 8.8012711e-05 -0.0001962974 -0.0002137453 -19.225106 0 Loop time of 6.38135 on 1 procs for 681 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.224107687 -19.2251059191 -19.2251059191 Force two-norm initial, final = 0.159911 1.49775e-06 Force max component initial, final = 0.156998 9.00593e-07 Final line search alpha, max atom move = 1 9.00593e-07 Iterations, force evaluations = 681 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0567 | 6.0567 | 6.0567 | 0.0 | 94.91 Neigh | 0.12174 | 0.12174 | 0.12174 | 0.0 | 1.91 Comm | 0.064582 | 0.064582 | 0.064582 | 0.0 | 1.01 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.01 Other | | 0.1373 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558890 -19.235836 -19.235836 -13.354783 1.7938643 -1.4738994 -40.384314 -19.235836 0 1558900 -19.236792 -19.236792 -3.2167188 -4.2083872 -3.6621084 -1.7796608 -19.236792 0 1559000 -19.237022 -19.237022 -0.19483744 -0.49372304 -0.072013959 -0.018775325 -19.237022 0 1559100 -19.237024 -19.237024 0.14370444 0.12364403 0.12727991 0.18018939 -19.237024 0 1559200 -19.237024 -19.237024 -0.033325113 -0.031138597 0.024394191 -0.093230932 -19.237024 0 1559300 -19.237025 -19.237025 0.0082234849 0.014274229 0.0049562026 0.0054400231 -19.237025 0 1559400 -19.237025 -19.237025 0.0015383939 -0.0054534199 0.0064694034 0.0035991983 -19.237025 0 1559500 -19.237025 -19.237025 -0.0023921938 -0.005849954 -0.00040898823 -0.00091763904 -19.237025 0 1559600 -19.237025 -19.237025 0.0017268974 0.00093902342 0.0011600779 0.0030815909 -19.237025 0 1559700 -19.237025 -19.237025 0.00012609456 0.0001869459 0.00072329874 -0.00053196095 -19.237025 0 1559800 -19.237025 -19.237025 -0.0001415772 -0.00018674353 -0.00016192133 -7.6066736e-05 -19.237025 0 1559900 -19.237025 -19.237025 1.141436e-05 4.8133206e-06 8.7978495e-06 2.0631911e-05 -19.237025 0 1559947 -19.237025 -19.237025 -8.209863e-10 7.5506734e-09 -9.415799e-09 -5.978333e-10 -19.237025 0 Loop time of 9.81644 on 1 procs for 1057 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2358363435 -19.2370245671 -19.2370245671 Force two-norm initial, final = 0.173085 1.06962e-08 Force max component initial, final = 0.17007 2.43071e-09 Final line search alpha, max atom move = 0.5 1.21536e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3594 | 9.3594 | 9.3594 | 0.0 | 95.34 Neigh | 0.05742 | 0.05742 | 0.05742 | 0.0 | 0.58 Comm | 0.086235 | 0.086235 | 0.086235 | 0.0 | 0.88 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.001272 | 0.001272 | 0.001272 | 0.0 | 0.01 Other | | 0.3119 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559947 -19.248318 -19.248318 -13.772817 1.1772171 -1.2202528 -41.275416 -19.248318 0 1560000 -19.249539 -19.249539 -3.8390204 -0.020322196 -6.9786833 -4.5180558 -19.249539 0 1560100 -19.249592 -19.249592 0.0084410851 0.028250868 0.042847396 -0.045775009 -19.249592 0 1560200 -19.249593 -19.249593 0.039483157 -0.099162683 0.14259826 0.075013895 -19.249593 0 1560300 -19.249593 -19.249593 0.00042644854 -0.0049429598 0.0040176642 0.0022046413 -19.249593 0 1560399 -19.249593 -19.249593 4.8945617e-05 -5.2152445e-06 -5.7471816e-05 0.00020952391 -19.249593 0 Loop time of 4.11007 on 1 procs for 452 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2483183754 -19.249592661 -19.249592661 Force two-norm initial, final = 0.176781 1.17794e-06 Force max component initial, final = 0.173735 8.81976e-07 Final line search alpha, max atom move = 1 8.81976e-07 Iterations, force evaluations = 452 903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9414 | 3.9414 | 3.9414 | 0.0 | 95.90 Neigh | 0.057097 | 0.057097 | 0.057097 | 0.0 | 1.39 Comm | 0.024908 | 0.024908 | 0.024908 | 0.0 | 0.61 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.01 Other | | 0.08605 | | | 2.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 53 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560399 -19.260662 -19.260662 -13.26988 0.22227235 -0.64049536 -39.391417 -19.260662 0 1560400 -19.260706 -19.260706 5.2968659 8.7856497 8.1997871 -1.0948391 -19.260706 0 1560500 -19.261833 -19.261833 0.63505029 0.77660817 0.3228742 0.80566849 -19.261833 0 1560600 -19.261841 -19.261841 0.1102428 -0.1538132 0.16954788 0.31499373 -19.261841 0 1560700 -19.261842 -19.261842 0.049711775 0.10126464 -0.027763482 0.075634168 -19.261842 0 1560800 -19.261842 -19.261842 -0.039368483 -0.0050484882 -0.042261446 -0.070795516 -19.261842 0 1560900 -19.261842 -19.261842 -0.010660615 -0.042601895 0.065147122 -0.054527071 -19.261842 0 1561000 -19.261842 -19.261842 -0.0020418737 -0.0098412444 -0.0025669324 0.0062825558 -19.261842 0 1561100 -19.261842 -19.261842 -0.02039455 -0.031797724 -0.011271008 -0.018114917 -19.261842 0 1561200 -19.261842 -19.261842 -0.00014647168 0.00015545954 -0.00013135558 -0.00046351901 -19.261842 0 1561295 -19.261842 -19.261842 2.3359518e-05 -4.3836764e-05 9.2062193e-05 2.1853124e-05 -19.261842 0 Loop time of 8.82845 on 1 procs for 896 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2606615365 -19.2618424018 -19.2618424018 Force two-norm initial, final = 0.168599 4.38888e-07 Force max component initial, final = 0.165722 3.87147e-07 Final line search alpha, max atom move = 1 3.87147e-07 Iterations, force evaluations = 896 1791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4681 | 8.4681 | 8.4681 | 0.0 | 95.92 Neigh | 0.062215 | 0.062215 | 0.062215 | 0.0 | 0.70 Comm | 0.059791 | 0.059791 | 0.059791 | 0.0 | 0.68 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0011547 | 0.0011547 | 0.0011547 | 0.0 | 0.01 Other | | 0.237 | | | 2.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561295 -19.271465 -19.271465 -11.413859 -1.1084136 0.41819118 -33.551354 -19.271465 0 1561300 -19.272021 -19.272021 1.9995238 8.7647642 9.5287813 -12.294974 -19.272021 0 1561400 -19.272305 -19.272305 -0.97588002 -0.36684652 -1.166934 -1.3938596 -19.272305 0 1561500 -19.272312 -19.272312 -0.14083254 -0.24832013 0.088828833 -0.26300632 -19.272312 0 1561600 -19.272313 -19.272313 0.0056644763 -0.011806571 0.06370821 -0.03490821 -19.272313 0 1561700 -19.272313 -19.272313 -0.0021035966 -0.0013989123 -0.0037096869 -0.0012021906 -19.272313 0 1561800 -19.272313 -19.272313 -0.00069680815 -0.0016865872 0.0052121182 -0.0056159555 -19.272313 0 1561900 -19.272313 -19.272313 -1.3287563e-05 -0.00011639797 2.4929077e-05 5.1606202e-05 -19.272313 0 1562000 -19.272313 -19.272313 1.8052179e-10 -1.5228541e-07 2.2976489e-08 1.2985049e-07 -19.272313 0 1562100 -19.272313 -19.272313 -2.1805819e-08 -2.8416171e-07 7.8429323e-08 1.4031493e-07 -19.272313 0 1562200 -19.272313 -19.272313 -3.9863226e-09 9.4704195e-08 -5.2215494e-08 -5.4447669e-08 -19.272313 0 1562260 -19.272313 -19.272313 -6.5469015e-09 -4.4253419e-09 -5.5653177e-09 -9.6500447e-09 -19.272313 0 Loop time of 9.52319 on 1 procs for 965 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2714649597 -19.2723126689 -19.2723126689 Force two-norm initial, final = 0.143645 5.98612e-11 Force max component initial, final = 0.141086 4.05826e-11 Final line search alpha, max atom move = 1 4.05826e-11 Iterations, force evaluations = 965 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1612 | 9.1612 | 9.1612 | 0.0 | 96.20 Neigh | 0.079374 | 0.079374 | 0.079374 | 0.0 | 0.83 Comm | 0.087623 | 0.087623 | 0.087623 | 0.0 | 0.92 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0013745 | 0.0013745 | 0.0013745 | 0.0 | 0.01 Other | | 0.1934 | | | 2.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562260 -19.2789 -19.2789 -7.7576751 -2.6595284 1.72422 -22.337717 -19.2789 0 1562300 -19.279249 -19.279249 1.4021548 0.54194309 3.553138 0.11138322 -19.279249 0 1562400 -19.279266 -19.279266 -0.15033263 0.012957469 0.036390388 -0.50034576 -19.279266 0 1562500 -19.279268 -19.279268 -0.16923005 -0.07599996 -0.18594659 -0.2457436 -19.279268 0 1562600 -19.27927 -19.27927 -0.14871285 -0.17441256 -0.096069983 -0.17565601 -19.27927 0 1562700 -19.279273 -19.279273 0.00012847558 0.001166738 0.00026250274 -0.001043814 -19.279273 0 1562800 -19.279273 -19.279273 0.0062907685 0.0072799326 0.011376821 0.00021555221 -19.279273 0 1562837 -19.279273 -19.279273 -0.0010199271 -0.00051267389 -0.0012889983 -0.0012581091 -19.279273 0 Loop time of 5.91273 on 1 procs for 577 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2789000408 -19.2792726086 -19.2792726086 Force two-norm initial, final = 0.0965185 8.94691e-06 Force max component initial, final = 0.0938959 5.4168e-06 Final line search alpha, max atom move = 1 5.4168e-06 Iterations, force evaluations = 577 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6782 | 5.6782 | 5.6782 | 0.0 | 96.03 Neigh | 0.021503 | 0.021503 | 0.021503 | 0.0 | 0.36 Comm | 0.042217 | 0.042217 | 0.042217 | 0.0 | 0.71 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.013228 | 0.013228 | 0.013228 | 0.0 | 0.22 Other | | 0.1574 | | | 2.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 23 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562837 -19.281383 -19.281383 -2.650897 -4.214719 3.2221728 -6.9601449 -19.281383 0 1562900 -19.281415 -19.281415 -0.2290319 -0.98584474 -0.26384325 0.56259229 -19.281415 0 1563000 -19.281418 -19.281418 -0.22844341 -0.34305468 0.061591705 -0.40386727 -19.281418 0 1563100 -19.281418 -19.281418 0.054824299 0.1495764 -0.03295391 0.047850403 -19.281418 0 1563200 -19.281418 -19.281418 0.019271875 0.038471009 0.025627794 -0.0062831784 -19.281418 0 1563300 -19.281418 -19.281418 0.0098324138 0.016606051 0.044076565 -0.031185375 -19.281418 0 1563400 -19.281418 -19.281418 -0.00034086436 0.00023765697 -0.00015005469 -0.0011101953 -19.281418 0 1563500 -19.281418 -19.281418 -0.00020422483 -0.00029826125 -0.00020996183 -0.00010445142 -19.281418 0 1563600 -19.281418 -19.281418 2.2269725e-05 3.0914386e-05 2.5826695e-05 1.0068093e-05 -19.281418 0 1563700 -19.281418 -19.281418 1.9618239e-06 2.1786928e-05 1.1016416e-05 -2.6917872e-05 -19.281418 0 1563787 -19.281418 -19.281418 5.8562791e-06 -1.3331204e-05 -2.3543989e-06 3.325444e-05 -19.281418 0 Loop time of 9.2171 on 1 procs for 950 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2813828109 -19.2814183218 -19.2814183218 Force two-norm initial, final = 0.0372044 1.54071e-07 Force max component initial, final = 0.0292495 1.39751e-07 Final line search alpha, max atom move = 1 1.39751e-07 Iterations, force evaluations = 950 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9389 | 8.9389 | 8.9389 | 0.0 | 96.98 Neigh | 0.016196 | 0.016196 | 0.016196 | 0.0 | 0.18 Comm | 0.092445 | 0.092445 | 0.092445 | 0.0 | 1.00 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.00 Modify | 0.0013785 | 0.0013785 | 0.0013785 | 0.0 | 0.01 Other | | 0.1679 | | | 1.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563787 -19.278575 -19.278575 3.0148147 -5.5238231 4.9743875 9.5938797 -19.278575 0 1563800 -19.27863 -19.27863 -0.45747012 -0.030461851 -0.71897547 -0.62297303 -19.27863 0 1563900 -19.278643 -19.278643 -0.0058248974 -0.012970831 0.00053417247 -0.0050380332 -19.278643 0 1564000 -19.278643 -19.278643 -0.00095733855 -4.0876845e-05 0.0012188427 -0.0040499815 -19.278643 0 1564100 -19.278643 -19.278643 0.00021787488 0.00058046528 0.00068081744 -0.0006076581 -19.278643 0 1564109 -19.278643 -19.278643 -0.00044164015 -0.00039167544 -0.00050536987 -0.00042787514 -19.278643 0 Loop time of 2.91918 on 1 procs for 322 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2785752855 -19.2786428443 -19.2786428443 Force two-norm initial, final = 0.0516076 3.38488e-06 Force max component initial, final = 0.0403144 2.12358e-06 Final line search alpha, max atom move = 1 2.12358e-06 Iterations, force evaluations = 322 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8193 | 2.8193 | 2.8193 | 0.0 | 96.58 Neigh | 0.013808 | 0.013808 | 0.013808 | 0.0 | 0.47 Comm | 0.040828 | 0.040828 | 0.040828 | 0.0 | 1.40 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.00 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.02 Other | | 0.04465 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564109 -19.271707 -19.271707 8.0460796 -5.6603369 6.1337621 23.664814 -19.271707 0 1564200 -19.272071 -19.272071 0.063526515 0.13435529 0.16348476 -0.1072605 -19.272071 0 1564300 -19.272075 -19.272075 -0.14917926 -0.18758469 -0.12299386 -0.13695923 -19.272075 0 1564400 -19.272076 -19.272076 0.12110867 -0.00013333793 0.066101599 0.29735776 -19.272076 0 1564500 -19.272077 -19.272077 -0.048137255 -0.02566058 -0.077392697 -0.041358486 -19.272077 0 1564600 -19.272077 -19.272077 -0.043241513 -0.067546767 -0.032788622 -0.029389149 -19.272077 0 1564700 -19.272077 -19.272077 -0.017897444 -0.024373678 -0.008573095 -0.020745558 -19.272077 0 1564800 -19.272077 -19.272077 -0.0020403783 -0.001385102 -0.0024315893 -0.0023044436 -19.272077 0 1564900 -19.272077 -19.272077 0.00046370109 -2.1590008e-05 -0.00018465595 0.0015973492 -19.272077 0 1565000 -19.272077 -19.272077 1.7066264e-05 1.8698083e-05 1.9814224e-05 1.2686485e-05 -19.272077 0 1565100 -19.272077 -19.272077 6.8432242e-07 2.795208e-06 4.1246756e-06 -4.8669164e-06 -19.272077 0 1565200 -19.272077 -19.272077 1.1749615e-06 2.0052714e-06 -7.439739e-07 2.2635869e-06 -19.272077 0 1565300 -19.272077 -19.272077 5.2936967e-08 -1.831958e-06 -6.5173442e-07 2.6425034e-06 -19.272077 0 1565314 -19.272077 -19.272077 6.4396164e-08 3.0830121e-07 1.0461749e-07 -2.1973021e-07 -19.272077 0 Loop time of 12.2511 on 1 procs for 1205 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2717072412 -19.2720770815 -19.2720770815 Force two-norm initial, final = 0.107172 2.86258e-09 Force max component initial, final = 0.0994507 1.29615e-09 Final line search alpha, max atom move = 1 1.29615e-09 Iterations, force evaluations = 1205 2407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.919 | 11.919 | 11.919 | 0.0 | 97.29 Neigh | 0.038711 | 0.038711 | 0.038711 | 0.0 | 0.32 Comm | 0.085141 | 0.085141 | 0.085141 | 0.0 | 0.69 Output | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.00 Modify | 0.0016873 | 0.0016873 | 0.0016873 | 0.0 | 0.01 Other | | 0.2063 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565314 -19.262749 -19.262749 10.832571 -6.0297961 6.473597 32.053912 -19.262749 0 1565400 -19.263387 -19.263387 -1.7066069 -1.1210722 -1.8117947 -2.1869538 -19.263387 0 1565500 -19.263399 -19.263399 0.041493283 0.066830169 0.048558341 0.0090913372 -19.263399 0 1565600 -19.263399 -19.263399 0.029248919 -0.019679855 0.0013682325 0.10605838 -19.263399 0 1565700 -19.263399 -19.263399 -0.0037351085 0.00075210536 -0.00658972 -0.0053677109 -19.263399 0 1565794 -19.263399 -19.263399 0.00034307128 0.00016865387 0.00074642327 0.00011413669 -19.263399 0 Loop time of 5.43453 on 1 procs for 480 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2627492956 -19.2633987619 -19.2633987619 Force two-norm initial, final = 0.142125 3.53328e-06 Force max component initial, final = 0.134737 3.13823e-06 Final line search alpha, max atom move = 1 3.13823e-06 Iterations, force evaluations = 480 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1586 | 5.1586 | 5.1586 | 0.0 | 94.92 Neigh | 0.0634 | 0.0634 | 0.0634 | 0.0 | 1.17 Comm | 0.027035 | 0.027035 | 0.027035 | 0.0 | 0.50 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.01 Other | | 0.1847 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565794 -19.270233 -19.270233 -8.228814 -1.617216 0.47996366 -23.54919 -19.270233 0 1565800 -19.270503 -19.270503 -4.1827107 -3.1205238 -3.6397852 -5.7878231 -19.270503 0 1565900 -19.270634 -19.270634 -0.28946101 0.20843941 -0.43300892 -0.64381352 -19.270634 0 1566000 -19.270638 -19.270638 -0.034772497 -0.12012043 0.052556802 -0.036753866 -19.270638 0 1566100 -19.270638 -19.270638 -0.069783843 -0.043275071 -0.074476809 -0.091599648 -19.270638 0 1566200 -19.270638 -19.270638 0.0018129531 0.00053596112 0.0023533814 0.0025495167 -19.270638 0 1566256 -19.270638 -19.270638 0.0018398663 0.0015785858 0.0023348866 0.0016061264 -19.270638 0 Loop time of 4.35843 on 1 procs for 462 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2702331483 -19.2706381315 -19.2706381315 Force two-norm initial, final = 0.101024 1.38745e-05 Force max component initial, final = 0.0990191 9.81459e-06 Final line search alpha, max atom move = 1 9.81459e-06 Iterations, force evaluations = 462 921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1741 | 4.1741 | 4.1741 | 0.0 | 95.77 Neigh | 0.043823 | 0.043823 | 0.043823 | 0.0 | 1.01 Comm | 0.040663 | 0.040663 | 0.040663 | 0.0 | 0.93 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.01 Other | | 0.09912 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 48 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566256 -19.261183 -19.261183 11.130219 -6.3477508 7.2127014 32.525707 -19.261183 0 1566300 -19.261804 -19.261804 0.30914751 0.033474664 0.57746731 0.31650055 -19.261804 0 1566400 -19.261846 -19.261846 0.1228215 0.091267832 0.14281863 0.13437804 -19.261846 0 1566500 -19.261846 -19.261846 0.028958449 0.030628133 -0.0072034806 0.063450693 -19.261846 0 1566600 -19.261846 -19.261846 -0.0030145831 -0.0014666786 0.018766774 -0.026343845 -19.261846 0 1566700 -19.261846 -19.261846 0.001195786 0.0045673424 -0.0011375727 0.00015758826 -19.261846 0 1566800 -19.261846 -19.261846 0.0067426941 0.0049216415 0.0040545616 0.011251879 -19.261846 0 1566900 -19.261846 -19.261846 0.00054429499 0.00057602649 0.0010744769 -1.761846e-05 -19.261846 0 1566907 -19.261846 -19.261846 0.00020520576 -0.00030099326 1.3151785e-05 0.00090345877 -19.261846 0 Loop time of 5.96803 on 1 procs for 651 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2611826872 -19.2618461822 -19.2618461822 Force two-norm initial, final = 0.144928 4.68482e-06 Force max component initial, final = 0.136727 3.79759e-06 Final line search alpha, max atom move = 1 3.79759e-06 Iterations, force evaluations = 651 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7018 | 5.7018 | 5.7018 | 0.0 | 95.54 Neigh | 0.054643 | 0.054643 | 0.054643 | 0.0 | 0.92 Comm | 0.054215 | 0.054215 | 0.054215 | 0.0 | 0.91 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.01 Other | | 0.1563 | | | 2.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566907 -19.252503 -19.252503 11.352095 -5.505149 6.4421299 33.119305 -19.252503 0 1567000 -19.253158 -19.253158 -1.165739 0.6712153 -2.3835217 -1.7849106 -19.253158 0 1567100 -19.253164 -19.253164 0.01608452 0.018382641 -0.0071000348 0.036970954 -19.253164 0 1567200 -19.253164 -19.253164 0.054436774 0.082920867 0.042464613 0.037924841 -19.253164 0 1567283 -19.253164 -19.253164 0.00022021928 0.0011259637 -0.00010922341 -0.00035608244 -19.253164 0 Loop time of 4.03311 on 1 procs for 376 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2525028428 -19.2531637764 -19.2531637764 Force two-norm initial, final = 0.146067 7.0719e-06 Force max component initial, final = 0.139267 4.73683e-06 Final line search alpha, max atom move = 1 4.73683e-06 Iterations, force evaluations = 376 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8614 | 3.8614 | 3.8614 | 0.0 | 95.74 Neigh | 0.065411 | 0.065411 | 0.065411 | 0.0 | 1.62 Comm | 0.020388 | 0.020388 | 0.020388 | 0.0 | 0.51 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.00 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.01 Other | | 0.08535 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567283 -19.244787 -19.244787 10.126346 -4.775019 5.490061 29.663997 -19.244787 0 1567300 -19.245244 -19.245244 3.7626179 5.2905735 1.2919466 4.7053336 -19.245244 0 1567400 -19.245312 -19.245312 -0.17116049 -0.67794092 1.08406 -0.91960054 -19.245312 0 1567500 -19.245324 -19.245324 -0.094833988 0.33854738 -0.20892428 -0.41412507 -19.245324 0 1567600 -19.245326 -19.245326 -0.1592402 -0.29613934 -0.26691181 0.085330544 -19.245326 0 1567700 -19.245327 -19.245327 -0.026635823 0.03731183 -0.037424515 -0.079794785 -19.245327 0 1567800 -19.245327 -19.245327 -0.026567403 -0.016782757 -0.03371838 -0.029201074 -19.245327 0 1567900 -19.245327 -19.245327 -0.013359192 -0.0015822903 -0.034079374 -0.004415912 -19.245327 0 1568000 -19.245327 -19.245327 0.0019696788 0.0090636766 0.012344953 -0.015499593 -19.245327 0 1568071 -19.245327 -19.245327 9.4711066e-06 -0.00014394995 -0.00035699505 0.00052935832 -19.245327 0 Loop time of 6.37404 on 1 procs for 788 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2447874835 -19.2453265717 -19.2453265717 Force two-norm initial, final = 0.130578 2.79675e-06 Force max component initial, final = 0.124779 2.22663e-06 Final line search alpha, max atom move = 1 2.22663e-06 Iterations, force evaluations = 788 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1563 | 6.1563 | 6.1563 | 0.0 | 96.58 Neigh | 0.043987 | 0.043987 | 0.043987 | 0.0 | 0.69 Comm | 0.039006 | 0.039006 | 0.039006 | 0.0 | 0.61 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0011477 | 0.0011477 | 0.0011477 | 0.0 | 0.02 Other | | 0.1334 | | | 2.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568071 -19.238365 -19.238365 8.5475241 -3.8109615 4.4065697 25.046964 -19.238365 0 1568100 -19.238709 -19.238709 -0.37541559 0.21724097 -0.52045451 -0.82303323 -19.238709 0 1568200 -19.238742 -19.238742 0.29676613 0.79317803 0.73679928 -0.63967891 -19.238742 0 1568300 -19.238746 -19.238746 0.24044208 0.15449315 0.35723804 0.20959506 -19.238746 0 1568400 -19.238747 -19.238747 0.16886122 0.29174324 0.044872896 0.16996754 -19.238747 0 1568500 -19.238749 -19.238749 0.0075443222 -0.0021607888 0.042796833 -0.018003077 -19.238749 0 1568600 -19.238749 -19.238749 0.016072612 0.010295174 0.050761675 -0.012839012 -19.238749 0 1568700 -19.238749 -19.238749 0.0024760535 0.0042931719 0.0076301325 -0.004495144 -19.238749 0 1568800 -19.238749 -19.238749 -1.0224754e-05 -0.00031589244 -0.00016594389 0.00045116207 -19.238749 0 1568900 -19.238749 -19.238749 8.993411e-05 0.0001658153 0.0002403622 -0.00013637517 -19.238749 0 1568972 -19.238749 -19.238749 5.1013965e-06 1.0536924e-05 -2.3476444e-07 5.0020301e-06 -19.238749 0 Loop time of 7.41041 on 1 procs for 901 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2383645359 -19.2387486343 -19.2387486343 Force two-norm initial, final = 0.109947 1.0778e-07 Force max component initial, final = 0.105391 4.4351e-08 Final line search alpha, max atom move = 1 4.4351e-08 Iterations, force evaluations = 901 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1751 | 7.1751 | 7.1751 | 0.0 | 96.83 Neigh | 0.027596 | 0.027596 | 0.027596 | 0.0 | 0.37 Comm | 0.058116 | 0.058116 | 0.058116 | 0.0 | 0.78 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0012119 | 0.0012119 | 0.0012119 | 0.0 | 0.02 Other | | 0.1481 | | | 2.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568972 -19.233401 -19.233401 6.678168 -2.9260785 3.3715866 19.588996 -19.233401 0 1569000 -19.23361 -19.23361 -0.091339456 -0.38979863 0.17050449 -0.054724222 -19.23361 0 1569100 -19.233635 -19.233635 -0.027331979 -0.0014477616 -0.044504026 -0.03604415 -19.233635 0 1569200 -19.233636 -19.233636 -0.0041871889 0.0070060561 -0.004641172 -0.014926451 -19.233636 0 1569300 -19.233636 -19.233636 -0.0028107452 0.023960234 0.034672719 -0.067065189 -19.233636 0 1569400 -19.233636 -19.233636 -0.0044005768 0.0050128974 -0.013777476 -0.0044371519 -19.233636 0 1569500 -19.233636 -19.233636 -0.00055961971 -0.0034053844 0.0022535026 -0.00052697734 -19.233636 0 1569600 -19.233636 -19.233636 0.00057746673 0.0010440909 0.00011192916 0.00057638016 -19.233636 0 1569700 -19.233636 -19.233636 -8.1575734e-05 -0.0001184998 -6.8302448e-05 -5.7924953e-05 -19.233636 0 1569800 -19.233636 -19.233636 -1.4738404e-05 -1.1499084e-05 -1.7920418e-05 -1.479571e-05 -19.233636 0 1569900 -19.233636 -19.233636 -4.1874031e-08 6.1410841e-08 -6.1484931e-08 -1.25548e-07 -19.233636 0 1570000 -19.233636 -19.233636 -1.0813513e-08 -7.5826241e-08 1.8014667e-07 -1.3676097e-07 -19.233636 0 1570033 -19.233636 -19.233636 -1.1486158e-09 -1.1629791e-09 -1.1960763e-09 -1.086792e-09 -19.233636 0 Loop time of 9.65467 on 1 procs for 1061 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.233401206 -19.2336357772 -19.2336357772 Force two-norm initial, final = 0.0858912 1.77012e-11 Force max component initial, final = 0.0824475 5.03509e-12 Final line search alpha, max atom move = 0.5 2.51754e-12 Iterations, force evaluations = 1061 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2727 | 9.2727 | 9.2727 | 0.0 | 96.04 Neigh | 0.056969 | 0.056969 | 0.056969 | 0.0 | 0.59 Comm | 0.076822 | 0.076822 | 0.076822 | 0.0 | 0.80 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0014861 | 0.0014861 | 0.0014861 | 0.0 | 0.02 Other | | 0.2464 | | | 2.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570033 -19.229971 -19.229971 4.2373926 -2.3141984 2.1152901 12.911086 -19.229971 0 1570100 -19.230081 -19.230081 0.04504492 0.12387718 -0.58768348 0.59894106 -19.230081 0 1570200 -19.230083 -19.230083 0.01732729 -0.010425578 0.019157597 0.043249851 -19.230083 0 1570300 -19.230083 -19.230083 0.00063179697 0.06731981 -0.027036852 -0.038387567 -19.230083 0 1570400 -19.230083 -19.230083 0.00033362439 -0.001883251 -0.0034389788 0.006323103 -19.230083 0 1570500 -19.230083 -19.230083 0.00069604486 0.0010549766 6.1954696e-05 0.00097120332 -19.230083 0 1570600 -19.230083 -19.230083 0.00019277516 -0.0013760037 -1.2443039e-05 0.0019667722 -19.230083 0 1570700 -19.230083 -19.230083 0.0012026797 0.001131194 0.0013209441 0.001155901 -19.230083 0 1570739 -19.230083 -19.230083 5.4340488e-10 3.7629731e-06 -4.6469501e-06 8.8560721e-07 -19.230083 0 Loop time of 6.35419 on 1 procs for 706 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.22997133 -19.2300829749 -19.2300829749 Force two-norm initial, final = 0.0568772 4.51847e-07 Force max component initial, final = 0.0543527 1.14263e-07 Final line search alpha, max atom move = 0.5 5.71315e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1455 | 6.1455 | 6.1455 | 0.0 | 96.72 Neigh | 0.010724 | 0.010724 | 0.010724 | 0.0 | 0.17 Comm | 0.09213 | 0.09213 | 0.09213 | 0.0 | 1.45 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0010626 | 0.0010626 | 0.0010626 | 0.0 | 0.02 Other | | 0.1045 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570739 -19.228104 -19.228104 2.3270574 -1.1351375 1.1288994 6.9874103 -19.228104 0 1570800 -19.228137 -19.228137 -0.10976541 -0.079143544 -0.22878692 -0.021365762 -19.228137 0 1570900 -19.228138 -19.228138 -0.00014899108 -0.0014272366 -0.0002391435 0.0012194068 -19.228138 0 1571000 -19.228138 -19.228138 1.2166664e-05 -1.70783e-05 0.00014428187 -9.0703579e-05 -19.228138 0 1571094 -19.228138 -19.228138 1.2648451e-08 2.3861621e-06 -4.2073068e-06 1.85909e-06 -19.228138 0 Loop time of 3.76706 on 1 procs for 355 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2281044509 -19.2281379182 -19.2281379182 Force two-norm initial, final = 0.0307047 2.13222e-07 Force max component initial, final = 0.0294198 5.1559e-08 Final line search alpha, max atom move = 0.5 2.57795e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6405 | 3.6405 | 3.6405 | 0.0 | 96.64 Neigh | 0.021661 | 0.021661 | 0.021661 | 0.0 | 0.58 Comm | 0.035366 | 0.035366 | 0.035366 | 0.0 | 0.94 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.02 Other | | 0.06882 | | | 1.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571094 -19.227795 -19.227795 0.40700791 -0.30557539 0.21040149 1.3161976 -19.227795 0 1571100 -19.227796 -19.227796 0.13492003 0.25765046 0.21556218 -0.068452562 -19.227796 0 1571200 -19.227796 -19.227796 0.006357172 -0.013623635 0.0262412 0.0064539503 -19.227796 0 1571300 -19.227796 -19.227796 7.9114391e-05 0.00020259452 -6.2608388e-05 9.7357047e-05 -19.227796 0 1571400 -19.227796 -19.227796 0.0003316657 -0.00031795978 0.00064284975 0.00067010712 -19.227796 0 1571500 -19.227796 -19.227796 5.7310814e-05 6.8237967e-05 5.8583207e-05 4.5111268e-05 -19.227796 0 1571600 -19.227796 -19.227796 -9.8768898e-06 -7.2339944e-06 -9.1909125e-06 -1.3205763e-05 -19.227796 0 1571700 -19.227796 -19.227796 6.1102438e-10 -7.6830067e-10 2.421086e-09 1.8028785e-10 -19.227796 0 1571800 -19.227796 -19.227796 2.2416449e-12 -3.1486674e-11 -4.1764382e-11 7.9975991e-11 -19.227796 0 1571802 -19.227796 -19.227796 6.3371506e-10 1.3993005e-09 4.940525e-10 7.7921291e-12 -19.227796 0 Loop time of 6.67924 on 1 procs for 708 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2277949442 -19.22779608 -19.22779608 Force two-norm initial, final = 0.00584813 6.28148e-12 Force max component initial, final = 0.00554215 5.89218e-12 Final line search alpha, max atom move = 1 5.89218e-12 Iterations, force evaluations = 708 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4771 | 6.4771 | 6.4771 | 0.0 | 96.97 Neigh | 0.001719 | 0.001719 | 0.001719 | 0.0 | 0.03 Comm | 0.052066 | 0.052066 | 0.052066 | 0.0 | 0.78 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.001148 | 0.001148 | 0.001148 | 0.0 | 0.02 Other | | 0.1469 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571802 -19.229044 -19.229044 -1.5419404 0.67838552 -0.75283229 -4.5513743 -19.229044 0 1571900 -19.229058 -19.229058 0.043118676 0.071987477 0.037440084 0.019928467 -19.229058 0 1572000 -19.229058 -19.229058 -0.0002791025 -0.0010902204 0.00074685086 -0.00049393795 -19.229058 0 1572100 -19.229058 -19.229058 0.001559503 0.0027580916 0.00040925421 0.001511163 -19.229058 0 1572200 -19.229058 -19.229058 0.00024647521 0.00023958448 0.00027079299 0.00022904816 -19.229058 0 1572300 -19.229058 -19.229058 -1.7596061e-05 -3.734458e-05 -1.4100828e-05 -1.3427742e-06 -19.229058 0 1572400 -19.229058 -19.229058 7.3714582e-09 2.1006612e-08 4.5958814e-08 -4.4851051e-08 -19.229058 0 1572500 -19.229058 -19.229058 1.9365272e-09 1.1411951e-09 2.484492e-09 2.1838945e-09 -19.229058 0 1572524 -19.229058 -19.229058 3.2919108e-09 3.2888138e-09 4.5744598e-09 2.0124588e-09 -19.229058 0 Loop time of 6.858 on 1 procs for 722 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2290442358 -19.2290578941 -19.2290578941 Force two-norm initial, final = 0.0199438 2.60782e-11 Force max component initial, final = 0.0191649 1.92612e-11 Final line search alpha, max atom move = 1 1.92612e-11 Iterations, force evaluations = 722 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6249 | 6.6249 | 6.6249 | 0.0 | 96.60 Neigh | 0.0062041 | 0.0062041 | 0.0062041 | 0.0 | 0.09 Comm | 0.05922 | 0.05922 | 0.05922 | 0.0 | 0.86 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0012977 | 0.0012977 | 0.0012977 | 0.0 | 0.02 Other | | 0.1661 | | | 2.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572524 -19.231858 -19.231858 -3.2420316 1.8601995 -1.5934476 -9.9928468 -19.231858 0 1572600 -19.231926 -19.231926 -0.12350763 -0.23425186 -0.18004069 0.043769657 -19.231926 0 1572700 -19.231927 -19.231927 -0.00074750778 -0.0046304847 0.0063992154 -0.004011254 -19.231927 0 1572800 -19.231927 -19.231927 0.0056183604 0.0090670058 0.010576799 -0.0027887231 -19.231927 0 1572900 -19.231927 -19.231927 0.00026963987 -0.0021201582 -0.0026899634 0.0056190412 -19.231927 0 1573000 -19.231927 -19.231927 -6.9496197e-05 0.0006016784 -0.00079817583 -1.1991167e-05 -19.231927 0 1573100 -19.231927 -19.231927 -2.5079049e-05 0.00011352004 1.4035996e-05 -0.00020279318 -19.231927 0 1573200 -19.231927 -19.231927 2.4356217e-06 -6.390508e-06 5.9085054e-05 -4.538768e-05 -19.231927 0 1573235 -19.231927 -19.231927 -3.844953e-08 -2.6825822e-05 2.8305349e-06 2.3879938e-05 -19.231927 0 Loop time of 6.45945 on 1 procs for 711 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2318577224 -19.2319268426 -19.2319268426 Force two-norm initial, final = 0.0440221 2.4158e-07 Force max component initial, final = 0.0420755 1.12936e-07 Final line search alpha, max atom move = 0.5 5.64681e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2136 | 6.2136 | 6.2136 | 0.0 | 96.19 Neigh | 0.014563 | 0.014563 | 0.014563 | 0.0 | 0.23 Comm | 0.073471 | 0.073471 | 0.073471 | 0.0 | 1.14 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.00 Modify | 0.0011408 | 0.0011408 | 0.0011408 | 0.0 | 0.02 Other | | 0.1565 | | | 2.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573235 -19.23621 -19.23621 -5.1797106 2.3319 -2.355608 -15.515424 -19.23621 0 1573300 -19.236371 -19.236371 -0.31238408 -0.64140391 -0.409115 0.11336668 -19.236371 0 1573400 -19.236376 -19.236376 0.022291192 0.026280572 0.025973463 0.01461954 -19.236376 0 1573500 -19.236376 -19.236376 0.0041806974 0.0079756596 0.004962433 -0.00039600052 -19.236376 0 1573600 -19.236376 -19.236376 -5.0788857e-05 0.00012990128 0.0004430307 -0.00072529855 -19.236376 0 1573700 -19.236376 -19.236376 0.00013311573 7.239677e-05 0.00013027798 0.00019667243 -19.236376 0 1573800 -19.236376 -19.236376 -3.8325265e-05 -7.7202943e-05 -4.6253031e-05 8.4801781e-06 -19.236376 0 1573900 -19.236376 -19.236376 -1.4635172e-06 9.6911158e-07 5.8262353e-06 -1.1185898e-05 -19.236376 0 1573941 -19.236376 -19.236376 7.7531144e-10 -6.8289615e-09 1.0746446e-08 -1.5915501e-09 -19.236376 0 Loop time of 8.49286 on 1 procs for 706 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2362102411 -19.2363758364 -19.2363758364 Force two-norm initial, final = 0.0678656 1.61734e-09 Force max component initial, final = 0.0653211 3.44025e-10 Final line search alpha, max atom move = 0.5 1.72012e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2372 | 8.2372 | 8.2372 | 0.0 | 96.99 Neigh | 0.022374 | 0.022374 | 0.022374 | 0.0 | 0.26 Comm | 0.071582 | 0.071582 | 0.071582 | 0.0 | 0.84 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0012186 | 0.0012186 | 0.0012186 | 0.0 | 0.01 Other | | 0.1603 | | | 1.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573941 -19.24205 -19.24205 -6.8987315 3.2145156 -3.3588649 -20.551845 -19.24205 0 1574000 -19.242334 -19.242334 0.31950422 0.17767069 0.53039432 0.25044766 -19.242334 0 1574100 -19.242341 -19.242341 0.39339655 0.59728013 0.18622189 0.39668762 -19.242341 0 1574200 -19.242342 -19.242342 0.080658582 0.22125769 0.055646791 -0.034928734 -19.242342 0 1574300 -19.242343 -19.242343 0.00034874282 0.011430356 0.0055283172 -0.015912444 -19.242343 0 1574400 -19.242343 -19.242343 -0.11030223 -0.059553656 -0.16117624 -0.11017681 -19.242343 0 1574500 -19.242343 -19.242343 -0.015106693 0.048058173 -0.041325144 -0.05205311 -19.242343 0 1574600 -19.242343 -19.242343 -0.0022639925 -0.012072662 0.002695952 0.0025847331 -19.242343 0 1574700 -19.242343 -19.242343 -0.00051203639 -0.00075051933 -0.00053880059 -0.00024678925 -19.242343 0 1574784 -19.242343 -19.242343 -0.00076817017 -0.00033559951 -0.00060006354 -0.0013688474 -19.242343 0 Loop time of 7.79164 on 1 procs for 843 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2420500535 -19.2423434205 -19.2423434205 Force two-norm initial, final = 0.0901036 6.45661e-06 Force max component initial, final = 0.0865089 5.76202e-06 Final line search alpha, max atom move = 1 5.76202e-06 Iterations, force evaluations = 843 1685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4687 | 7.4687 | 7.4687 | 0.0 | 95.86 Neigh | 0.047601 | 0.047601 | 0.047601 | 0.0 | 0.61 Comm | 0.059438 | 0.059438 | 0.059438 | 0.0 | 0.76 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0013373 | 0.0013373 | 0.0013373 | 0.0 | 0.02 Other | | 0.2143 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574784 -19.249241 -19.249241 -8.4553054 3.8314276 -4.3974633 -24.799881 -19.249241 0 1574800 -19.249605 -19.249605 -7.2615681 -9.2137997 -4.5200762 -8.0508285 -19.249605 0 1574900 -19.249675 -19.249675 -0.037806586 -0.03177233 -0.044093552 -0.037553874 -19.249675 0 1575000 -19.249676 -19.249676 -0.0015126714 0.013863951 -0.032341115 0.013939149 -19.249676 0 1575100 -19.249676 -19.249676 0.036239678 0.06706994 0.015740147 0.025908946 -19.249676 0 1575200 -19.249676 -19.249676 2.1764807e-06 -0.0098027054 -0.0026448088 0.012454044 -19.249676 0 1575300 -19.249676 -19.249676 0.00015885123 0.00063609285 -0.00088702927 0.00072749011 -19.249676 0 1575400 -19.249676 -19.249676 0.00018500874 0.0011718423 -0.00015181832 -0.00046499775 -19.249676 0 1575500 -19.249676 -19.249676 5.2139088e-05 4.8287845e-05 7.0761225e-05 3.7368195e-05 -19.249676 0 1575600 -19.249676 -19.249676 1.3136663e-05 2.2922001e-05 -6.7961434e-06 2.328413e-05 -19.249676 0 1575700 -19.249676 -19.249676 4.4158059e-07 -1.6989278e-06 2.1674781e-06 8.5619151e-07 -19.249676 0 1575800 -19.249676 -19.249676 1.1302204e-09 -2.6275584e-10 5.6612273e-09 -2.0078102e-09 -19.249676 0 1575840 -19.249676 -19.249676 1.0134016e-08 9.323851e-09 9.4483829e-09 1.1629814e-08 -19.249676 0 Loop time of 10.0951 on 1 procs for 1056 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2492406977 -19.2496764239 -19.2496764239 Force two-norm initial, final = 0.108927 7.69669e-11 Force max component initial, final = 0.104365 4.8943e-11 Final line search alpha, max atom move = 1 4.8943e-11 Iterations, force evaluations = 1056 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7304 | 9.7304 | 9.7304 | 0.0 | 96.39 Neigh | 0.035468 | 0.035468 | 0.035468 | 0.0 | 0.35 Comm | 0.1074 | 0.1074 | 0.1074 | 0.0 | 1.06 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.00 Modify | 0.014015 | 0.014015 | 0.014015 | 0.0 | 0.14 Other | | 0.2075 | | | 2.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43538 ave 43538 max 43538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43538 Ave neighs/atom = 375.328 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575840 -19.257509 -19.257509 -9.4697189 4.6179672 -5.2222884 -27.804836 -19.257509 0 1575900 -19.258047 -19.258047 1.8892568 1.3497466 4.5326047 -0.2145809 -19.258047 0 1576000 -19.258069 -19.258069 0.2999362 0.51318719 0.3650123 0.0216091 -19.258069 0 1576100 -19.258069 -19.258069 0.013673874 -0.0019640031 0.011767886 0.03121774 -19.258069 0 1576200 -19.258069 -19.258069 0.00084150179 0.0015978095 0.0053060271 -0.0043793313 -19.258069 0 1576300 -19.258069 -19.258069 0.00054551761 -0.0089585907 0.0019375422 0.0086576013 -19.258069 0 1576400 -19.258069 -19.258069 0.0013783189 0.0015618256 0.004373885 -0.0018007539 -19.258069 0 1576500 -19.258069 -19.258069 1.5236065e-05 9.8385451e-05 0.0001334047 -0.00018608195 -19.258069 0 1576546 -19.258069 -19.258069 -1.0638242e-07 -2.71516e-07 1.4957723e-06 -1.5434036e-06 -19.258069 0 Loop time of 9.84649 on 1 procs for 706 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2575086612 -19.2580693431 -19.2580693431 Force two-norm initial, final = 0.122545 6.35453e-07 Force max component initial, final = 0.116976 1.24827e-07 Final line search alpha, max atom move = 0.5 6.24134e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3343 | 9.3343 | 9.3343 | 0.0 | 94.80 Neigh | 0.11109 | 0.11109 | 0.11109 | 0.0 | 1.13 Comm | 0.10569 | 0.10569 | 0.10569 | 0.0 | 1.07 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.0012996 | 0.0012996 | 0.0012996 | 0.0 | 0.01 Other | | 0.2939 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43530 ave 43530 max 43530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43530 Ave neighs/atom = 375.259 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576546 -19.26634 -19.26634 -9.9921216 5.2363826 -5.9186053 -29.294142 -19.26634 0 1576600 -19.266929 -19.266929 -0.28117427 -0.96293098 -0.15694815 0.27635631 -19.266929 0 1576700 -19.26696 -19.26696 0.00044973357 -0.034719477 0.021121176 0.014947502 -19.26696 0 1576800 -19.266961 -19.266961 0.027197286 0.055373004 0.003145263 0.023073591 -19.266961 0 1576900 -19.266961 -19.266961 -0.099340547 -0.088067312 -0.095025467 -0.11492886 -19.266961 0 1577000 -19.266961 -19.266961 7.851847e-06 -0.0014388336 -0.00081324132 0.0022756305 -19.266961 0 1577057 -19.266961 -19.266961 -0.00029910782 -0.00055316296 -0.00097156545 0.00062740497 -19.266961 0 Loop time of 7.41115 on 1 procs for 511 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2663401804 -19.2669613205 -19.2669613205 Force two-norm initial, final = 0.129637 5.39586e-06 Force max component initial, final = 0.123202 4.08504e-06 Final line search alpha, max atom move = 1 4.08504e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1155 | 7.1155 | 7.1155 | 0.0 | 96.01 Neigh | 0.089676 | 0.089676 | 0.089676 | 0.0 | 1.21 Comm | 0.06512 | 0.06512 | 0.06512 | 0.0 | 0.88 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.01 Other | | 0.1397 | | | 1.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43546 ave 43546 max 43546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43546 Ave neighs/atom = 375.397 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577057 -19.274797 -19.274797 -9.3590222 5.7716874 -6.6270352 -27.221719 -19.274797 0 1577100 -19.275314 -19.275314 -3.0283321 -3.9616878 -0.27727591 -4.8460326 -19.275314 0 1577200 -19.275345 -19.275345 -0.19114028 -0.043494835 -0.49620276 -0.033723259 -19.275345 0 1577300 -19.275347 -19.275347 -0.065739904 0.12149709 -0.14389359 -0.17482321 -19.275347 0 1577400 -19.275347 -19.275347 0.01292115 0.007216075 0.038624654 -0.0070772802 -19.275347 0 1577500 -19.275347 -19.275347 -0.0049023845 -0.0041381623 -0.0024182946 -0.0081506965 -19.275347 0 1577600 -19.275347 -19.275347 7.7983003e-05 -9.2778801e-05 5.1533278e-05 0.00027519453 -19.275347 0 1577700 -19.275347 -19.275347 0.0001534315 0.001132858 -0.0017196353 0.0010470718 -19.275347 0 1577766 -19.275347 -19.275347 1.3138668e-07 6.7681373e-06 -4.873825e-06 -1.5001522e-06 -19.275347 0 Loop time of 7.33561 on 1 procs for 709 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2747969571 -19.2753470099 -19.2753470099 Force two-norm initial, final = 0.122187 1.32104e-07 Force max component initial, final = 0.114447 2.84414e-08 Final line search alpha, max atom move = 0.5 1.42207e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0421 | 7.0421 | 7.0421 | 0.0 | 96.00 Neigh | 0.05673 | 0.05673 | 0.05673 | 0.0 | 0.77 Comm | 0.079949 | 0.079949 | 0.079949 | 0.0 | 1.09 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.00 Modify | 0.0013855 | 0.0013855 | 0.0013855 | 0.0 | 0.02 Other | | 0.1552 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43586 ave 43586 max 43586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43586 Ave neighs/atom = 375.741 Neighbor list builds = 41 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577766 -19.281455 -19.281455 -7.2892804 5.979534 -6.5627493 -21.284626 -19.281455 0 1577800 -19.28176 -19.28176 -3.969115 -5.7998275 -3.0934734 -3.0140442 -19.28176 0 1577900 -19.281781 -19.281781 -0.12188499 0.076752125 -0.19453185 -0.24787525 -19.281781 0 1578000 -19.281782 -19.281782 -0.14803137 -0.23240541 -0.12586396 -0.085824748 -19.281782 0 1578100 -19.281783 -19.281783 -0.27851907 -0.41245801 -0.41459959 -0.0084996018 -19.281783 0 1578200 -19.281787 -19.281787 0.012848751 0.011414954 0.012375278 0.01475602 -19.281787 0 1578300 -19.281787 -19.281787 0.0042002039 0.0044943796 -0.0022981847 0.010404417 -19.281787 0 1578400 -19.281787 -19.281787 -8.2305571e-05 -0.0003416013 -0.0007257414 0.00082042599 -19.281787 0 1578500 -19.281787 -19.281787 -5.7048447e-05 -8.0349832e-05 -0.00011411555 2.3320043e-05 -19.281787 0 1578600 -19.281787 -19.281787 3.3493753e-05 -3.6675779e-05 0.00013058593 6.5711113e-06 -19.281787 0 1578700 -19.281787 -19.281787 -1.4001844e-08 7.0153466e-08 -3.8675197e-08 -7.3483801e-08 -19.281787 0 1578800 -19.281787 -19.281787 2.7033692e-09 6.4270989e-09 -1.5410322e-08 1.7093331e-08 -19.281787 0 1578822 -19.281787 -19.281787 2.3550557e-09 2.2292967e-09 2.1938918e-09 2.6419786e-09 -19.281787 0 Loop time of 8.96944 on 1 procs for 1056 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2814545754 -19.2817866944 -19.2817866944 Force two-norm initial, final = 0.0983837 1.73827e-11 Force max component initial, final = 0.0894589 1.11049e-11 Final line search alpha, max atom move = 1 1.11049e-11 Iterations, force evaluations = 1056 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6274 | 8.6274 | 8.6274 | 0.0 | 96.19 Neigh | 0.046784 | 0.046784 | 0.046784 | 0.0 | 0.52 Comm | 0.072844 | 0.072844 | 0.072844 | 0.0 | 0.81 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.0016584 | 0.0016584 | 0.0016584 | 0.0 | 0.02 Other | | 0.2205 | | | 2.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43608 ave 43608 max 43608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43608 Ave neighs/atom = 375.931 Neighbor list builds = 40 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578822 -19.284522 -19.284522 -3.0919208 6.1863612 -5.9887018 -9.4734219 -19.284522 0 1578900 -19.284588 -19.284588 -0.10032673 -0.29164679 0.058682795 -0.068016204 -19.284588 0 1579000 -19.284591 -19.284591 -0.0022022752 -0.016885522 0.047161939 -0.036883243 -19.284591 0 1579100 -19.284592 -19.284592 -0.0086759856 -0.093316415 0.13028342 -0.062994966 -19.284592 0 1579200 -19.284592 -19.284592 0.0027028363 0.048207858 -0.022712137 -0.017387212 -19.284592 0 1579300 -19.284592 -19.284592 -0.011000339 -0.0077817958 -0.014862149 -0.010357072 -19.284592 0 1579376 -19.284592 -19.284592 -9.9660221e-05 -0.00032255711 -0.00051229138 0.00053586783 -19.284592 0 Loop time of 4.80816 on 1 procs for 554 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.284522224 -19.2845916488 -19.2845916488 Force two-norm initial, final = 0.0543387 3.41029e-06 Force max component initial, final = 0.0398075 2.25181e-06 Final line search alpha, max atom move = 1 2.25181e-06 Iterations, force evaluations = 554 1107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5975 | 4.5975 | 4.5975 | 0.0 | 95.62 Neigh | 0.053792 | 0.053792 | 0.053792 | 0.0 | 1.12 Comm | 0.054351 | 0.054351 | 0.054351 | 0.0 | 1.13 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.02 Other | | 0.1016 | | | 2.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43496 ave 43496 max 43496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43496 Ave neighs/atom = 374.966 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579376 -19.282477 -19.282477 2.567688 5.7429734 -4.7593497 6.7194402 -19.282477 0 1579400 -19.282507 -19.282507 -1.0335891 -1.8621511 -1.1803573 -0.058258862 -19.282507 0 1579500 -19.28251 -19.28251 -0.047457293 -0.038357399 -0.06291272 -0.041101759 -19.28251 0 1579600 -19.282511 -19.282511 0.0047010247 0.0054523159 0.018079791 -0.009429033 -19.282511 0 1579700 -19.282511 -19.282511 -0.0029006954 -0.0021521753 -0.0044413874 -0.0021085233 -19.282511 0 1579741 -19.282511 -19.282511 1.8015655e-05 5.2132121e-05 -4.9722142e-06 6.8870576e-06 -19.282511 0 Loop time of 3.75607 on 1 procs for 365 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2824773811 -19.2825105055 -19.2825105055 Force two-norm initial, final = 0.0425312 8.03544e-07 Force max component initial, final = 0.0282326 2.33843e-07 Final line search alpha, max atom move = 0.5 1.16922e-07 Iterations, force evaluations = 365 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6586 | 3.6586 | 3.6586 | 0.0 | 97.41 Neigh | 0.020661 | 0.020661 | 0.020661 | 0.0 | 0.55 Comm | 0.020141 | 0.020141 | 0.020141 | 0.0 | 0.54 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.00 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.02 Other | | 0.05591 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43496 ave 43496 max 43496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43496 Ave neighs/atom = 374.966 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579741 -19.275094 -19.275094 8.7695189 4.7530074 -3.1619826 24.717532 -19.275094 0 1579800 -19.275481 -19.275481 0.14546438 -0.31554108 1.4942078 -0.74227359 -19.275481 0 1579900 -19.275493 -19.275493 0.055375601 -0.031685057 0.076342924 0.12146893 -19.275493 0 1580000 -19.275493 -19.275493 0.016054301 0.024561671 0.010519652 0.01308158 -19.275493 0 1580096 -19.275493 -19.275493 -1.2033561e-06 1.7540318e-06 -2.4957011e-06 -2.868399e-06 -19.275493 0 Loop time of 2.6598 on 1 procs for 355 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2750935496 -19.2754926975 -19.2754926975 Force two-norm initial, final = 0.108447 4.81089e-07 Force max component initial, final = 0.103861 1.02994e-07 Final line search alpha, max atom move = 0.5 5.1497e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5127 | 2.5127 | 2.5127 | 0.0 | 94.47 Neigh | 0.054881 | 0.054881 | 0.054881 | 0.0 | 2.06 Comm | 0.040434 | 0.040434 | 0.040434 | 0.0 | 1.52 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.02 Other | | 0.05116 | | | 1.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580096 -19.26375 -19.26375 13.806146 3.0310727 -1.391056 39.778423 -19.26375 0 1580100 -19.263859 -19.263859 -15.838368 -27.905845 -29.186104 9.5768464 -19.263859 0 1580200 -19.264719 -19.264719 -0.42344304 -0.016335111 -0.6313962 -0.62259782 -19.264719 0 1580300 -19.264736 -19.264736 0.11574345 0.021386451 0.072987892 0.252856 -19.264736 0 1580400 -19.264737 -19.264737 0.22722061 0.1447431 0.33515118 0.20176756 -19.264737 0 1580500 -19.264737 -19.264737 -0.0040924578 -0.011372766 -0.0030962033 0.0021915956 -19.264737 0 1580600 -19.264737 -19.264737 0.0018127577 0.0014210023 0.0018804497 0.002136821 -19.264737 0 1580700 -19.264737 -19.264737 -1.1991186e-05 6.8573888e-05 -2.2234349e-05 -8.2313098e-05 -19.264737 0 1580800 -19.264737 -19.264737 1.042093e-06 -4.6487601e-05 1.1836281e-06 4.8430252e-05 -19.264737 0 1580808 -19.264737 -19.264737 -8.1782382e-07 -7.9480109e-07 -8.2345521e-07 -8.3521514e-07 -19.264737 0 Loop time of 6.49824 on 1 procs for 712 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2637503705 -19.2647372125 -19.2647372125 Force two-norm initial, final = 0.170801 8.56717e-08 Force max component initial, final = 0.167188 1.64295e-08 Final line search alpha, max atom move = 0.5 8.21473e-09 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2416 | 6.2416 | 6.2416 | 0.0 | 96.05 Neigh | 0.062097 | 0.062097 | 0.062097 | 0.0 | 0.96 Comm | 0.08848 | 0.08848 | 0.08848 | 0.0 | 1.36 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.00 Modify | 0.0011926 | 0.0011926 | 0.0011926 | 0.0 | 0.02 Other | | 0.1046 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43506 ave 43506 max 43506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43506 Ave neighs/atom = 375.052 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580808 -19.250553 -19.250553 16.702824 1.0830873 -0.072224653 49.097609 -19.250553 0 1580900 -19.251967 -19.251967 0.17811433 0.0778218 0.18879689 0.26772429 -19.251967 0 1581000 -19.251992 -19.251992 -0.10576523 -0.19311653 0.24644274 -0.37062189 -19.251992 0 1581100 -19.251992 -19.251992 -0.027079199 0.05975607 -0.11439721 -0.026596455 -19.251992 0 1581200 -19.251992 -19.251992 0.001365538 0.0019988523 0.0012109753 0.00088678631 -19.251992 0 1581300 -19.251992 -19.251992 -0.0013325595 0.00040533071 -0.0026489081 -0.001754101 -19.251992 0 1581400 -19.251992 -19.251992 0.00019758689 0.00026392701 0.0001076568 0.00022117684 -19.251992 0 1581500 -19.251992 -19.251992 -2.1651624e-05 -4.8950602e-05 2.8640875e-06 -1.8868357e-05 -19.251992 0 1581571 -19.251992 -19.251992 3.1240279e-06 -7.2617324e-07 6.9653192e-06 3.1329378e-06 -19.251992 0 Loop time of 8.38394 on 1 procs for 763 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2505527364 -19.2519920141 -19.2519920141 Force two-norm initial, final = 0.210165 3.77836e-08 Force max component initial, final = 0.206437 2.92997e-08 Final line search alpha, max atom move = 0.5 1.46498e-08 Iterations, force evaluations = 763 1521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0385 | 8.0385 | 8.0385 | 0.0 | 95.88 Neigh | 0.059476 | 0.059476 | 0.059476 | 0.0 | 0.71 Comm | 0.087836 | 0.087836 | 0.087836 | 0.0 | 1.05 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0012648 | 0.0012648 | 0.0012648 | 0.0 | 0.02 Other | | 0.1967 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43498 ave 43498 max 43498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43498 Ave neighs/atom = 374.983 Neighbor list builds = 58 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581571 -19.237211 -19.237211 17.586502 -0.69555115 0.8166498 52.638407 -19.237211 0 1581600 -19.238681 -19.238681 2.7410624 3.8251933 -2.4903608 6.8883547 -19.238681 0 1581700 -19.23881 -19.23881 0.048207981 0.028847109 0.084427922 0.031348912 -19.23881 0 1581800 -19.238811 -19.238811 -0.066683779 -0.18497843 -0.019900449 0.0048275388 -19.238811 0 1581900 -19.238811 -19.238811 0.00037304846 -0.00010554373 -0.0043095619 0.005534251 -19.238811 0 1582000 -19.238811 -19.238811 0.0030523444 0.003481077 -0.0074603364 0.013136293 -19.238811 0 1582100 -19.238811 -19.238811 0.0021483528 0.0042084105 -0.0010373441 0.0032739919 -19.238811 0 1582200 -19.238811 -19.238811 -0.00029107129 -0.00022350192 -0.0012998098 0.00065009784 -19.238811 0 1582300 -19.238811 -19.238811 3.9317878e-05 -0.0001384304 8.9410083e-05 0.00016697396 -19.238811 0 1582400 -19.238811 -19.238811 5.9666419e-06 0.00027010094 -0.00011425042 -0.00013795059 -19.238811 0 1582452 -19.238811 -19.238811 -3.5111243e-06 2.5291023e-05 -1.3938279e-05 -2.1886116e-05 -19.238811 0 Loop time of 8.1895 on 1 procs for 881 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2372114316 -19.2388114343 -19.2388114343 Force two-norm initial, final = 0.225303 1.61753e-07 Force max component initial, final = 0.221432 1.0646e-07 Final line search alpha, max atom move = 1 1.0646e-07 Iterations, force evaluations = 881 1757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8805 | 7.8805 | 7.8805 | 0.0 | 96.23 Neigh | 0.081452 | 0.081452 | 0.081452 | 0.0 | 0.99 Comm | 0.051972 | 0.051972 | 0.051972 | 0.0 | 0.63 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0015457 | 0.0015457 | 0.0015457 | 0.0 | 0.02 Other | | 0.1738 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 63 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582452 -19.224715 -19.224715 17.037487 -1.6988843 1.2059639 51.605382 -19.224715 0 1582500 -19.226114 -19.226114 -1.1339 0.17059206 -1.4304739 -2.1418183 -19.226114 0 1582600 -19.226218 -19.226218 -0.7692906 -0.38777802 -0.3923301 -1.5277637 -19.226218 0 1582700 -19.226223 -19.226223 -0.026608553 -0.013084544 -0.067916937 0.0011758223 -19.226223 0 1582800 -19.226223 -19.226223 -0.017157271 -0.0082553813 -0.026497673 -0.01671876 -19.226223 0 1582900 -19.226223 -19.226223 0.003666107 0.0085344796 -0.0070565266 0.0095203679 -19.226223 0 1583000 -19.226223 -19.226223 0.0048526704 0.0038991891 0.0046283025 0.0060305196 -19.226223 0 1583100 -19.226223 -19.226223 0.0037550929 0.004681813 0.003838277 0.0027451888 -19.226223 0 1583200 -19.226223 -19.226223 0.0011423218 -0.00041761045 0.003013791 0.00083078496 -19.226223 0 1583300 -19.226223 -19.226223 -0.0016558235 -0.0012989945 -0.00095008151 -0.0027183945 -19.226223 0 1583400 -19.226223 -19.226223 0.0019543375 0.0043773033 0.00082877691 0.00065693228 -19.226223 0 1583500 -19.226223 -19.226223 -0.0008077784 -0.00015919313 -0.0014237562 -0.0008403859 -19.226223 0 1583522 -19.226223 -19.226223 7.7541672e-06 2.2433162e-05 2.2059359e-06 -1.3765959e-06 -19.226223 0 Loop time of 10.9495 on 1 procs for 1070 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2247152436 -19.2262231216 -19.2262231216 Force two-norm initial, final = 0.221013 8.36779e-07 Force max component initial, final = 0.2172 1.66385e-07 Final line search alpha, max atom move = 0.5 8.31926e-08 Iterations, force evaluations = 1070 2137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.468 | 10.468 | 10.468 | 0.0 | 95.60 Neigh | 0.092845 | 0.092845 | 0.092845 | 0.0 | 0.85 Comm | 0.095497 | 0.095497 | 0.095497 | 0.0 | 0.87 Output | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.00 Modify | 0.0018389 | 0.0018389 | 0.0018389 | 0.0 | 0.02 Other | | 0.2912 | | | 2.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583522 -19.213538 -19.213538 15.669876 -2.3411969 1.3274143 48.023411 -19.213538 0 1583600 -19.214803 -19.214803 -0.25094246 -0.15723761 -0.37573395 -0.21985581 -19.214803 0 1583700 -19.214827 -19.214827 -0.20388409 -0.039824945 -0.22771545 -0.34411188 -19.214827 0 1583800 -19.214827 -19.214827 0.071662238 0.03788243 0.10839727 0.068707018 -19.214827 0 1583900 -19.214828 -19.214828 0.04943373 -0.012493537 0.075270156 0.085524572 -19.214828 0 1584000 -19.214828 -19.214828 0.018905462 0.055672174 -0.0051466899 0.0061909035 -19.214828 0 1584100 -19.214828 -19.214828 0.0051452327 -0.0028606092 0.014001624 0.0042946834 -19.214828 0 1584200 -19.214828 -19.214828 0.0034786237 0.0052212026 0.00020778202 0.0050068865 -19.214828 0 1584300 -19.214828 -19.214828 -5.383052e-05 -0.0001040418 -6.1332287e-05 3.8825274e-06 -19.214828 0 1584400 -19.214828 -19.214828 2.8957009e-08 1.7827321e-08 3.572126e-08 3.3322446e-08 -19.214828 0 1584445 -19.214828 -19.214828 -5.1638294e-10 -1.2175868e-09 -3.9908437e-10 6.7522321e-11 -19.214828 0 Loop time of 7.20265 on 1 procs for 923 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2135379061 -19.2148276478 -19.2148276478 Force two-norm initial, final = 0.205788 1.04862e-11 Force max component initial, final = 0.20223 5.13038e-12 Final line search alpha, max atom move = 0.5 2.56519e-12 Iterations, force evaluations = 923 1845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9217 | 6.9217 | 6.9217 | 0.0 | 96.10 Neigh | 0.064163 | 0.064163 | 0.064163 | 0.0 | 0.89 Comm | 0.064669 | 0.064669 | 0.064669 | 0.0 | 0.90 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0015223 | 0.0015223 | 0.0015223 | 0.0 | 0.02 Other | | 0.1503 | | | 2.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584445 -19.203917 -19.203917 13.531408 -2.7347683 1.2897953 42.039197 -19.203917 0 1584500 -19.204881 -19.204881 -0.33414855 -0.17508217 -0.068346028 -0.75901745 -19.204881 0 1584600 -19.204913 -19.204913 0.022057221 0.033324143 0.034417987 -0.0015704657 -19.204913 0 1584700 -19.204914 -19.204914 -0.058041402 -0.078215018 -0.037357222 -0.058551966 -19.204914 0 1584800 -19.204914 -19.204914 0.0013427044 0.0015237527 0.0011603156 0.001344045 -19.204914 0 1584900 -19.204914 -19.204914 0.0017536232 0.00049149999 -0.0011331986 0.0059025683 -19.204914 0 1585000 -19.204914 -19.204914 0.0010997204 0.0023984316 0.00052896614 0.00037176336 -19.204914 0 1585100 -19.204914 -19.204914 0.0013985105 0.0002216526 0.0012990892 0.0026747896 -19.204914 0 1585200 -19.204914 -19.204914 -0.001903901 -0.0052225129 0.0012305167 -0.0017197068 -19.204914 0 1585237 -19.204914 -19.204914 0.0004253074 0.0010169231 -0.00020964912 0.00046864821 -19.204914 0 Loop time of 7.73493 on 1 procs for 792 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2039173584 -19.2049138408 -19.2049138408 Force two-norm initial, final = 0.180382 4.84709e-06 Force max component initial, final = 0.17712 4.28673e-06 Final line search alpha, max atom move = 1 4.28673e-06 Iterations, force evaluations = 792 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3393 | 7.3393 | 7.3393 | 0.0 | 94.89 Neigh | 0.076644 | 0.076644 | 0.076644 | 0.0 | 0.99 Comm | 0.12948 | 0.12948 | 0.12948 | 0.0 | 1.67 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0015306 | 0.0015306 | 0.0015306 | 0.0 | 0.02 Other | | 0.1877 | | | 2.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585237 -19.195834 -19.195834 11.325666 -2.7841979 1.0388952 35.7223 -19.195834 0 1585300 -19.19652 -19.19652 0.050067853 0.048657407 0.20254467 -0.10099852 -19.19652 0 1585400 -19.196558 -19.196558 0.10470758 0.16305689 0.17860364 -0.02753779 -19.196558 0 1585500 -19.196559 -19.196559 0.13434113 0.11752239 0.13242452 0.15307648 -19.196559 0 1585600 -19.196559 -19.196559 -0.016665724 -0.0015333546 -0.0086337795 -0.039830038 -19.196559 0 1585700 -19.196559 -19.196559 -0.014874706 -0.016818705 -0.015890063 -0.011915351 -19.196559 0 1585800 -19.196559 -19.196559 -0.021255024 -0.024918805 -0.025061768 -0.0137845 -19.196559 0 1585900 -19.196559 -19.196559 -0.020016933 -0.025469408 -0.02732152 -0.007259872 -19.196559 0 1586000 -19.196559 -19.196559 0.0037721141 0.004133216 0.0031732894 0.0040098371 -19.196559 0 1586100 -19.196559 -19.196559 -2.6646648e-05 -8.4405112e-05 -0.00013356718 0.00013803235 -19.196559 0 1586200 -19.196559 -19.196559 -0.00013610306 -3.1556396e-05 -9.8871279e-05 -0.00027788152 -19.196559 0 1586294 -19.196559 -19.196559 -8.3501358e-10 3.3059003e-10 -1.9311814e-09 -9.0444941e-10 -19.196559 0 Loop time of 12.2667 on 1 procs for 1057 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1958338368 -19.1965587296 -19.1965587296 Force two-norm initial, final = 0.153426 1.26809e-09 Force max component initial, final = 0.150574 2.89407e-10 Final line search alpha, max atom move = 0.5 1.44703e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.854 | 11.854 | 11.854 | 0.0 | 96.64 Neigh | 0.079159 | 0.079159 | 0.079159 | 0.0 | 0.65 Comm | 0.088224 | 0.088224 | 0.088224 | 0.0 | 0.72 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.00 Modify | 0.0018387 | 0.0018387 | 0.0018387 | 0.0 | 0.01 Other | | 0.2429 | | | 1.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586294 -19.189271 -19.189271 9.1387396 -2.6072914 0.92791155 29.095599 -19.189271 0 1586300 -19.189597 -19.189597 -5.4545939 -9.8211721 -10.625934 4.083324 -19.189597 0 1586400 -19.189758 -19.189758 0.083048298 0.067591543 0.059176799 0.12237655 -19.189758 0 1586500 -19.189759 -19.189759 -0.041142204 -0.02279669 -0.063807926 -0.036821996 -19.189759 0 1586600 -19.18976 -19.18976 -0.011646285 -0.0046118083 -0.013610794 -0.016716252 -19.18976 0 1586700 -19.18976 -19.18976 -0.0011855955 -0.0026745417 0.0037079243 -0.0045901693 -19.18976 0 1586800 -19.18976 -19.18976 -0.00047376207 0.0011166505 -0.002109695 -0.00042824171 -19.18976 0 1586900 -19.18976 -19.18976 -5.8949516e-05 -0.00019205688 -1.6071909e-05 3.1280243e-05 -19.18976 0 1587000 -19.18976 -19.18976 3.2513903e-08 -5.76221e-07 6.6315699e-08 6.0744701e-07 -19.18976 0 Loop time of 6.88759 on 1 procs for 706 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1892710254 -19.1897595321 -19.1897595321 Force two-norm initial, final = 0.12512 1.20941e-07 Force max component initial, final = 0.122689 3.45152e-08 Final line search alpha, max atom move = 0.5 1.72576e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5923 | 6.5923 | 6.5923 | 0.0 | 95.71 Neigh | 0.058722 | 0.058722 | 0.058722 | 0.0 | 0.85 Comm | 0.039507 | 0.039507 | 0.039507 | 0.0 | 0.57 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.02 Other | | 0.1957 | | | 2.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587000 -19.184179 -19.184179 7.226502 -1.9357617 0.83854806 22.77672 -19.184179 0 1587100 -19.184479 -19.184479 0.064449099 0.037565754 0.11326043 0.042521115 -19.184479 0 1587200 -19.18448 -19.18448 0.015824344 0.10912356 0.0022911928 -0.063941721 -19.18448 0 1587300 -19.18448 -19.18448 -0.00137088 -0.035051966 0.0070430206 0.023896305 -19.18448 0 1587400 -19.18448 -19.18448 -0.00024552116 -0.012749323 0.0017184363 0.010294323 -19.18448 0 1587500 -19.18448 -19.18448 -6.7970623e-05 0.00023502998 -0.00050883678 6.9894931e-05 -19.18448 0 1587600 -19.18448 -19.18448 -0.0016465087 -0.002764686 -0.00048483004 -0.00169001 -19.18448 0 1587700 -19.18448 -19.18448 -1.5080654e-05 2.6285412e-05 -0.00011072951 3.920214e-05 -19.18448 0 1587706 -19.18448 -19.18448 2.300785e-08 -2.5573393e-06 1.6759081e-06 9.5045478e-07 -19.18448 0 Loop time of 6.54434 on 1 procs for 706 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1841793836 -19.1844803285 -19.1844803285 Force two-norm initial, final = 0.0979189 3.52678e-07 Force max component initial, final = 0.0960751 9.01623e-08 Final line search alpha, max atom move = 0.5 4.50811e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3553 | 6.3553 | 6.3553 | 0.0 | 97.11 Neigh | 0.02326 | 0.02326 | 0.02326 | 0.0 | 0.36 Comm | 0.040001 | 0.040001 | 0.040001 | 0.0 | 0.61 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0012913 | 0.0012913 | 0.0012913 | 0.0 | 0.02 Other | | 0.1242 | | | 1.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587706 -19.180512 -19.180512 5.0527858 -1.6997424 0.51700911 16.341091 -19.180512 0 1587800 -19.180666 -19.180666 -0.18931238 0.2581383 -0.31112183 -0.51495361 -19.180666 0 1587900 -19.180669 -19.180669 -0.0068976052 -0.0063341045 -0.0079735869 -0.0063851243 -19.180669 0 1588000 -19.180669 -19.180669 -0.0078148114 -0.015894631 0.008797001 -0.016346804 -19.180669 0 1588100 -19.180669 -19.180669 0.0032766127 0.0036342708 0.0040907663 0.0021048009 -19.180669 0 1588200 -19.180669 -19.180669 0.0021037232 0.0030348441 0.0036504806 -0.00037415499 -19.180669 0 1588300 -19.180669 -19.180669 -1.8342951e-05 5.7303936e-05 -7.0679699e-06 -0.00010526482 -19.180669 0 1588400 -19.180669 -19.180669 -6.9829126e-06 -5.9840515e-06 -1.8337014e-06 -1.3130985e-05 -19.180669 0 1588412 -19.180669 -19.180669 1.3531136e-10 -5.7139703e-08 9.6081511e-08 -3.8535875e-08 -19.180669 0 Loop time of 5.69589 on 1 procs for 706 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1805118415 -19.1806694368 -19.1806694368 Force two-norm initial, final = 0.0703715 1.70751e-08 Force max component initial, final = 0.068947 4.15608e-09 Final line search alpha, max atom move = 0.5 2.07804e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5232 | 5.5232 | 5.5232 | 0.0 | 96.97 Neigh | 0.014364 | 0.014364 | 0.014364 | 0.0 | 0.25 Comm | 0.03856 | 0.03856 | 0.03856 | 0.0 | 0.68 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.0012407 | 0.0012407 | 0.0012407 | 0.0 | 0.02 Other | | 0.1183 | | | 2.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588412 -19.178218 -19.178218 3.1853349 -1.152163 0.4598475 10.24832 -19.178218 0 1588500 -19.178278 -19.178278 0.17424371 0.21446405 -0.0070974973 0.31536459 -19.178278 0 1588600 -19.178279 -19.178279 -0.1792206 -0.23423359 -0.022078866 -0.28134934 -19.178279 0 1588700 -19.17828 -19.17828 -0.085271648 -0.085203762 -0.1567707 -0.01384048 -19.17828 0 1588800 -19.17828 -19.17828 0.082405592 0.026522421 0.10604522 0.11464914 -19.17828 0 1588900 -19.17828 -19.17828 0.025376873 0.0097787381 0.027547573 0.038804308 -19.17828 0 1589000 -19.17828 -19.17828 0.00037876135 8.8279086e-05 0.00054817502 0.00049982995 -19.17828 0 1589100 -19.17828 -19.17828 9.5895375e-05 5.2435225e-05 1.4738572e-06 0.00023377704 -19.17828 0 1589126 -19.17828 -19.17828 7.3139312e-07 6.2348923e-07 9.7407768e-07 5.9661246e-07 -19.17828 0 Loop time of 5.71654 on 1 procs for 714 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1782177113 -19.1782802017 -19.1782802017 Force two-norm initial, final = 0.0441883 2.67187e-08 Force max component initial, final = 0.0432483 4.83968e-09 Final line search alpha, max atom move = 0.5 2.41984e-09 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5404 | 5.5404 | 5.5404 | 0.0 | 96.92 Neigh | 0.0083048 | 0.0083048 | 0.0083048 | 0.0 | 0.15 Comm | 0.053685 | 0.053685 | 0.053685 | 0.0 | 0.94 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.0012853 | 0.0012853 | 0.0012853 | 0.0 | 0.02 Other | | 0.1126 | | | 1.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589126 -19.177283 -19.177283 1.5323029 -0.059264548 0.22124481 4.4349284 -19.177283 0 1589200 -19.177294 -19.177294 -0.011381171 -0.013742501 -0.0044542628 -0.015946748 -19.177294 0 1589300 -19.177294 -19.177294 -0.00096057786 -0.00026216015 0.0041297852 -0.0067493586 -19.177294 0 1589400 -19.177294 -19.177294 -0.00017823981 -0.00030790822 0.00076840373 -0.00099521494 -19.177294 0 1589481 -19.177294 -19.177294 -2.8267983e-07 -9.7630322e-06 7.0502777e-06 1.864715e-06 -19.177294 0 Loop time of 3.68211 on 1 procs for 355 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1772825983 -19.1772938883 -19.1772938883 Force two-norm initial, final = 0.0189934 4.2078e-07 Force max component initial, final = 0.0187178 7.79475e-08 Final line search alpha, max atom move = 0.5 3.89737e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5493 | 3.5493 | 3.5493 | 0.0 | 96.39 Neigh | 0.0069005 | 0.0069005 | 0.0069005 | 0.0 | 0.19 Comm | 0.021451 | 0.021451 | 0.021451 | 0.0 | 0.58 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.02 Other | | 0.1036 | | | 2.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589481 -19.177688 -19.177688 -0.54400418 0.18893229 -0.083552266 -1.7373926 -19.177688 0 1589500 -19.17769 -19.17769 -0.12005595 -0.0093780023 -0.15846771 -0.19232212 -19.17769 0 1589600 -19.17769 -19.17769 0.022195598 0.011372665 0.03024836 0.024965769 -19.17769 0 1589700 -19.17769 -19.17769 0.0026032265 0.002458265 0.0044777764 0.00087363817 -19.17769 0 1589800 -19.17769 -19.17769 0.00016096621 0.0013963143 7.8711788e-05 -0.0009921274 -19.17769 0 1589900 -19.17769 -19.17769 0.00019908719 0.00030138539 0.0003105132 -1.4637034e-05 -19.17769 0 1590000 -19.17769 -19.17769 4.1874273e-06 6.2673128e-06 7.707035e-06 -1.4120659e-06 -19.17769 0 1590100 -19.17769 -19.17769 5.5917219e-07 8.6470289e-07 1.0421193e-06 -2.293056e-07 -19.17769 0 1590191 -19.17769 -19.17769 -4.5987215e-10 8.1282592e-09 -6.3252116e-09 -3.1826641e-09 -19.17769 0 Loop time of 7.90165 on 1 procs for 710 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1776883683 -19.1776900565 -19.1776900565 Force two-norm initial, final = 0.00747681 9.06163e-11 Force max component initial, final = 0.00733318 3.43069e-11 Final line search alpha, max atom move = 0.5 1.71535e-11 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6011 | 7.6011 | 7.6011 | 0.0 | 96.20 Neigh | 0.00161 | 0.00161 | 0.00161 | 0.0 | 0.02 Comm | 0.056272 | 0.056272 | 0.056272 | 0.0 | 0.71 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.00 Modify | 0.0012534 | 0.0012534 | 0.0012534 | 0.0 | 0.02 Other | | 0.2412 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590191 -19.179437 -19.179437 -2.2024434 0.75243576 -0.11892479 -7.2408412 -19.179437 0 1590200 -19.17946 -19.17946 -0.39551247 0.024481552 -0.043963789 -1.1670552 -19.17946 0 1590300 -19.17947 -19.17947 -0.056228299 0.051756735 -0.093281733 -0.1271599 -19.17947 0 1590400 -19.179471 -19.179471 0.022576809 -0.028451763 0.081949996 0.014232194 -19.179471 0 1590500 -19.179471 -19.179471 0.0019206421 0.0022717494 0.0037214993 -0.0002313223 -19.179471 0 1590575 -19.179471 -19.179471 0.00019885352 0.00051521636 0.00040771892 -0.00032637473 -19.179471 0 Loop time of 3.7751 on 1 procs for 384 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1794374816 -19.1794707063 -19.1794707063 Force two-norm initial, final = 0.0311757 4.37481e-06 Force max component initial, final = 0.0305615 2.17437e-06 Final line search alpha, max atom move = 1 2.17437e-06 Iterations, force evaluations = 384 767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6509 | 3.6509 | 3.6509 | 0.0 | 96.71 Neigh | 0.010664 | 0.010664 | 0.010664 | 0.0 | 0.28 Comm | 0.03844 | 0.03844 | 0.03844 | 0.0 | 1.02 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.02 Other | | 0.07421 | | | 1.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590575 -19.182554 -19.182554 -3.979544 1.3031989 -0.4187362 -12.823095 -19.182554 0 1590600 -19.182646 -19.182646 1.1662118 -0.3797799 2.2987045 1.5797109 -19.182646 0 1590700 -19.182659 -19.182659 -0.20049229 0.098803421 -0.26417715 -0.43610315 -19.182659 0 1590800 -19.182659 -19.182659 -0.03502422 -0.029536685 -0.070874789 -0.0046611876 -19.182659 0 1590900 -19.182659 -19.182659 -0.027142858 -0.069715846 -0.0032535795 -0.0084591468 -19.182659 0 1591000 -19.182659 -19.182659 -0.0021389662 -0.0026209469 -0.0017161668 -0.0020797848 -19.182659 0 1591084 -19.182659 -19.182659 7.5680531e-05 -0.00033577059 0.00049242097 7.0391217e-05 -19.182659 0 Loop time of 4.74405 on 1 procs for 509 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1825536166 -19.1826592006 -19.1826592006 Force two-norm initial, final = 0.0552102 2.90484e-06 Force max component initial, final = 0.0541177 2.07788e-06 Final line search alpha, max atom move = 1 2.07788e-06 Iterations, force evaluations = 509 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5604 | 4.5604 | 4.5604 | 0.0 | 96.13 Neigh | 0.01226 | 0.01226 | 0.01226 | 0.0 | 0.26 Comm | 0.079756 | 0.079756 | 0.079756 | 0.0 | 1.68 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.02 Other | | 0.09059 | | | 1.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591084 -19.187068 -19.187068 -5.7704887 1.5402718 -0.60193671 -18.249801 -19.187068 0 1591100 -19.187247 -19.187247 0.83184837 0.35328378 -0.31776776 2.4600291 -19.187247 0 1591200 -19.187285 -19.187285 -0.21573086 -0.34612812 -0.24204961 -0.05901486 -19.187285 0 1591300 -19.187286 -19.187286 -0.06518893 -0.10543806 -0.15478039 0.064651655 -19.187286 0 1591400 -19.187287 -19.187287 0.14646041 0.13562831 0.13005366 0.17369926 -19.187287 0 1591500 -19.187287 -19.187287 0.00048757187 0.00070575986 -0.00011083108 0.00086778682 -19.187287 0 1591600 -19.187287 -19.187287 0.0013643062 -0.00021701857 0.0013410564 0.0029688808 -19.187287 0 1591700 -19.187287 -19.187287 -0.00021805427 -0.00032302213 -0.00016355158 -0.00016758909 -19.187287 0 1591790 -19.187287 -19.187287 2.2771544e-09 -4.2540862e-07 -1.8944173e-07 6.2168181e-07 -19.187287 0 Loop time of 7.48792 on 1 procs for 706 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1870682417 -19.187286754 -19.187286754 Force two-norm initial, final = 0.078452 1.70171e-08 Force max component initial, final = 0.0770079 3.76108e-09 Final line search alpha, max atom move = 0.5 1.88054e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1283 | 7.1283 | 7.1283 | 0.0 | 95.20 Neigh | 0.048251 | 0.048251 | 0.048251 | 0.0 | 0.64 Comm | 0.15463 | 0.15463 | 0.15463 | 0.0 | 2.07 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0014086 | 0.0014086 | 0.0014086 | 0.0 | 0.02 Other | | 0.1551 | | | 2.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591790 -19.193035 -19.193035 -7.47213 1.9510155 -0.83929381 -23.528112 -19.193035 0 1591800 -19.193293 -19.193293 -11.950151 -8.8049195 -8.9695382 -18.075994 -19.193293 0 1591900 -19.1934 -19.1934 0.16013026 0.27080027 0.095828496 0.11376201 -19.1934 0 1592000 -19.193405 -19.193405 -0.14068605 -0.22323469 -0.26977836 0.070954917 -19.193405 0 1592100 -19.193405 -19.193405 -0.0058342904 0.010567696 0.051120095 -0.079190662 -19.193405 0 1592200 -19.193406 -19.193406 -0.10085309 -0.061876862 -0.13694433 -0.10373808 -19.193406 0 1592300 -19.193406 -19.193406 -0.048189261 -0.029145544 -0.069103141 -0.046319099 -19.193406 0 1592400 -19.193406 -19.193406 -0.04429667 -0.027154916 -0.083015641 -0.022719454 -19.193406 0 1592500 -19.193406 -19.193406 -0.0096932732 0.024722384 0.02185976 -0.075661964 -19.193406 0 1592600 -19.193406 -19.193406 -0.0069297013 -0.0073448246 -0.0063656747 -0.0070786045 -19.193406 0 1592700 -19.193406 -19.193406 -0.0019606213 -0.0025405642 -0.0043656637 0.0010243639 -19.193406 0 1592740 -19.193406 -19.193406 -9.9144661e-05 -0.00021450945 -8.7602606e-05 4.6780767e-06 -19.193406 0 Loop time of 9.66142 on 1 procs for 950 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1930353032 -19.1934062888 -19.1934062888 Force two-norm initial, final = 0.101133 1.15011e-06 Force max component initial, final = 0.0992575 9.04648e-07 Final line search alpha, max atom move = 1 9.04648e-07 Iterations, force evaluations = 950 1899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.244 | 9.244 | 9.244 | 0.0 | 95.68 Neigh | 0.10018 | 0.10018 | 0.10018 | 0.0 | 1.04 Comm | 0.060698 | 0.060698 | 0.060698 | 0.0 | 0.63 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0021188 | 0.0021188 | 0.0021188 | 0.0 | 0.02 Other | | 0.2542 | | | 2.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592740 -19.200501 -19.200501 -9.1087295 2.1865494 -0.90221601 -28.610522 -19.200501 0 1592800 -19.201048 -19.201048 -0.46503465 -2.9264158 0.8891058 0.64220604 -19.201048 0 1592900 -19.201061 -19.201061 0.024851793 -0.042610672 0.15213398 -0.034967929 -19.201061 0 1593000 -19.201062 -19.201062 0.024952978 0.11820095 -0.035758241 -0.0075837713 -19.201062 0 1593100 -19.201062 -19.201062 -0.0079931636 0.042416495 0.031136218 -0.097532203 -19.201062 0 1593200 -19.201062 -19.201062 0.0089387645 0.010146159 0.006502711 0.010167424 -19.201062 0 1593300 -19.201062 -19.201062 -0.0025655855 0.0035729829 -0.0058319304 -0.0054378091 -19.201062 0 1593400 -19.201062 -19.201062 -6.3859147e-05 -0.00045000809 -0.00039710062 0.00065553127 -19.201062 0 1593452 -19.201062 -19.201062 2.2754455e-06 1.0128957e-06 2.5252393e-06 3.2882014e-06 -19.201062 0 Loop time of 6.06971 on 1 procs for 712 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2005008453 -19.2010615922 -19.2010615922 Force two-norm initial, final = 0.122891 2.45016e-07 Force max component initial, final = 0.120662 5.91524e-08 Final line search alpha, max atom move = 0.5 2.95762e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7896 | 5.7896 | 5.7896 | 0.0 | 95.39 Neigh | 0.029536 | 0.029536 | 0.029536 | 0.0 | 0.49 Comm | 0.065715 | 0.065715 | 0.065715 | 0.0 | 1.08 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.001636 | 0.001636 | 0.001636 | 0.0 | 0.03 Other | | 0.183 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593452 -19.209499 -19.209499 -10.68993 2.307235 -1.0936833 -33.283341 -19.209499 0 1593500 -19.210242 -19.210242 0.32521242 0.21197759 0.39775209 0.36590758 -19.210242 0 1593600 -19.210279 -19.210279 0.0046176778 0.0014586968 0.029961953 -0.017567617 -19.210279 0 1593700 -19.210279 -19.210279 -0.032224933 -0.04323316 -0.04044686 -0.012994781 -19.210279 0 1593800 -19.210279 -19.210279 0.01545387 0.016945585 0.043818843 -0.014402819 -19.210279 0 1593900 -19.210279 -19.210279 -0.00082587138 0.00067088561 0.0088040847 -0.011952584 -19.210279 0 1594000 -19.210279 -19.210279 2.8757087e-06 9.1448298e-06 1.4925729e-05 -1.5443433e-05 -19.210279 0 1594100 -19.210279 -19.210279 3.6677509e-06 7.6814765e-06 1.550727e-06 1.7710492e-06 -19.210279 0 1594158 -19.210279 -19.210279 2.7652637e-09 2.0471677e-09 2.6698529e-09 3.5787704e-09 -19.210279 0 Loop time of 8.21401 on 1 procs for 706 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.209498607 -19.2102791036 -19.2102791036 Force two-norm initial, final = 0.142897 7.04396e-10 Force max component initial, final = 0.140318 1.65341e-10 Final line search alpha, max atom move = 0.5 8.26703e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8894 | 7.8894 | 7.8894 | 0.0 | 96.05 Neigh | 0.062999 | 0.062999 | 0.062999 | 0.0 | 0.77 Comm | 0.067158 | 0.067158 | 0.067158 | 0.0 | 0.82 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.00 Modify | 0.0014966 | 0.0014966 | 0.0014966 | 0.0 | 0.02 Other | | 0.1927 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 41 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594158 -19.22001 -19.22001 -12.374864 1.9852003 -1.2814604 -37.828331 -19.22001 0 1594200 -19.220961 -19.220961 -1.3322592 -1.6564583 -0.27050132 -2.0698178 -19.220961 0 1594300 -19.221029 -19.221029 0.022911907 -0.059649706 0.40296254 -0.27457711 -19.221029 0 1594400 -19.221029 -19.221029 -0.014504824 0.017558338 -0.039295881 -0.02177693 -19.221029 0 1594500 -19.22103 -19.22103 -0.078493404 -0.10760019 -0.12703791 -0.00084211818 -19.22103 0 1594600 -19.22103 -19.22103 -0.0054108013 -0.0079158227 0.011843317 -0.020159898 -19.22103 0 1594700 -19.22103 -19.22103 -0.00080308592 -0.00038608798 -0.00039578149 -0.0016273883 -19.22103 0 1594703 -19.22103 -19.22103 0.00037763797 0.00029128053 -0.00012863982 0.0009702732 -19.22103 0 Loop time of 5.53273 on 1 procs for 545 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2200095077 -19.2210296132 -19.2210296132 Force two-norm initial, final = 0.162204 4.73082e-06 Force max component initial, final = 0.159412 4.08889e-06 Final line search alpha, max atom move = 1 4.08889e-06 Iterations, force evaluations = 545 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1994 | 5.1994 | 5.1994 | 0.0 | 93.97 Neigh | 0.1466 | 0.1466 | 0.1466 | 0.0 | 2.65 Comm | 0.037541 | 0.037541 | 0.037541 | 0.0 | 0.68 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.02 Other | | 0.1479 | | | 2.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 68 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594703 -19.231885 -19.231885 -13.77007 1.5536755 -1.1022926 -41.761592 -19.231885 0 1594800 -19.233097 -19.233097 -0.43228605 0.64953065 -1.4791253 -0.46726346 -19.233097 0 1594900 -19.23313 -19.23313 0.0063824024 0.0024206983 -0.10978442 0.12651093 -19.23313 0 1595000 -19.23313 -19.23313 0.0034375344 -0.0015879733 -0.031237956 0.043138533 -19.23313 0 1595100 -19.23313 -19.23313 0.0042953635 0.033214996 -0.0068632385 -0.013465668 -19.23313 0 1595200 -19.23313 -19.23313 0.00061853987 -0.00029217962 0.00083403511 0.0013137641 -19.23313 0 1595300 -19.23313 -19.23313 -0.0019109395 0.00029561167 -0.0022088544 -0.0038195758 -19.23313 0 1595346 -19.23313 -19.23313 -0.00047016853 -0.00034702075 -0.00064155261 -0.00042193221 -19.23313 0 Loop time of 6.65783 on 1 procs for 643 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2318851468 -19.2331299495 -19.2331299495 Force two-norm initial, final = 0.178821 3.5616e-06 Force max component initial, final = 0.175902 2.701e-06 Final line search alpha, max atom move = 1 2.701e-06 Iterations, force evaluations = 643 1285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2925 | 6.2925 | 6.2925 | 0.0 | 94.51 Neigh | 0.16522 | 0.16522 | 0.16522 | 0.0 | 2.48 Comm | 0.044989 | 0.044989 | 0.044989 | 0.0 | 0.68 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0013809 | 0.0013809 | 0.0013809 | 0.0 | 0.02 Other | | 0.1535 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 74 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595346 -19.244754 -19.244754 -14.249498 0.87422268 -0.82090523 -42.801813 -19.244754 0 1595400 -19.24606 -19.24606 -0.60891435 -1.2620696 -1.2410373 0.67636384 -19.24606 0 1595500 -19.246106 -19.246106 -0.42024375 0.10284769 -1.4587428 0.095163849 -19.246106 0 1595600 -19.246115 -19.246115 -0.13912476 0.15120908 0.019513101 -0.58809646 -19.246115 0 1595700 -19.246123 -19.246123 0.033668561 0.032708126 0.056786704 0.011510851 -19.246123 0 1595800 -19.246124 -19.246124 0.0059858409 0.0065164124 0.0061304758 0.0053106345 -19.246124 0 1595900 -19.246124 -19.246124 -0.00088105655 -0.00048633137 -0.0017041791 -0.00045265922 -19.246124 0 1596000 -19.246124 -19.246124 -4.9032583e-06 1.7152396e-06 0.00027764114 -0.00029406615 -19.246124 0 1596058 -19.246124 -19.246124 3.0017094e-07 -7.2244518e-08 4.3047948e-07 5.4227787e-07 -19.246124 0 Loop time of 6.4289 on 1 procs for 712 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2447542846 -19.2461242035 -19.2461242035 Force two-norm initial, final = 0.183242 5.57372e-08 Force max component initial, final = 0.180189 1.15997e-08 Final line search alpha, max atom move = 0.5 5.79984e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0982 | 6.0982 | 6.0982 | 0.0 | 94.86 Neigh | 0.09736 | 0.09736 | 0.09736 | 0.0 | 1.51 Comm | 0.062131 | 0.062131 | 0.062131 | 0.0 | 0.97 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.0013859 | 0.0013859 | 0.0013859 | 0.0 | 0.02 Other | | 0.1697 | | | 2.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596058 -19.257842 -19.257842 -14.081524 -0.12362631 -0.1708565 -41.950088 -19.257842 0 1596100 -19.259108 -19.259108 0.19428663 0.10660039 0.2370604 0.2391991 -19.259108 0 1596200 -19.259168 -19.259168 -0.39213952 -0.80920712 0.62112201 -0.98833344 -19.259168 0 1596300 -19.259181 -19.259181 -0.31942378 -0.54692233 -0.48836629 0.077017296 -19.259181 0 1596400 -19.259182 -19.259182 0.079336822 0.062860966 -0.11654123 0.29169073 -19.259182 0 1596500 -19.259184 -19.259184 -0.051368191 -0.13897684 -0.0083719303 -0.0067558044 -19.259184 0 1596600 -19.259184 -19.259184 -0.030962917 -0.039501222 -0.012876552 -0.040510978 -19.259184 0 1596700 -19.259184 -19.259184 -0.0005406877 0.009675112 0.0012196663 -0.012516841 -19.259184 0 1596800 -19.259184 -19.259184 -0.0080571883 -0.006234107 -0.0097157035 -0.0082217542 -19.259184 0 1596900 -19.259184 -19.259184 0.00093551198 0.0029279645 0.0021334582 -0.0022548868 -19.259184 0 1597000 -19.259184 -19.259184 0.00033827507 -3.320978e-05 -0.00050749443 0.0015555294 -19.259184 0 1597100 -19.259184 -19.259184 -2.8762065e-06 -1.3527462e-06 -1.8797435e-06 -5.3961298e-06 -19.259184 0 1597120 -19.259184 -19.259184 -1.8920556e-08 -1.911024e-08 -3.164643e-08 -6.0049985e-09 -19.259184 0 Loop time of 9.64194 on 1 procs for 1062 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2578418392 -19.2591837835 -19.2591837835 Force two-norm initial, final = 0.179528 4.20238e-09 Force max component initial, final = 0.17651 9.80244e-10 Final line search alpha, max atom move = 0.5 4.90122e-10 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1692 | 9.1692 | 9.1692 | 0.0 | 95.10 Neigh | 0.10166 | 0.10166 | 0.10166 | 0.0 | 1.05 Comm | 0.11819 | 0.11819 | 0.11819 | 0.0 | 1.23 Output | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.00 Modify | 0.0021389 | 0.0021389 | 0.0021389 | 0.0 | 0.02 Other | | 0.2503 | | | 2.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597120 -19.26991 -19.26991 -12.857212 -1.6783787 0.52055399 -37.413811 -19.26991 0 1597200 -19.270956 -19.270956 0.56247176 0.61337316 0.50351329 0.57052883 -19.270956 0 1597300 -19.270985 -19.270985 0.034285316 -0.073183681 0.035753417 0.14028621 -19.270985 0 1597400 -19.270985 -19.270985 -0.0033884463 -0.0028736615 -0.019398303 0.012106626 -19.270985 0 1597500 -19.270985 -19.270985 0.0030331557 0.0069217874 0.004664136 -0.0024864564 -19.270985 0 1597600 -19.270985 -19.270985 7.1922015e-06 5.1341576e-05 1.6015022e-05 -4.5779994e-05 -19.270985 0 1597664 -19.270985 -19.270985 7.295997e-08 1.1140022e-06 -2.4790973e-08 -8.7033137e-07 -19.270985 0 Loop time of 5.42863 on 1 procs for 544 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2699097553 -19.2709847784 -19.2709847784 Force two-norm initial, final = 0.16028 8.219e-09 Force max component initial, final = 0.157344 4.68237e-09 Final line search alpha, max atom move = 1 4.68237e-09 Iterations, force evaluations = 544 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0673 | 5.0673 | 5.0673 | 0.0 | 93.34 Neigh | 0.13271 | 0.13271 | 0.13271 | 0.0 | 2.44 Comm | 0.057771 | 0.057771 | 0.057771 | 0.0 | 1.06 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.0013487 | 0.0013487 | 0.0013487 | 0.0 | 0.02 Other | | 0.1693 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597664 -19.279217 -19.279217 -9.5780237 -3.2362032 2.2768616 -27.77473 -19.279217 0 1597700 -19.279758 -19.279758 0.52695395 1.1850883 0.76740341 -0.37162983 -19.279758 0 1597800 -19.279802 -19.279802 0.047461053 0.2037954 -0.13056378 0.06915154 -19.279802 0 1597900 -19.279803 -19.279803 0.057182516 -0.14248559 0.2814695 0.032563639 -19.279803 0 1598000 -19.279805 -19.279805 0.068146621 0.016362261 0.012188641 0.17588896 -19.279805 0 1598100 -19.279807 -19.279807 -0.013550944 -0.013408529 -0.017290253 -0.0099540503 -19.279807 0 1598200 -19.279807 -19.279807 -0.0075804029 -0.011359882 -0.0091179546 -0.0022633717 -19.279807 0 1598300 -19.279807 -19.279807 -0.0053960366 -0.0084225764 -0.0053770364 -0.0023884969 -19.279807 0 1598400 -19.279807 -19.279807 -0.0030402535 -0.0084312492 0.002892316 -0.0035818274 -19.279807 0 1598500 -19.279807 -19.279807 -0.00071056851 -0.0020818704 -0.00088543171 0.00083559657 -19.279807 0 1598600 -19.279807 -19.279807 -0.00015361885 -0.00017475372 -0.00077956585 0.00049346303 -19.279807 0 1598700 -19.279807 -19.279807 -0.00010982244 0.00022229895 -0.0006681374 0.00011637114 -19.279807 0 1598721 -19.279807 -19.279807 2.4301993e-08 -9.4005108e-06 8.8068036e-06 6.666132e-07 -19.279807 0 Loop time of 8.4771 on 1 procs for 1057 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2792170193 -19.2798067648 -19.2798067648 Force two-norm initial, final = 0.120044 6.42012e-07 Force max component initial, final = 0.116755 1.2678e-07 Final line search alpha, max atom move = 0.5 6.33901e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1287 | 8.1287 | 8.1287 | 0.0 | 95.89 Neigh | 0.049076 | 0.049076 | 0.049076 | 0.0 | 0.58 Comm | 0.062901 | 0.062901 | 0.062901 | 0.0 | 0.74 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.00 Modify | 0.0021236 | 0.0021236 | 0.0021236 | 0.0 | 0.03 Other | | 0.2339 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598721 -19.28396 -19.28396 -4.9801872 -4.9736745 3.7676582 -13.734545 -19.28396 0 1598800 -19.284094 -19.284094 -0.34178558 -0.20113429 0.10521505 -0.92943749 -19.284094 0 1598900 -19.2841 -19.2841 -0.03232067 -0.047886741 -0.010472169 -0.038603101 -19.2841 0 1599000 -19.2841 -19.2841 -0.0022594919 0.014120496 -0.0051341788 -0.015764793 -19.2841 0 1599100 -19.2841 -19.2841 -0.0061150608 -0.006246603 -0.00030995972 -0.01178862 -19.2841 0 1599200 -19.2841 -19.2841 0.0011345536 -0.0083408982 0.017502205 -0.0057576459 -19.2841 0 1599300 -19.2841 -19.2841 0.00045386392 0.00068027463 0.00015872065 0.00052259646 -19.2841 0 1599400 -19.2841 -19.2841 -1.7499853e-07 -1.7468187e-05 -5.1125241e-05 6.8068433e-05 -19.2841 0 1599500 -19.2841 -19.2841 -6.1979428e-07 -1.5241924e-06 -1.5629869e-07 -1.7889173e-07 -19.2841 0 1599528 -19.2841 -19.2841 -1.0173322e-06 -1.6288595e-07 -8.9726794e-07 -1.9918426e-06 -19.2841 0 Loop time of 9.04854 on 1 procs for 807 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2839602735 -19.2840998786 -19.2840998786 Force two-norm initial, final = 0.0643636 9.59871e-09 Force max component initial, final = 0.0577171 8.37067e-09 Final line search alpha, max atom move = 1 8.37067e-09 Iterations, force evaluations = 807 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6708 | 8.6708 | 8.6708 | 0.0 | 95.83 Neigh | 0.021146 | 0.021146 | 0.021146 | 0.0 | 0.23 Comm | 0.079728 | 0.079728 | 0.079728 | 0.0 | 0.88 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0018508 | 0.0018508 | 0.0018508 | 0.0 | 0.02 Other | | 0.2747 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599528 -19.283314 -19.283314 0.59929708 -6.4950328 5.5906333 2.7022907 -19.283314 0 1599600 -19.283323 -19.283323 -0.0096605693 0.11392573 -0.18542922 0.042521783 -19.283323 0 1599700 -19.283323 -19.283323 0.0063824183 0.0038404655 0.0091225509 0.0061842385 -19.283323 0 1599800 -19.283323 -19.283323 -0.0013783951 -0.00014560995 -0.0010071052 -0.0029824702 -19.283323 0 1599900 -19.283323 -19.283323 -0.00040764078 -0.00031282373 -0.00017090345 -0.00073919517 -19.283323 0 1600000 -19.283323 -19.283323 0.00013738071 0.00024593092 7.3205406e-05 9.3005808e-05 -19.283323 0 1600100 -19.283323 -19.283323 -1.0994506e-06 -3.0567799e-06 -2.6946949e-06 2.453123e-06 -19.283323 0 1600200 -19.283323 -19.283323 -4.6079309e-08 -2.0490166e-07 3.304109e-07 -2.6374717e-07 -19.283323 0 1600300 -19.283323 -19.283323 2.7327579e-08 8.1517916e-08 5.4310806e-08 -5.3845985e-08 -19.283323 0 1600400 -19.283323 -19.283323 8.3779037e-08 6.1052259e-08 7.3034004e-08 1.1725085e-07 -19.283323 0 1600500 -19.283323 -19.283323 -5.4991891e-09 -4.2589374e-08 -2.2702763e-08 4.8794569e-08 -19.283323 0 1600560 -19.283323 -19.283323 1.9334772e-09 4.4022695e-09 9.2297898e-09 -7.8316277e-09 -19.283323 0 Loop time of 8.6104 on 1 procs for 1032 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2833138922 -19.2833228958 -19.2833228958 Force two-norm initial, final = 0.0378264 5.71691e-11 Force max component initial, final = 0.0272902 3.87768e-11 Final line search alpha, max atom move = 1 3.87768e-11 Iterations, force evaluations = 1032 2061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3407 | 8.3407 | 8.3407 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074248 | 0.074248 | 0.074248 | 0.0 | 0.86 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.0055037 | 0.0055037 | 0.0055037 | 0.0 | 0.06 Other | | 0.1896 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600560 -19.278052 -19.278052 6.0714554 -6.6313464 6.9491202 17.896592 -19.278052 0 1600600 -19.278259 -19.278259 0.16805173 -0.90859338 2.7601762 -1.3474276 -19.278259 0 1600700 -19.27827 -19.27827 0.020108583 -0.18546915 0.17395183 0.071843066 -19.27827 0 1600800 -19.27827 -19.27827 0.0055219638 -0.020683453 0.023872884 0.01337646 -19.27827 0 1600900 -19.278271 -19.278271 0.0051717849 0.036475896 0.0036968661 -0.024657407 -19.278271 0 1601000 -19.278271 -19.278271 0.0059038477 0.0011786555 0.00829475 0.0082381375 -19.278271 0 1601100 -19.278271 -19.278271 -0.0013170578 -0.0013245445 -0.0032741488 0.00064751997 -19.278271 0 1601200 -19.278271 -19.278271 -0.0029684881 -0.0043218547 -0.0017216819 -0.0028619276 -19.278271 0 1601279 -19.278271 -19.278271 4.556859e-06 6.7672077e-06 4.6304252e-07 6.4403268e-06 -19.278271 0 Loop time of 6.01657 on 1 procs for 719 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2780520697 -19.2782707828 -19.2782707828 Force two-norm initial, final = 0.0865699 1.04434e-06 Force max component initial, final = 0.0751975 1.92999e-07 Final line search alpha, max atom move = 0.5 9.64997e-08 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7684 | 5.7684 | 5.7684 | 0.0 | 95.88 Neigh | 0.065305 | 0.065305 | 0.065305 | 0.0 | 1.09 Comm | 0.068257 | 0.068257 | 0.068257 | 0.0 | 1.13 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.00 Modify | 0.0013402 | 0.0013402 | 0.0013402 | 0.0 | 0.02 Other | | 0.113 | | | 1.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 23 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601279 -19.27004 -19.27004 9.6467414 -6.8401487 7.4500917 28.330281 -19.27004 0 1601300 -19.270477 -19.270477 1.6685489 4.3121319 -0.37327722 1.0667921 -19.270477 0 1601400 -19.27055 -19.27055 0.17786632 0.29401459 -0.11526232 0.35484668 -19.27055 0 1601500 -19.270551 -19.270551 0.016523485 -0.039740106 0.046923757 0.042386803 -19.270551 0 1601600 -19.270551 -19.270551 0.018370877 0.03630552 0.034891929 -0.016084818 -19.270551 0 1601700 -19.270551 -19.270551 0.0030868838 -0.011789312 -0.0062170027 0.027266966 -19.270551 0 1601800 -19.270551 -19.270551 -9.691103e-05 0.0020151239 0.0046237401 -0.0069295971 -19.270551 0 1601900 -19.270551 -19.270551 0.0023350524 -0.00025984465 0.0005100758 0.0067549259 -19.270551 0 1602000 -19.270551 -19.270551 -0.00043545213 -0.00027666212 -0.00026650645 -0.00076318781 -19.270551 0 1602100 -19.270551 -19.270551 0.0005304181 0.00063831248 0.00063164913 0.0003212927 -19.270551 0 1602200 -19.270551 -19.270551 -0.00017558381 -0.00033509757 -0.00032692034 0.00013526648 -19.270551 0 1602300 -19.270551 -19.270551 1.6157934e-05 0.00016561499 0.00015570781 -0.00027284899 -19.270551 0 1602400 -19.270551 -19.270551 2.3755415e-05 2.6529101e-05 1.6092152e-05 2.8644992e-05 -19.270551 0 1602408 -19.270551 -19.270551 7.2831104e-06 6.2695997e-06 6.5997934e-06 8.979938e-06 -19.270551 0 Loop time of 10.7709 on 1 procs for 1129 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.27004041 -19.2705510694 -19.2705510694 Force two-norm initial, final = 0.128426 9.63406e-08 Force max component initial, final = 0.119058 3.77356e-08 Final line search alpha, max atom move = 1 3.77356e-08 Iterations, force evaluations = 1129 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.387 | 10.387 | 10.387 | 0.0 | 96.44 Neigh | 0.036137 | 0.036137 | 0.036137 | 0.0 | 0.34 Comm | 0.12478 | 0.12478 | 0.12478 | 0.0 | 1.16 Output | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.01 Modify | 0.0025783 | 0.0025783 | 0.0025783 | 0.0 | 0.02 Other | | 0.2195 | | | 2.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602408 -19.277452 -19.277452 -8.2713804 -1.5947871 0.20859911 -23.427953 -19.277452 0 1602500 -19.277844 -19.277844 0.053366052 -0.13018249 0.2312495 0.059031152 -19.277844 0 1602600 -19.27785 -19.27785 0.15684204 0.2936606 0.020833138 0.15603239 -19.27785 0 1602700 -19.277853 -19.277853 0.18295001 0.62704779 -0.037801502 -0.040396271 -19.277853 0 1602800 -19.277857 -19.277857 0.23026538 0.12045637 0.76244525 -0.19210548 -19.277857 0 1602900 -19.277857 -19.277857 -0.0034472835 -0.053468708 -0.016374134 0.059500991 -19.277857 0 1603000 -19.277857 -19.277857 -0.028812867 0.0081407421 -0.026361349 -0.068217994 -19.277857 0 1603100 -19.277857 -19.277857 0.050724148 0.068913829 0.046420053 0.036838563 -19.277857 0 1603200 -19.277857 -19.277857 0.0011902778 0.0018406848 0.00046989992 0.0012602487 -19.277857 0 1603286 -19.277857 -19.277857 0.00013402944 0.00011786228 0.0001772561 0.00010696994 -19.277857 0 Loop time of 8.02163 on 1 procs for 878 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2774515754 -19.2778572486 -19.2778572486 Force two-norm initial, final = 0.100485 1.04409e-06 Force max component initial, final = 0.0984832 7.44892e-07 Final line search alpha, max atom move = 1 7.44892e-07 Iterations, force evaluations = 878 1753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6893 | 7.6893 | 7.6893 | 0.0 | 95.86 Neigh | 0.037476 | 0.037476 | 0.037476 | 0.0 | 0.47 Comm | 0.0686 | 0.0686 | 0.0686 | 0.0 | 0.86 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.00 Modify | 0.0017314 | 0.0017314 | 0.0017314 | 0.0 | 0.02 Other | | 0.2243 | | | 2.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603286 -19.269126 -19.269126 10.194821 -7.2332313 8.2243199 29.593375 -19.269126 0 1603300 -19.269579 -19.269579 -0.33002727 -0.20595718 -0.66814811 -0.11597652 -19.269579 0 1603400 -19.269688 -19.269688 -0.47572645 -1.0087186 -0.21159665 -0.20686416 -19.269688 0 1603500 -19.269689 -19.269689 -0.01298936 -0.03676072 0.024419262 -0.026626621 -19.269689 0 1603600 -19.269689 -19.269689 0.011095061 0.0094819202 0.0081686411 0.015634622 -19.269689 0 1603668 -19.269689 -19.269689 -9.1969551e-08 1.536959e-05 -7.4721564e-06 -8.1733423e-06 -19.269689 0 Loop time of 3.65762 on 1 procs for 382 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.269126457 -19.2696888326 -19.2696888326 Force two-norm initial, final = 0.134746 2.67282e-07 Force max component initial, final = 0.124368 6.46214e-08 Final line search alpha, max atom move = 0.5 3.23107e-08 Iterations, force evaluations = 382 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.499 | 3.499 | 3.499 | 0.0 | 95.66 Neigh | 0.041976 | 0.041976 | 0.041976 | 0.0 | 1.15 Comm | 0.038029 | 0.038029 | 0.038029 | 0.0 | 1.04 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.00 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.02 Other | | 0.07765 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603668 -19.260695 -19.260695 10.776419 -6.1262769 7.4448233 31.010712 -19.260695 0 1603700 -19.261234 -19.261234 -0.23742889 0.3038309 -1.1333853 0.11726774 -19.261234 0 1603800 -19.261298 -19.261298 -0.11636173 -0.011899485 -0.057824483 -0.27936124 -19.261298 0 1603900 -19.261298 -19.261298 -0.011193837 -0.096162643 0.044075999 0.018505131 -19.261298 0 1604000 -19.261298 -19.261298 -0.003313988 0.032907337 -0.021066516 -0.021782785 -19.261298 0 1604100 -19.261298 -19.261298 0.0026003621 0.0088444396 0.011989998 -0.013033351 -19.261298 0 1604200 -19.261298 -19.261298 0.00080074728 0.0014217706 0.00075456845 0.00022590277 -19.261298 0 1604300 -19.261298 -19.261298 1.5106903e-05 -9.9647387e-06 2.8718435e-05 2.6567014e-05 -19.261298 0 1604400 -19.261298 -19.261298 4.541499e-06 2.0797017e-05 -4.0943092e-06 -3.0782108e-06 -19.261298 0 1604500 -19.261298 -19.261298 8.7855551e-08 7.4391971e-08 1.4762575e-07 4.1548931e-08 -19.261298 0 1604600 -19.261298 -19.261298 -1.0326911e-09 9.2411671e-10 5.3268994e-09 -9.3490893e-09 -19.261298 0 1604671 -19.261298 -19.261298 1.0187524e-10 1.1836324e-10 7.5792982e-11 1.1146949e-10 -19.261298 0 Loop time of 11.4012 on 1 procs for 1003 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.260695184 -19.2612980664 -19.2612980664 Force two-norm initial, final = 0.138735 1.01359e-12 Force max component initial, final = 0.130362 4.97795e-13 Final line search alpha, max atom move = 1 4.97795e-13 Iterations, force evaluations = 1003 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.859 | 10.859 | 10.859 | 0.0 | 95.25 Neigh | 0.11734 | 0.11734 | 0.11734 | 0.0 | 1.03 Comm | 0.08215 | 0.08215 | 0.08215 | 0.0 | 0.72 Output | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.00 Modify | 0.0021539 | 0.0021539 | 0.0021539 | 0.0 | 0.02 Other | | 0.34 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 41 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604671 -19.253054 -19.253054 9.7767604 -5.3097084 6.328792 28.311198 -19.253054 0 1604700 -19.25352 -19.25352 1.1337023 2.9453117 -1.5838092 2.0396045 -19.25352 0 1604800 -19.253562 -19.253562 0.21883973 1.1039661 0.33975911 -0.78720599 -19.253562 0 1604900 -19.253564 -19.253564 0.0080767419 0.0068571819 0.0096706897 0.0077023543 -19.253564 0 1605000 -19.253564 -19.253564 0.00048727728 0.00023788811 -0.00037362366 0.0015975674 -19.253564 0 1605100 -19.253564 -19.253564 0.00051115116 0.00032152229 0.00023414466 0.00097778654 -19.253564 0 1605200 -19.253564 -19.253564 9.2027609e-05 0.00016219535 -1.0598515e-05 0.00012448599 -19.253564 0 1605300 -19.253564 -19.253564 2.7715076e-07 2.7845335e-07 5.6651328e-07 -1.3514346e-08 -19.253564 0 1605384 -19.253564 -19.253564 4.6290442e-10 -6.956851e-10 1.0078552e-09 1.0765432e-09 -19.253564 0 Loop time of 7.10443 on 1 procs for 713 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2530537162 -19.2535636491 -19.2535636491 Force two-norm initial, final = 0.126083 1.43779e-10 Force max component initial, final = 0.119052 3.40941e-11 Final line search alpha, max atom move = 0.5 1.70471e-11 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8394 | 6.8394 | 6.8394 | 0.0 | 96.27 Neigh | 0.068345 | 0.068345 | 0.068345 | 0.0 | 0.96 Comm | 0.047386 | 0.047386 | 0.047386 | 0.0 | 0.67 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.017433 | 0.017433 | 0.017433 | 0.0 | 0.25 Other | | 0.1316 | | | 1.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605384 -19.246622 -19.246622 8.226887 -4.2677963 4.9647525 23.983705 -19.246622 0 1605400 -19.246927 -19.246927 -3.6098438 -7.3876091 -7.6359168 4.1939943 -19.246927 0 1605500 -19.246989 -19.246989 -0.086288028 0.047364728 -0.054037001 -0.25219181 -19.246989 0 1605600 -19.24699 -19.24699 -0.0011022458 0.0046915757 -0.0014298817 -0.0065684313 -19.24699 0 1605700 -19.24699 -19.24699 -0.00019710372 -0.0005359022 -0.00075936687 0.00070395792 -19.24699 0 1605800 -19.24699 -19.24699 0.00057991493 0.0011327075 2.7150091e-05 0.00057988721 -19.24699 0 1605900 -19.24699 -19.24699 0.00023120564 -0.00016142031 0.00062498567 0.00023005158 -19.24699 0 1606000 -19.24699 -19.24699 -0.00010026814 -0.00021255376 -7.2710203e-05 -1.5540453e-05 -19.24699 0 1606092 -19.24699 -19.24699 -5.1056724e-07 -4.2050272e-07 -5.1037561e-07 -6.0082341e-07 -19.24699 0 Loop time of 7.05525 on 1 procs for 708 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2466217785 -19.2469903122 -19.2469903122 Force two-norm initial, final = 0.106328 5.01118e-09 Force max component initial, final = 0.100884 2.52722e-09 Final line search alpha, max atom move = 1 2.52722e-09 Iterations, force evaluations = 708 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7453 | 6.7453 | 6.7453 | 0.0 | 95.61 Neigh | 0.033287 | 0.033287 | 0.033287 | 0.0 | 0.47 Comm | 0.10988 | 0.10988 | 0.10988 | 0.0 | 1.56 Output | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.01 Modify | 0.0016229 | 0.0016229 | 0.0016229 | 0.0 | 0.02 Other | | 0.1647 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606092 -19.241625 -19.241625 6.6808694 -3.179518 3.9139117 19.308214 -19.241625 0 1606100 -19.241783 -19.241783 -0.82548304 -0.94910644 -0.73635293 -0.79098975 -19.241783 0 1606200 -19.241851 -19.241851 -0.55099287 -0.79988542 -0.37045314 -0.48264004 -19.241851 0 1606300 -19.241854 -19.241854 0.17162323 0.39687294 0.30112807 -0.18313131 -19.241854 0 1606400 -19.241855 -19.241855 0.10202775 0.14153274 0.013896719 0.15065379 -19.241855 0 1606500 -19.241855 -19.241855 0.0047196602 0.0092699002 0.0076798788 -0.0027907985 -19.241855 0 1606600 -19.241855 -19.241855 0.0087623337 0.013105296 0.0084573772 0.0047243275 -19.241855 0 1606700 -19.241855 -19.241855 0.0056045526 -0.0020956687 0.011664193 0.0072451331 -19.241855 0 1606800 -19.241855 -19.241855 1.1338727e-05 0.00069401242 -0.00043177437 -0.00022822187 -19.241855 0 1606900 -19.241855 -19.241855 -4.829638e-05 0.0006393628 -0.00010379558 -0.00068045636 -19.241855 0 1606966 -19.241855 -19.241855 -5.0729887e-06 -1.9067841e-05 9.2918126e-06 -5.4429374e-06 -19.241855 0 Loop time of 11.3624 on 1 procs for 874 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.241624547 -19.2418554963 -19.2418554963 Force two-norm initial, final = 0.0852897 9.38574e-08 Force max component initial, final = 0.0812381 8.0247e-08 Final line search alpha, max atom move = 1 8.0247e-08 Iterations, force evaluations = 874 1747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.916 | 10.916 | 10.916 | 0.0 | 96.07 Neigh | 0.023829 | 0.023829 | 0.023829 | 0.0 | 0.21 Comm | 0.1422 | 0.1422 | 0.1422 | 0.0 | 1.25 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.002121 | 0.002121 | 0.002121 | 0.0 | 0.02 Other | | 0.2781 | | | 2.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606966 -19.238166 -19.238166 4.5913391 -2.2417388 2.6735453 13.342211 -19.238166 0 1607000 -19.238269 -19.238269 -0.089447152 -0.50292726 -0.23448137 0.46906718 -19.238269 0 1607100 -19.238278 -19.238278 0.082992266 0.070241572 0.094602572 0.084132654 -19.238278 0 1607200 -19.238278 -19.238278 0.0087432802 -0.012792768 0.0076237345 0.031398874 -19.238278 0 1607300 -19.238278 -19.238278 0.0080290262 0.010880818 0.0010387969 0.012167464 -19.238278 0 1607400 -19.238278 -19.238278 -0.0028260336 -0.0029597683 -0.0067016402 0.0011833077 -19.238278 0 1607500 -19.238278 -19.238278 -0.0022758374 -0.0019976472 -0.0034000204 -0.0014298447 -19.238278 0 1607600 -19.238278 -19.238278 -3.5877647e-05 2.7579452e-05 -4.2313085e-05 -9.2899309e-05 -19.238278 0 1607700 -19.238278 -19.238278 -4.6118058e-07 -1.1292103e-07 -4.6581512e-08 -1.2240392e-06 -19.238278 0 1607790 -19.238278 -19.238278 -2.4883696e-07 -1.9538495e-07 -3.4160445e-07 -2.0952147e-07 -19.238278 0 Loop time of 7.775 on 1 procs for 824 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2381656091 -19.2382778818 -19.2382778818 Force two-norm initial, final = 0.0589523 2.1644e-09 Force max component initial, final = 0.0561483 1.43777e-09 Final line search alpha, max atom move = 1 1.43777e-09 Iterations, force evaluations = 824 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4775 | 7.4775 | 7.4775 | 0.0 | 96.17 Neigh | 0.020452 | 0.020452 | 0.020452 | 0.0 | 0.26 Comm | 0.079355 | 0.079355 | 0.079355 | 0.0 | 1.02 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.0016985 | 0.0016985 | 0.0016985 | 0.0 | 0.02 Other | | 0.1957 | | | 2.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43506 ave 43506 max 43506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43506 Ave neighs/atom = 375.052 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607790 -19.236286 -19.236286 2.4465909 -1.2874451 1.3641003 7.2631174 -19.236286 0 1607800 -19.23631 -19.23631 -1.7876069 1.6019932 -3.8795084 -3.0853056 -19.23631 0 1607900 -19.236318 -19.236318 0.070779955 0.26214951 -0.019614057 -0.030195588 -19.236318 0 1608000 -19.236319 -19.236319 -0.083301355 -0.15332068 0.037973005 -0.13455639 -19.236319 0 1608100 -19.236319 -19.236319 -0.050851594 -0.045125403 -0.010610851 -0.096818528 -19.236319 0 1608200 -19.236319 -19.236319 0.0057534603 0.02298028 -0.017291018 0.011571119 -19.236319 0 1608300 -19.236319 -19.236319 0.002737549 -0.003039835 0.0082767519 0.0029757302 -19.236319 0 1608400 -19.236319 -19.236319 0.0013601188 0.0019062257 0.001299624 0.0008745068 -19.236319 0 1608500 -19.236319 -19.236319 0.00032321689 0.00031481842 0.00031694474 0.00033788751 -19.236319 0 1608600 -19.236319 -19.236319 7.1469327e-06 1.0843563e-05 4.2180009e-06 6.3792344e-06 -19.236319 0 1608700 -19.236319 -19.236319 -8.2479909e-06 -2.749763e-06 1.1332407e-05 -3.3326617e-05 -19.236319 0 1608785 -19.236319 -19.236319 1.1652424e-06 1.191002e-06 9.3115793e-07 1.3735672e-06 -19.236319 0 Loop time of 10.5291 on 1 procs for 995 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2362855303 -19.2363194213 -19.2363194213 Force two-norm initial, final = 0.0320724 8.60054e-09 Force max component initial, final = 0.0305701 5.78123e-09 Final line search alpha, max atom move = 1 5.78123e-09 Iterations, force evaluations = 995 1989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.159 | 10.159 | 10.159 | 0.0 | 96.48 Neigh | 0.0081048 | 0.0081048 | 0.0081048 | 0.0 | 0.08 Comm | 0.12683 | 0.12683 | 0.12683 | 0.0 | 1.20 Output | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.00 Modify | 0.0023305 | 0.0023305 | 0.0023305 | 0.0 | 0.02 Other | | 0.2328 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43650 ave 43650 max 43650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43650 Ave neighs/atom = 376.293 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608785 -19.235988 -19.235988 0.42836855 -0.20892366 0.24008875 1.2539406 -19.235988 0 1608800 -19.235989 -19.235989 -0.14145415 -0.59346396 0.087478194 0.081623308 -19.235989 0 1608900 -19.235989 -19.235989 0.0043763484 0.0092371594 0.0056724055 -0.0017805197 -19.235989 0 1609000 -19.235989 -19.235989 0.00027667682 -0.0010323916 0.00013923837 0.0017231837 -19.235989 0 1609015 -19.235989 -19.235989 -0.00031804204 -2.9212163e-05 -0.00035321582 -0.00057169813 -19.235989 0 Loop time of 3.00856 on 1 procs for 230 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2359883584 -19.2359894026 -19.2359894026 Force two-norm initial, final = 0.00553387 2.93929e-06 Force max component initial, final = 0.0052782 2.40644e-06 Final line search alpha, max atom move = 1 2.40644e-06 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8973 | 2.8973 | 2.8973 | 0.0 | 96.30 Neigh | 0.0019948 | 0.0019948 | 0.0019948 | 0.0 | 0.07 Comm | 0.019067 | 0.019067 | 0.019067 | 0.0 | 0.63 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.02 Other | | 0.08959 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43658 ave 43658 max 43658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43658 Ave neighs/atom = 376.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609015 -19.237275 -19.237275 -1.6566671 0.73194099 -0.9137503 -4.7881919 -19.237275 0 1609100 -19.237289 -19.237289 0.060172019 0.055199935 0.094947512 0.030368611 -19.237289 0 1609200 -19.237289 -19.237289 -0.03344132 -0.025828997 -0.048050197 -0.026444765 -19.237289 0 1609300 -19.237289 -19.237289 0.020854542 0.0089401464 0.019080325 0.034543154 -19.237289 0 1609400 -19.237289 -19.237289 -0.013736336 -0.015151029 -0.0099142625 -0.016143715 -19.237289 0 1609500 -19.237289 -19.237289 0.0049762082 0.0072701038 0.004709681 0.0029488399 -19.237289 0 1609600 -19.237289 -19.237289 -0.00010824874 -6.9635323e-05 -0.00013784898 -0.00011726192 -19.237289 0 1609700 -19.237289 -19.237289 9.2058618e-05 8.4092671e-05 0.00010873337 8.3349817e-05 -19.237289 0 1609800 -19.237289 -19.237289 -5.9066548e-06 -1.1447669e-05 -2.3674532e-06 -3.9048422e-06 -19.237289 0 1609900 -19.237289 -19.237289 3.4362774e-07 1.1275072e-06 6.0705464e-08 -1.5732949e-07 -19.237289 0 1609918 -19.237289 -19.237289 -4.0306286e-08 -4.9369235e-08 -3.7885632e-08 -3.3663991e-08 -19.237289 0 Loop time of 9.64072 on 1 procs for 903 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2372748853 -19.2372893105 -19.2372893105 Force two-norm initial, final = 0.0210538 3.28335e-10 Force max component initial, final = 0.0201552 2.07799e-10 Final line search alpha, max atom move = 1 2.07799e-10 Iterations, force evaluations = 903 1803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3522 | 9.3522 | 9.3522 | 0.0 | 97.01 Neigh | 0.009464 | 0.009464 | 0.009464 | 0.0 | 0.10 Comm | 0.057095 | 0.057095 | 0.057095 | 0.0 | 0.59 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0019546 | 0.0019546 | 0.0019546 | 0.0 | 0.02 Other | | 0.2197 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609918 -19.240148 -19.240148 -3.22436 2.0493175 -1.6830263 -10.039371 -19.240148 0 1610000 -19.240216 -19.240216 0.25105615 0.19395993 0.40764484 0.15156367 -19.240216 0 1610100 -19.240218 -19.240218 0.020429946 0.12954364 -0.02989276 -0.038361044 -19.240218 0 1610200 -19.240218 -19.240218 -0.040236844 -0.047441073 -0.036891236 -0.036378224 -19.240218 0 1610300 -19.240218 -19.240218 0.022718556 0.031787979 -0.00095028088 0.03731797 -19.240218 0 1610400 -19.240218 -19.240218 0.0016628445 0.0042038069 -0.010778281 0.011563007 -19.240218 0 1610500 -19.240218 -19.240218 -0.0020428883 -0.002360762 -0.0061771177 0.0024092149 -19.240218 0 1610600 -19.240218 -19.240218 -0.0020879665 -0.0028592525 -0.0026400448 -0.00076460214 -19.240218 0 1610700 -19.240218 -19.240218 -0.00092184917 -0.002474642 4.7209202e-06 -0.00029562643 -19.240218 0 1610800 -19.240218 -19.240218 -8.5168059e-05 -0.00041165152 -3.1962753e-05 0.00018811009 -19.240218 0 1610900 -19.240218 -19.240218 -1.1546116e-05 -7.8913433e-05 -0.00011874314 0.00016301823 -19.240218 0 1611000 -19.240218 -19.240218 -6.6954364e-05 -4.6805612e-05 -0.00012054071 -3.3516775e-05 -19.240218 0 1611100 -19.240218 -19.240218 -1.6257429e-05 -1.267422e-05 -2.5674471e-05 -1.0423597e-05 -19.240218 0 1611200 -19.240218 -19.240218 -1.0968122e-05 -9.259483e-06 -1.2343443e-05 -1.1301439e-05 -19.240218 0 1611300 -19.240218 -19.240218 -2.3296339e-06 -1.8180622e-06 -1.3557513e-06 -3.8150881e-06 -19.240218 0 1611400 -19.240218 -19.240218 3.191473e-07 4.2604907e-07 1.8171706e-07 3.4967575e-07 -19.240218 0 1611500 -19.240218 -19.240218 2.0945761e-08 -8.9066635e-08 1.2943018e-07 2.2473737e-08 -19.240218 0 1611600 -19.240218 -19.240218 1.182627e-07 1.569425e-07 6.6174189e-08 1.316714e-07 -19.240218 0 1611700 -19.240218 -19.240218 -1.1448485e-08 -1.2136787e-08 -7.5187059e-09 -1.4689961e-08 -19.240218 0 1611800 -19.240218 -19.240218 -4.8680197e-09 -6.3740689e-09 -4.0160145e-09 -4.2139756e-09 -19.240218 0 1611872 -19.240218 -19.240218 1.1724014e-09 1.8505533e-09 -8.1993479e-10 2.4865857e-09 -19.240218 0 Loop time of 18.2837 on 1 procs for 1954 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2401475665 -19.2402175873 -19.2402175873 Force two-norm initial, final = 0.0444152 1.35653e-11 Force max component initial, final = 0.0422569 1.04665e-11 Final line search alpha, max atom move = 1 1.04665e-11 Iterations, force evaluations = 1954 3901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.626 | 17.626 | 17.626 | 0.0 | 96.40 Neigh | 0.031656 | 0.031656 | 0.031656 | 0.0 | 0.17 Comm | 0.18119 | 0.18119 | 0.18119 | 0.0 | 0.99 Output | 0.013119 | 0.013119 | 0.013119 | 0.0 | 0.07 Modify | 0.0048034 | 0.0048034 | 0.0048034 | 0.0 | 0.03 Other | | 0.4272 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611872 -19.244574 -19.244574 -5.2026707 2.5382209 -2.9043336 -15.2419 -19.244574 0 1611900 -19.244726 -19.244726 1.7812744 -1.4238682 1.9043307 4.8633607 -19.244726 0 1612000 -19.24474 -19.24474 -0.16345913 -0.19377111 -0.17313539 -0.12347089 -19.24474 0 1612100 -19.24474 -19.24474 0.033356264 0.020407333 0.033133366 0.046528092 -19.24474 0 1612200 -19.24474 -19.24474 -0.024610459 -0.02337304 0.0048844911 -0.055342829 -19.24474 0 1612300 -19.24474 -19.24474 0.0027945044 0.0024835543 0.0038791803 0.0020207787 -19.24474 0 1612400 -19.24474 -19.24474 0.0010668439 0.0012162584 0.0015746208 0.00040965252 -19.24474 0 1612500 -19.24474 -19.24474 0.00085795412 0.0021082458 0.0012169795 -0.00075136289 -19.24474 0 1612578 -19.24474 -19.24474 -2.3023917e-07 -5.2703232e-07 -4.0404572e-07 2.4036053e-07 -19.24474 0 Loop time of 6.68077 on 1 procs for 706 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2445736269 -19.2447403811 -19.2447403811 Force two-norm initial, final = 0.0672608 2.47453e-07 Force max component initial, final = 0.0641476 4.65734e-08 Final line search alpha, max atom move = 0.5 2.32867e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4168 | 6.4168 | 6.4168 | 0.0 | 96.05 Neigh | 0.02052 | 0.02052 | 0.02052 | 0.0 | 0.31 Comm | 0.074554 | 0.074554 | 0.074554 | 0.0 | 1.12 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.0016546 | 0.0016546 | 0.0016546 | 0.0 | 0.02 Other | | 0.167 | | | 2.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612578 -19.250466 -19.250466 -6.8522885 3.5190004 -4.0585684 -20.017297 -19.250466 0 1612600 -19.250726 -19.250726 3.3516269 4.9080413 2.3273097 2.8195296 -19.250726 0 1612700 -19.250754 -19.250754 -0.52990183 -0.80554457 -0.12310692 -0.661054 -19.250754 0 1612800 -19.250755 -19.250755 0.030979673 0.071956912 -0.0051387912 0.026120899 -19.250755 0 1612900 -19.250755 -19.250755 -0.048273234 -0.012958032 -0.10625733 -0.025604343 -19.250755 0 1613000 -19.250755 -19.250755 0.010278137 0.015200562 0.0067463103 0.0088875382 -19.250755 0 1613100 -19.250755 -19.250755 0.003241066 0.0066311196 0.0085263073 -0.0054342288 -19.250755 0 1613200 -19.250755 -19.250755 -2.9511094e-05 0.00021421487 0.00021871214 -0.00052146029 -19.250755 0 1613284 -19.250755 -19.250755 -1.6569353e-07 -5.7041746e-06 8.5594789e-06 -3.3523849e-06 -19.250755 0 Loop time of 6.43219 on 1 procs for 706 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2504664168 -19.2507547233 -19.2507547233 Force two-norm initial, final = 0.0886378 3.53642e-07 Force max component initial, final = 0.0842301 6.69961e-08 Final line search alpha, max atom move = 0.5 3.3498e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1931 | 6.1931 | 6.1931 | 0.0 | 96.28 Neigh | 0.027212 | 0.027212 | 0.027212 | 0.0 | 0.42 Comm | 0.045977 | 0.045977 | 0.045977 | 0.0 | 0.71 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0017066 | 0.0017066 | 0.0017066 | 0.0 | 0.03 Other | | 0.164 | | | 2.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613284 -19.257641 -19.257641 -8.3974836 4.2560143 -5.1524335 -24.296031 -19.257641 0 1613300 -19.257989 -19.257989 -0.65976457 -4.6613121 2.2522025 0.42981581 -19.257989 0 1613400 -19.258064 -19.258064 -0.013023044 0.045679429 -0.01884264 -0.065905921 -19.258064 0 1613500 -19.258064 -19.258064 -0.0051963611 -0.017512786 0.025124319 -0.023200616 -19.258064 0 1613600 -19.258064 -19.258064 -0.057356038 -0.051774975 -0.12921164 0.0089184986 -19.258064 0 1613700 -19.258064 -19.258064 -0.0064772963 0.0094453656 0.0048040798 -0.033681334 -19.258064 0 1613800 -19.258064 -19.258064 -0.00011576196 -0.00021014998 -0.002687278 0.0025501421 -19.258064 0 1613900 -19.258064 -19.258064 0.0011338323 0.00032333885 0.0032804112 -0.00020225321 -19.258064 0 1613990 -19.258064 -19.258064 -1.601103e-08 -2.1557733e-06 1.0754483e-06 1.0322919e-06 -19.258064 0 Loop time of 7.71627 on 1 procs for 706 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2576414952 -19.2580642547 -19.2580642547 Force two-norm initial, final = 0.107701 1.30555e-07 Force max component initial, final = 0.10221 3.22366e-08 Final line search alpha, max atom move = 0.5 1.61183e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2884 | 7.2884 | 7.2884 | 0.0 | 94.45 Neigh | 0.049329 | 0.049329 | 0.049329 | 0.0 | 0.64 Comm | 0.13341 | 0.13341 | 0.13341 | 0.0 | 1.73 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.0016925 | 0.0016925 | 0.0016925 | 0.0 | 0.02 Other | | 0.2431 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43530 ave 43530 max 43530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43530 Ave neighs/atom = 375.259 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613990 -19.26576 -19.26576 -9.3991085 5.0658258 -6.2410262 -27.022125 -19.26576 0 1614000 -19.266112 -19.266112 1.2806551 2.3772304 4.1813335 -2.7165988 -19.266112 0 1614100 -19.266288 -19.266288 0.2545712 0.20394404 0.072775596 0.48699395 -19.266288 0 1614200 -19.266291 -19.266291 0.103525 0.065028643 0.13516259 0.11038377 -19.266291 0 1614300 -19.266291 -19.266291 -0.11242316 -0.07355534 -0.14952831 -0.11418584 -19.266291 0 1614400 -19.266291 -19.266291 -0.0015760122 -0.00066662482 -0.0013966015 -0.0026648103 -19.266291 0 1614500 -19.266291 -19.266291 -0.00010713486 0.0018599916 -0.0010640929 -0.0011173033 -19.266291 0 1614600 -19.266291 -19.266291 0.00067600355 0.0021461863 -0.00059849186 0.00048031625 -19.266291 0 1614618 -19.266291 -19.266291 -0.0010611237 -0.0017860649 -0.0003890838 -0.0010082223 -19.266291 0 Loop time of 5.96547 on 1 procs for 628 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2657602752 -19.2662910496 -19.2662910496 Force two-norm initial, final = 0.120446 8.90865e-06 Force max component initial, final = 0.113646 7.50837e-06 Final line search alpha, max atom move = 1 7.50837e-06 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6882 | 5.6882 | 5.6882 | 0.0 | 95.35 Neigh | 0.060992 | 0.060992 | 0.060992 | 0.0 | 1.02 Comm | 0.041877 | 0.041877 | 0.041877 | 0.0 | 0.70 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.0014153 | 0.0014153 | 0.0014153 | 0.0 | 0.02 Other | | 0.1727 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43562 ave 43562 max 43562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43562 Ave neighs/atom = 375.534 Neighbor list builds = 33 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614618 -19.274179 -19.274179 -9.3306319 6.0416043 -6.9095907 -27.123909 -19.274179 0 1614700 -19.2747 -19.2747 0.33463706 0.55445989 0.34446544 0.10498584 -19.2747 0 1614800 -19.274723 -19.274723 -0.16019935 -0.26192611 -0.33549465 0.11682271 -19.274723 0 1614900 -19.274725 -19.274725 -0.032001044 0.08641341 -0.1205709 -0.061845643 -19.274725 0 1615000 -19.274726 -19.274726 0.025042735 0.013865666 0.10727588 -0.046013341 -19.274726 0 1615100 -19.274726 -19.274726 -0.015307037 -0.011108525 0.00094656754 -0.035759154 -19.274726 0 1615200 -19.274726 -19.274726 -0.011604256 -0.018095104 -0.01331661 -0.0034010528 -19.274726 0 1615300 -19.274726 -19.274726 -0.00017848473 0.00065471792 -0.0029370088 0.0017468367 -19.274726 0 1615400 -19.274726 -19.274726 3.5760525e-05 0.00040644025 -0.00014229219 -0.00015686649 -19.274726 0 1615500 -19.274726 -19.274726 -1.3801256e-07 8.298956e-07 -9.8608055e-07 -2.5785273e-07 -19.274726 0 1615600 -19.274726 -19.274726 -4.8934393e-09 -2.1362702e-08 -6.0755607e-08 6.7437991e-08 -19.274726 0 1615685 -19.274726 -19.274726 -2.4032941e-11 -6.7431168e-11 2.0605447e-10 -2.1072213e-10 -19.274726 0 Loop time of 11.5547 on 1 procs for 1067 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2741786703 -19.2747257582 -19.2747257582 Force two-norm initial, final = 0.122313 2.01836e-11 Force max component initial, final = 0.114038 4.44667e-12 Final line search alpha, max atom move = 0.5 2.22334e-12 Iterations, force evaluations = 1067 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.76 | 10.76 | 10.76 | 0.0 | 93.12 Neigh | 0.12663 | 0.12663 | 0.12663 | 0.0 | 1.10 Comm | 0.16085 | 0.16085 | 0.16085 | 0.0 | 1.39 Output | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.00 Modify | 0.030128 | 0.030128 | 0.030128 | 0.0 | 0.26 Other | | 0.4768 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43554 ave 43554 max 43554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43554 Ave neighs/atom = 375.466 Neighbor list builds = 65 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615685 -19.281776 -19.281776 -8.4154952 6.614454 -7.491671 -24.369268 -19.281776 0 1615700 -19.282135 -19.282135 0.87293249 1.0480709 0.58314307 0.9875835 -19.282135 0 1615800 -19.282214 -19.282214 0.39954819 0.3712448 0.43336649 0.39403329 -19.282214 0 1615900 -19.282214 -19.282214 0.018894106 0.00075901128 0.031410471 0.024512837 -19.282214 0 1616000 -19.282214 -19.282214 -0.019147722 0.018280434 -0.037094495 -0.038629104 -19.282214 0 1616100 -19.282214 -19.282214 -0.0052171058 -0.0080134019 -0.0021416232 -0.0054962922 -19.282214 0 1616200 -19.282214 -19.282214 -0.0033355813 0.0030553366 -0.011410054 -0.0016520262 -19.282214 0 1616300 -19.282214 -19.282214 -0.00010080281 -4.2966992e-05 -0.00014525057 -0.00011419087 -19.282214 0 1616394 -19.282214 -19.282214 2.227778e-07 -5.9069955e-06 7.4053878e-06 -8.3005886e-07 -19.282214 0 Loop time of 7.0087 on 1 procs for 709 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2817761898 -19.2822138423 -19.2822138423 Force two-norm initial, final = 0.112377 1.84745e-07 Force max component initial, final = 0.102426 3.82582e-08 Final line search alpha, max atom move = 0.5 1.91291e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.713 | 6.713 | 6.713 | 0.0 | 95.78 Neigh | 0.10066 | 0.10066 | 0.10066 | 0.0 | 1.44 Comm | 0.059329 | 0.059329 | 0.059329 | 0.0 | 0.85 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0013325 | 0.0013325 | 0.0013325 | 0.0 | 0.02 Other | | 0.1341 | | | 1.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43616 ave 43616 max 43616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43616 Ave neighs/atom = 376 Neighbor list builds = 39 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616394 -19.286982 -19.286982 -5.5283503 7.1297207 -7.5263951 -16.188377 -19.286982 0 1616400 -19.287113 -19.287113 1.5733197 -0.5435098 0.31776367 4.9457053 -19.287113 0 1616500 -19.287179 -19.287179 0.12180965 0.030851985 0.14197951 0.19259744 -19.287179 0 1616600 -19.287182 -19.287182 -0.082525482 -0.071940521 -0.068491034 -0.10714489 -19.287182 0 1616700 -19.287182 -19.287182 0.048688895 0.017210404 0.034129472 0.094726807 -19.287182 0 1616800 -19.287182 -19.287182 -0.00434644 0.0037121254 -0.036446453 0.019695008 -19.287182 0 1616844 -19.287182 -19.287182 -2.8619226e-05 -5.2959022e-05 3.2789086e-05 -6.5687741e-05 -19.287182 0 Loop time of 3.79395 on 1 procs for 450 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2869823003 -19.287181945 -19.287181945 Force two-norm initial, final = 0.081835 1.08744e-06 Force max component initial, final = 0.0680226 2.76031e-07 Final line search alpha, max atom move = 1 2.76031e-07 Iterations, force evaluations = 450 899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6055 | 3.6055 | 3.6055 | 0.0 | 95.03 Neigh | 0.044604 | 0.044604 | 0.044604 | 0.0 | 1.18 Comm | 0.042961 | 0.042961 | 0.042961 | 0.0 | 1.13 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.02 Other | | 0.09986 | | | 2.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43616 ave 43616 max 43616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43616 Ave neighs/atom = 376 Neighbor list builds = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616844 -19.287974 -19.287974 -0.80549417 7.3616448 -6.8134921 -2.9646353 -19.287974 0 1616900 -19.287985 -19.287985 -0.019404252 0.034844326 -0.071771872 -0.021285209 -19.287985 0 1617000 -19.287985 -19.287985 0.0024054927 0.0037786111 0.001314155 0.0021237122 -19.287985 0 1617100 -19.287985 -19.287985 -0.00321133 -0.0011555555 -0.0046057545 -0.0038726801 -19.287985 0 1617200 -19.287985 -19.287985 -2.1568839e-05 0.00100632 -0.0010028147 -6.8211793e-05 -19.287985 0 1617300 -19.287985 -19.287985 -1.1929396e-06 -1.7298675e-05 -5.3984079e-06 1.9118264e-05 -19.287985 0 1617400 -19.287985 -19.287985 -8.0308967e-09 2.7323712e-08 1.3086264e-07 -1.8227904e-07 -19.287985 0 1617500 -19.287985 -19.287985 6.7824368e-10 1.6942247e-09 3.2383118e-10 1.6675211e-11 -19.287985 0 1617503 -19.287985 -19.287985 -3.6295938e-09 -2.982612e-08 -7.3114861e-09 2.6248824e-08 -19.287985 0 Loop time of 5.15533 on 1 procs for 659 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2879737093 -19.2879848396 -19.2879848396 Force two-norm initial, final = 0.0440107 1.7055e-10 Force max component initial, final = 0.030928 1.25283e-10 Final line search alpha, max atom move = 1 1.25283e-10 Iterations, force evaluations = 659 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9947 | 4.9947 | 4.9947 | 0.0 | 96.89 Neigh | 0.0070581 | 0.0070581 | 0.0070581 | 0.0 | 0.14 Comm | 0.036701 | 0.036701 | 0.036701 | 0.0 | 0.71 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.001193 | 0.001193 | 0.001193 | 0.0 | 0.02 Other | | 0.1154 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43576 ave 43576 max 43576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43576 Ave neighs/atom = 375.655 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617503 -19.283549 -19.283549 5.2738791 6.8639496 -5.3903913 14.348079 -19.283549 0 1617600 -19.283687 -19.283687 0.061786708 -0.17736516 0.58586928 -0.223144 -19.283687 0 1617700 -19.28369 -19.28369 -0.29777402 -0.30160739 -0.030837932 -0.56087674 -19.28369 0 1617800 -19.283691 -19.283691 -0.057132468 -0.079664965 0.076017578 -0.16775001 -19.283691 0 1617900 -19.283691 -19.283691 0.0087758052 0.0094035804 0.0064179205 0.010505915 -19.283691 0 1618000 -19.283691 -19.283691 -7.5249096e-06 -0.003317404 -0.0019807265 0.0052755558 -19.283691 0 1618100 -19.283691 -19.283691 0.0010336157 0.00081640616 0.00024450323 0.0020399376 -19.283691 0 1618200 -19.283691 -19.283691 1.3272735e-05 1.0287716e-05 1.8618154e-05 1.0912337e-05 -19.283691 0 1618205 -19.283691 -19.283691 -3.1523557e-06 -7.7638095e-07 -3.6552397e-06 -5.0254464e-06 -19.283691 0 Loop time of 6.58995 on 1 procs for 702 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2835487696 -19.2836912621 -19.2836912621 Force two-norm initial, final = 0.0715163 3.99852e-08 Force max component initial, final = 0.0602782 2.11119e-08 Final line search alpha, max atom move = 1 2.11119e-08 Iterations, force evaluations = 702 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3293 | 6.3293 | 6.3293 | 0.0 | 96.04 Neigh | 0.01489 | 0.01489 | 0.01489 | 0.0 | 0.23 Comm | 0.071043 | 0.071043 | 0.071043 | 0.0 | 1.08 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0013909 | 0.0013909 | 0.0013909 | 0.0 | 0.02 Other | | 0.1731 | | | 2.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43528 ave 43528 max 43528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43528 Ave neighs/atom = 375.241 Neighbor list builds = 15 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618205 -19.274037 -19.274037 11.454811 5.712751 -3.5138161 32.165498 -19.274037 0 1618300 -19.274693 -19.274693 0.54901025 0.80538657 -0.1994426 1.0410868 -19.274693 0 1618400 -19.274697 -19.274697 -0.12936447 0.17892622 -0.33233065 -0.23468899 -19.274697 0 1618500 -19.274699 -19.274699 0.30443912 0.10229169 0.44158776 0.36943792 -19.274699 0 1618600 -19.2747 -19.2747 -0.058051007 -0.039008598 -0.1137166 -0.021427823 -19.2747 0 1618700 -19.2747 -19.2747 0.0060717887 0.0073991125 0.007528247 0.0032880068 -19.2747 0 1618800 -19.2747 -19.2747 -2.706503e-05 -0.00026000484 -3.5008562e-05 0.00021381832 -19.2747 0 1618900 -19.2747 -19.2747 -5.7643014e-06 -4.4437894e-06 -6.6113954e-06 -6.2377194e-06 -19.2747 0 1618911 -19.2747 -19.2747 5.5723642e-09 6.2784302e-08 -2.2992616e-08 -2.3074593e-08 -19.2747 0 Loop time of 6.91167 on 1 procs for 706 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2740370078 -19.274699719 -19.274699719 Force two-norm initial, final = 0.140485 1.36725e-08 Force max component initial, final = 0.135152 2.86432e-09 Final line search alpha, max atom move = 0.5 1.43216e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6038 | 6.6038 | 6.6038 | 0.0 | 95.55 Neigh | 0.062951 | 0.062951 | 0.062951 | 0.0 | 0.91 Comm | 0.058093 | 0.058093 | 0.058093 | 0.0 | 0.84 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.001441 | 0.001441 | 0.001441 | 0.0 | 0.02 Other | | 0.1852 | | | 2.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43490 ave 43490 max 43490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43490 Ave neighs/atom = 374.914 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618911 -19.261231 -19.261231 15.967227 3.7416515 -1.8695343 46.029565 -19.261231 0 1619000 -19.262499 -19.262499 0.71366214 1.0422962 0.58048138 0.51820881 -19.262499 0 1619100 -19.262509 -19.262509 -0.063366707 -0.093286463 -0.07036328 -0.026450377 -19.262509 0 1619200 -19.26251 -19.26251 -0.025067772 -0.01217807 5.2033164e-05 -0.063077278 -19.26251 0 1619300 -19.26251 -19.26251 -0.00020117117 -0.0014502638 0.0011818417 -0.00033509145 -19.26251 0 1619400 -19.26251 -19.26251 -0.00016192681 -0.0011639247 0.00017765877 0.00050048548 -19.26251 0 1619500 -19.26251 -19.26251 -0.00052316912 0.0010493652 -0.0022716473 -0.00034722523 -19.26251 0 1619600 -19.26251 -19.26251 -0.00023018703 -0.00049520698 0.00035777347 -0.00055312758 -19.26251 0 1619700 -19.26251 -19.26251 2.6668371e-05 1.9791983e-05 3.9623146e-05 2.0589984e-05 -19.26251 0 1619760 -19.26251 -19.26251 -4.9655146e-06 -2.7840084e-05 3.7139529e-05 -2.4195989e-05 -19.26251 0 Loop time of 8.75634 on 1 procs for 849 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2612308967 -19.2625097015 -19.2625097015 Force two-norm initial, final = 0.197712 2.20908e-07 Force max component initial, final = 0.193467 1.56171e-07 Final line search alpha, max atom move = 1 1.56171e-07 Iterations, force evaluations = 849 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.367 | 8.367 | 8.367 | 0.0 | 95.55 Neigh | 0.092832 | 0.092832 | 0.092832 | 0.0 | 1.06 Comm | 0.05389 | 0.05389 | 0.05389 | 0.0 | 0.62 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.0016952 | 0.0016952 | 0.0016952 | 0.0 | 0.02 Other | | 0.2406 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619760 -19.247219 -19.247219 17.982338 1.3306631 -0.48376481 53.100115 -19.247219 0 1619800 -19.248788 -19.248788 -0.54160248 3.5866188 -1.887065 -3.3243613 -19.248788 0 1619900 -19.248872 -19.248872 -0.48234867 -0.060715558 -0.79839615 -0.58793431 -19.248872 0 1620000 -19.248877 -19.248877 0.062675199 0.37243062 -0.13794434 -0.04646069 -19.248877 0 1620100 -19.248879 -19.248879 0.15653523 0.1142782 0.40222824 -0.046900759 -19.248879 0 1620200 -19.248881 -19.248881 0.10076729 0.16792268 0.031575046 0.10280414 -19.248881 0 1620300 -19.248881 -19.248881 -0.00037721779 -0.0014657871 0.00083605477 -0.00050192109 -19.248881 0 1620400 -19.248881 -19.248881 -0.00061909096 -0.0018912869 -0.0047506005 0.0047846146 -19.248881 0 1620500 -19.248881 -19.248881 -0.00023664383 -0.00053564727 -0.00012103336 -5.3250856e-05 -19.248881 0 1620600 -19.248881 -19.248881 5.3075711e-05 8.9771216e-05 7.9550003e-05 -1.0094086e-05 -19.248881 0 1620642 -19.248881 -19.248881 1.346827e-06 1.7779598e-06 2.7332098e-07 1.9892001e-06 -19.248881 0 Loop time of 6.9891 on 1 procs for 882 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2472191602 -19.2488809315 -19.2488809315 Force two-norm initial, final = 0.227325 1.84432e-08 Force max component initial, final = 0.223285 8.36387e-09 Final line search alpha, max atom move = 0.5 4.18194e-09 Iterations, force evaluations = 882 1763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6628 | 6.6628 | 6.6628 | 0.0 | 95.33 Neigh | 0.14592 | 0.14592 | 0.14592 | 0.0 | 2.09 Comm | 0.049029 | 0.049029 | 0.049029 | 0.0 | 0.70 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.0015504 | 0.0015504 | 0.0015504 | 0.0 | 0.02 Other | | 0.1295 | | | 1.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43490 ave 43490 max 43490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43490 Ave neighs/atom = 374.914 Neighbor list builds = 52 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620642 -19.233512 -19.233512 18.242413 -0.54266507 0.36620868 54.903694 -19.233512 0 1620700 -19.235173 -19.235173 2.1439796 3.52047 2.2326347 0.67883396 -19.235173 0 1620800 -19.235236 -19.235236 -0.25172342 -0.42624946 0.012759355 -0.34168016 -19.235236 0 1620900 -19.235237 -19.235237 -0.0019178998 -0.010495688 -0.0025476073 0.0072895955 -19.235237 0 1621000 -19.235237 -19.235237 0.0079965635 -0.0011992575 0.0094833661 0.015705582 -19.235237 0 1621100 -19.235237 -19.235237 -0.00039532951 -0.00011685866 -0.00051484031 -0.00055428956 -19.235237 0 1621200 -19.235237 -19.235237 -0.0016880664 -0.003530554 -0.00031110938 -0.0012225357 -19.235237 0 1621300 -19.235237 -19.235237 -3.8384927e-05 -1.2476932e-05 -0.00017783784 7.5159989e-05 -19.235237 0 1621346 -19.235237 -19.235237 3.4443186e-06 -3.6696107e-05 4.2885484e-05 4.1435784e-06 -19.235237 0 Loop time of 5.74137 on 1 procs for 704 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2335120925 -19.2352369116 -19.2352369116 Force two-norm initial, final = 0.234989 4.46473e-07 Force max component initial, final = 0.23099 1.80515e-07 Final line search alpha, max atom move = 0.5 9.02574e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4029 | 5.4029 | 5.4029 | 0.0 | 94.10 Neigh | 0.11623 | 0.11623 | 0.11623 | 0.0 | 2.02 Comm | 0.11608 | 0.11608 | 0.11608 | 0.0 | 2.02 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.0012867 | 0.0012867 | 0.0012867 | 0.0 | 0.02 Other | | 0.1047 | | | 1.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 84 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621346 -19.22088 -19.22088 17.385708 -1.4747406 0.70207151 52.929792 -19.22088 0 1621400 -19.222383 -19.222383 2.181182 4.5336731 7.9066141 -5.8967411 -19.222383 0 1621500 -19.222455 -19.222455 0.022505409 0.034890485 0.029446291 0.0031794499 -19.222455 0 1621600 -19.222456 -19.222456 -0.0091663808 -0.013185155 -0.031632176 0.017318189 -19.222456 0 1621700 -19.222456 -19.222456 -0.0177831 -0.017146398 -0.019389688 -0.016813214 -19.222456 0 1621800 -19.222456 -19.222456 0.00099688288 0.00085180012 0.00054171041 0.0015971381 -19.222456 0 1621900 -19.222456 -19.222456 0.00011398543 0.00020889592 0.00010877578 2.4284601e-05 -19.222456 0 1621967 -19.222456 -19.222456 -0.00024220647 -0.00053800114 -0.00014724647 -4.1371803e-05 -19.222456 0 Loop time of 4.96433 on 1 procs for 621 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.220879514 -19.2224556054 -19.2224556054 Force two-norm initial, final = 0.226613 2.36338e-06 Force max component initial, final = 0.222807 2.26618e-06 Final line search alpha, max atom move = 1 2.26618e-06 Iterations, force evaluations = 621 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7631 | 4.7631 | 4.7631 | 0.0 | 95.95 Neigh | 0.04669 | 0.04669 | 0.04669 | 0.0 | 0.94 Comm | 0.036477 | 0.036477 | 0.036477 | 0.0 | 0.73 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.02 Other | | 0.1168 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621967 -19.209717 -19.209717 15.770188 -2.1638338 0.86162474 48.612772 -19.209717 0 1622000 -19.210901 -19.210901 -4.0032907 -8.4089809 0.095031111 -3.6959224 -19.210901 0 1622100 -19.211023 -19.211023 -0.038698193 -0.078849738 0.01163766 -0.0488825 -19.211023 0 1622200 -19.211026 -19.211026 0.13085764 0.15262223 0.14593464 0.094016052 -19.211026 0 1622300 -19.211026 -19.211026 -0.043414758 -0.051783948 -0.020366562 -0.058093764 -19.211026 0 1622400 -19.211027 -19.211027 -0.0045475975 0.0011577188 -0.0044476763 -0.010352835 -19.211027 0 1622500 -19.211027 -19.211027 -0.0018628513 0.00014106992 0.001561823 -0.0072914468 -19.211027 0 1622600 -19.211027 -19.211027 -7.1168832e-06 -2.2399245e-06 -2.6533209e-07 -1.8845393e-05 -19.211027 0 1622700 -19.211027 -19.211027 -4.68199e-07 -1.8520323e-06 1.0012965e-06 -5.5386113e-07 -19.211027 0 1622800 -19.211027 -19.211027 -8.0303196e-07 -2.2199298e-06 6.9438413e-07 -8.8355022e-07 -19.211027 0 1622894 -19.211027 -19.211027 1.0577621e-06 1.9739961e-06 1.2797914e-07 1.0713112e-06 -19.211027 0 Loop time of 7.95008 on 1 procs for 927 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2097170836 -19.2110266934 -19.2110266934 Force two-norm initial, final = 0.208236 9.56733e-09 Force max component initial, final = 0.204746 8.31894e-09 Final line search alpha, max atom move = 1 8.31894e-09 Iterations, force evaluations = 927 1851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6562 | 7.6562 | 7.6562 | 0.0 | 96.30 Neigh | 0.042554 | 0.042554 | 0.042554 | 0.0 | 0.54 Comm | 0.053989 | 0.053989 | 0.053989 | 0.0 | 0.68 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.0014997 | 0.0014997 | 0.0014997 | 0.0 | 0.02 Other | | 0.1956 | | | 2.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622894 -19.200148 -19.200148 13.590865 -2.5370665 1.0306924 42.27897 -19.200148 0 1622900 -19.200824 -19.200824 -6.5401189 -12.898391 -14.203958 7.4819918 -19.200824 0 1623000 -19.201141 -19.201141 0.32291815 0.42944076 0.30477863 0.23453505 -19.201141 0 1623100 -19.201152 -19.201152 0.02143137 -0.0043970892 0.047788183 0.020903017 -19.201152 0 1623200 -19.201152 -19.201152 -0.0071500801 -0.0063210568 -0.0073233258 -0.0078058578 -19.201152 0 1623300 -19.201152 -19.201152 -0.0010397978 -0.0054615832 0.010501045 -0.0081588556 -19.201152 0 1623354 -19.201152 -19.201152 0.00028215011 0.0011083435 0.00056351254 -0.0008254057 -19.201152 0 Loop time of 4.03662 on 1 procs for 460 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2001479342 -19.2011517789 -19.2011517789 Force two-norm initial, final = 0.181331 6.5479e-06 Force max component initial, final = 0.178161 4.6729e-06 Final line search alpha, max atom move = 1 4.6729e-06 Iterations, force evaluations = 460 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.774 | 3.774 | 3.774 | 0.0 | 93.49 Neigh | 0.10181 | 0.10181 | 0.10181 | 0.0 | 2.52 Comm | 0.027902 | 0.027902 | 0.027902 | 0.0 | 0.69 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.00 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.02 Other | | 0.1321 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623354 -19.192144 -19.192144 11.285405 -2.7386074 0.85475349 35.74007 -19.192144 0 1623400 -19.192824 -19.192824 -0.53907874 -1.4717576 -5.1061242 4.9606456 -19.192824 0 1623500 -19.192865 -19.192865 0.15264707 0.15117185 0.25163552 0.055133835 -19.192865 0 1623600 -19.192867 -19.192867 -0.0018005474 0.025911942 -0.069899715 0.03858613 -19.192867 0 1623700 -19.192867 -19.192867 0.00067454448 -0.018543697 0.0045434884 0.016023842 -19.192867 0 1623800 -19.192867 -19.192867 -0.00031043046 -0.00010907388 -0.0013494465 0.000527229 -19.192867 0 1623900 -19.192867 -19.192867 -0.0013563008 0.001001651 -0.0015263141 -0.0035442392 -19.192867 0 1623961 -19.192867 -19.192867 -9.0153177e-05 -0.00022503913 -6.1046223e-05 1.5625827e-05 -19.192867 0 Loop time of 5.10364 on 1 procs for 607 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1921441874 -19.1928672134 -19.1928672134 Force two-norm initial, final = 0.153474 1.13846e-06 Force max component initial, final = 0.150675 9.49152e-07 Final line search alpha, max atom move = 1 9.49152e-07 Iterations, force evaluations = 607 1213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8722 | 4.8722 | 4.8722 | 0.0 | 95.46 Neigh | 0.065585 | 0.065585 | 0.065585 | 0.0 | 1.29 Comm | 0.057254 | 0.057254 | 0.057254 | 0.0 | 1.12 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.0011516 | 0.0011516 | 0.0011516 | 0.0 | 0.02 Other | | 0.1073 | | | 2.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623961 -19.185659 -19.185659 9.0016431 -2.5859791 0.62433198 28.966576 -19.185659 0 1624000 -19.186108 -19.186108 0.36499497 3.3593935 -2.4182244 0.1538158 -19.186108 0 1624100 -19.186143 -19.186143 -0.037804127 -0.15738976 0.37933567 -0.3353583 -19.186143 0 1624200 -19.186143 -19.186143 -0.016519996 -0.02558747 -0.015316018 -0.0086565005 -19.186143 0 1624300 -19.186143 -19.186143 -0.017832471 0.017342475 -0.05737766 -0.013462228 -19.186143 0 1624400 -19.186143 -19.186143 0.052028348 0.021069062 0.074433682 0.060582301 -19.186143 0 1624500 -19.186143 -19.186143 -0.0017442853 0.00082914037 -0.0021579768 -0.0039040196 -19.186143 0 1624600 -19.186143 -19.186143 0.0011021901 0.0015703762 3.1470994e-05 0.0017047231 -19.186143 0 1624700 -19.186143 -19.186143 0.00045255517 -0.0015289802 0.0023025642 0.00058408158 -19.186143 0 1624756 -19.186143 -19.186143 0.00037819449 0.0008921851 0.00055958379 -0.00031718542 -19.186143 0 Loop time of 7.29356 on 1 procs for 795 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1856586538 -19.1861434604 -19.1861434604 Force two-norm initial, final = 0.124539 4.89069e-06 Force max component initial, final = 0.122167 3.76416e-06 Final line search alpha, max atom move = 1 3.76416e-06 Iterations, force evaluations = 795 1587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0081 | 7.0081 | 7.0081 | 0.0 | 96.09 Neigh | 0.057544 | 0.057544 | 0.057544 | 0.0 | 0.79 Comm | 0.048249 | 0.048249 | 0.048249 | 0.0 | 0.66 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.0014837 | 0.0014837 | 0.0014837 | 0.0 | 0.02 Other | | 0.1779 | | | 2.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624756 -19.180639 -19.180639 7.0100377 -2.0292208 0.57667314 22.482661 -19.180639 0 1624800 -19.180916 -19.180916 -0.18416853 -0.43970559 -0.35908018 0.24628016 -19.180916 0 1624900 -19.180934 -19.180934 -0.029804195 -0.019912807 -0.048782529 -0.020717249 -19.180934 0 1625000 -19.180935 -19.180935 -0.02640857 0.01935328 -0.067730641 -0.030848347 -19.180935 0 1625100 -19.180935 -19.180935 -0.011130074 0.0033894328 -0.021317824 -0.015461832 -19.180935 0 1625200 -19.180935 -19.180935 -0.00087989051 -0.0050514837 0.0027780238 -0.0003662117 -19.180935 0 1625300 -19.180935 -19.180935 -0.00045377056 0.0011585004 -0.00017098483 -0.0023488273 -19.180935 0 1625400 -19.180935 -19.180935 -0.00043972213 -0.00070548922 -0.00075429639 0.00014061921 -19.180935 0 1625500 -19.180935 -19.180935 -1.1278608e-05 -3.4706834e-05 1.6245794e-05 -1.5374783e-05 -19.180935 0 1625585 -19.180935 -19.180935 8.6854788e-09 -4.4409283e-08 1.7661776e-08 5.2803943e-08 -19.180935 0 Loop time of 8.1233 on 1 procs for 829 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1806394831 -19.1809347011 -19.1809347011 Force two-norm initial, final = 0.0966886 3.26868e-10 Force max component initial, final = 0.094852 2.22775e-10 Final line search alpha, max atom move = 0.5 1.11387e-10 Iterations, force evaluations = 829 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8273 | 7.8273 | 7.8273 | 0.0 | 96.36 Neigh | 0.032444 | 0.032444 | 0.032444 | 0.0 | 0.40 Comm | 0.073193 | 0.073193 | 0.073193 | 0.0 | 0.90 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.00 Modify | 0.0016212 | 0.0016212 | 0.0016212 | 0.0 | 0.02 Other | | 0.1885 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625585 -19.177032 -19.177032 5.0299727 -1.624654 0.48440371 16.230168 -19.177032 0 1625600 -19.177155 -19.177155 -0.91464101 -2.0239998 -0.6216223 -0.098300958 -19.177155 0 1625700 -19.177186 -19.177186 0.040311171 0.11787967 -0.082107107 0.085160947 -19.177186 0 1625800 -19.177187 -19.177187 0.020948597 0.027815668 0.024146814 0.010883308 -19.177187 0 1625900 -19.177187 -19.177187 -0.0016274119 -0.026880605 -0.011629408 0.033627778 -19.177187 0 1626000 -19.177187 -19.177187 -0.00021043458 -0.0039487373 0.0057193209 -0.0024018873 -19.177187 0 1626100 -19.177187 -19.177187 0.00040582866 -0.0018529508 -0.00016665697 0.0032370937 -19.177187 0 1626103 -19.177187 -19.177187 -0.00067158382 0.00053625443 -0.0023560048 -0.00019500108 -19.177187 0 Loop time of 4.4153 on 1 procs for 518 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.17703151 -19.1771866041 -19.1771866041 Force two-norm initial, final = 0.0698671 1.26408e-05 Force max component initial, final = 0.0684911 9.944e-06 Final line search alpha, max atom move = 1 9.944e-06 Iterations, force evaluations = 518 1033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2104 | 4.2104 | 4.2104 | 0.0 | 95.36 Neigh | 0.057678 | 0.057678 | 0.057678 | 0.0 | 1.31 Comm | 0.031356 | 0.031356 | 0.031356 | 0.0 | 0.71 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.02 Other | | 0.1146 | | | 2.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626103 -19.17478 -19.17478 3.1016097 -1.0611167 0.26560026 10.100346 -19.17478 0 1626200 -19.17484 -19.17484 -0.091484147 -0.085343172 -0.10704866 -0.08206061 -19.17484 0 1626300 -19.17484 -19.17484 0.010618183 -0.011470894 -0.002783049 0.046108492 -19.17484 0 1626400 -19.17484 -19.17484 -0.0050606015 -0.0055029391 0.016881099 -0.026559965 -19.17484 0 1626500 -19.174841 -19.174841 0.0027344289 -0.0032154941 0.0052933784 0.0061254025 -19.174841 0 1626600 -19.174841 -19.174841 -0.0081351919 -0.012395695 -0.011755344 -0.0002545367 -19.174841 0 1626700 -19.174841 -19.174841 -4.5369633e-05 0.00087354694 -0.0008362437 -0.00017341214 -19.174841 0 1626800 -19.174841 -19.174841 0.00065046923 0.0010756472 -0.00085599225 0.0017317527 -19.174841 0 1626818 -19.174841 -19.174841 1.3658593e-06 9.0449696e-05 9.4006432e-05 -0.00018035855 -19.174841 0 Loop time of 6.29151 on 1 procs for 715 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1747801219 -19.1748408883 -19.1748408883 Force two-norm initial, final = 0.0434963 1.13302e-06 Force max component initial, final = 0.0426314 7.61256e-07 Final line search alpha, max atom move = 0.5 3.80628e-07 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0999 | 6.0999 | 6.0999 | 0.0 | 96.96 Neigh | 0.0053048 | 0.0053048 | 0.0053048 | 0.0 | 0.08 Comm | 0.057109 | 0.057109 | 0.057109 | 0.0 | 0.91 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0013571 | 0.0013571 | 0.0013571 | 0.0 | 0.02 Other | | 0.1276 | | | 2.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626818 -19.173867 -19.173867 1.3542963 -0.23342767 0.1131472 4.1831693 -19.173867 0 1626900 -19.173878 -19.173878 -0.14234147 -0.31999039 -0.052189657 -0.054844368 -19.173878 0 1627000 -19.173878 -19.173878 -0.0082852532 -0.023683257 0.026967157 -0.02813966 -19.173878 0 1627100 -19.173878 -19.173878 0.01114609 0.0066212862 0.017522853 0.0092941318 -19.173878 0 1627200 -19.173878 -19.173878 -0.0075416007 -0.0062891696 -0.006514664 -0.0098209686 -19.173878 0 1627300 -19.173878 -19.173878 -0.0011327964 -0.0018713222 -0.0057772077 0.0042501407 -19.173878 0 1627400 -19.173878 -19.173878 0.001305721 0.00087943169 0.0010363327 0.0020013985 -19.173878 0 1627479 -19.173878 -19.173878 -3.8593538e-05 -0.00011180705 -5.3823182e-05 4.9849621e-05 -19.173878 0 Loop time of 6.42661 on 1 procs for 661 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1738674911 -19.1738780616 -19.1738780616 Force two-norm initial, final = 0.0179424 5.90493e-07 Force max component initial, final = 0.0176584 4.71996e-07 Final line search alpha, max atom move = 1 4.71996e-07 Iterations, force evaluations = 661 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1844 | 6.1844 | 6.1844 | 0.0 | 96.23 Neigh | 0.022005 | 0.022005 | 0.022005 | 0.0 | 0.34 Comm | 0.042274 | 0.042274 | 0.042274 | 0.0 | 0.66 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.0014145 | 0.0014145 | 0.0014145 | 0.0 | 0.02 Other | | 0.1764 | | | 2.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627479 -19.174282 -19.174282 -0.48438352 0.27645113 -0.049503019 -1.6800987 -19.174282 0 1627500 -19.174284 -19.174284 -0.086610752 -0.02478882 0.047829001 -0.28287244 -19.174284 0 1627600 -19.174284 -19.174284 -0.023006624 -0.042923866 -0.034056511 0.0079605038 -19.174284 0 1627700 -19.174284 -19.174284 0.0027881475 0.0086471757 -0.0022428229 0.0019600895 -19.174284 0 1627800 -19.174284 -19.174284 -0.0041170009 -0.0070301609 -0.0034990799 -0.0018217619 -19.174284 0 1627900 -19.174284 -19.174284 -0.00045901995 -8.4583689e-05 -0.0016127781 0.00032030193 -19.174284 0 1628000 -19.174284 -19.174284 0.0017274833 0.00090178814 0.0012113988 0.0030692628 -19.174284 0 1628100 -19.174284 -19.174284 0.00023018705 0.00059154383 9.892917e-05 8.8146635e-08 -19.174284 0 1628200 -19.174284 -19.174284 -1.6443105e-06 -9.4092947e-06 3.3125866e-05 -2.8649503e-05 -19.174284 0 1628288 -19.174284 -19.174284 7.1078441e-05 8.2838441e-05 4.041336e-05 8.9983522e-05 -19.174284 0 Loop time of 6.82215 on 1 procs for 809 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1742823455 -19.1742840535 -19.1742840535 Force two-norm initial, final = 0.00728855 5.47156e-07 Force max component initial, final = 0.00709257 3.79868e-07 Final line search alpha, max atom move = 1 3.79868e-07 Iterations, force evaluations = 809 1615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5934 | 6.5934 | 6.5934 | 0.0 | 96.65 Neigh | 0.00212 | 0.00212 | 0.00212 | 0.0 | 0.03 Comm | 0.046721 | 0.046721 | 0.046721 | 0.0 | 0.68 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0014815 | 0.0014815 | 0.0014815 | 0.0 | 0.02 Other | | 0.1782 | | | 2.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628288 -19.176022 -19.176022 -2.2013731 0.64939414 0.015896737 -7.2694102 -19.176022 0 1628300 -19.176049 -19.176049 -0.21166036 -0.36842847 -0.015405461 -0.25114716 -19.176049 0 1628400 -19.176055 -19.176055 0.0082848046 0.021439634 -0.0016223226 0.0050371028 -19.176055 0 1628500 -19.176055 -19.176055 0.0059198736 0.026136589 -0.024479077 0.016102109 -19.176055 0 1628600 -19.176055 -19.176055 0.0014173358 -0.0037295333 0.0015713455 0.0064101951 -19.176055 0 1628700 -19.176055 -19.176055 5.1429295e-05 0.00028901202 -4.1294184e-05 -9.3429953e-05 -19.176055 0 1628800 -19.176055 -19.176055 -8.1356908e-06 -8.9055955e-06 -1.181791e-05 -3.6835666e-06 -19.176055 0 1628839 -19.176055 -19.176055 -3.91953e-06 1.5711158e-05 -3.4850337e-05 7.3805891e-06 -19.176055 0 Loop time of 6.01417 on 1 procs for 551 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1760218479 -19.1760552644 -19.1760552644 Force two-norm initial, final = 0.0312542 1.65603e-07 Force max component initial, final = 0.0306874 1.47106e-07 Final line search alpha, max atom move = 1 1.47106e-07 Iterations, force evaluations = 551 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8362 | 5.8362 | 5.8362 | 0.0 | 97.04 Neigh | 0.0072393 | 0.0072393 | 0.0072393 | 0.0 | 0.12 Comm | 0.047451 | 0.047451 | 0.047451 | 0.0 | 0.79 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.0012593 | 0.0012593 | 0.0012593 | 0.0 | 0.02 Other | | 0.1218 | | | 2.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628839 -19.179112 -19.179112 -3.8909884 1.3642647 -0.25619172 -12.781038 -19.179112 0 1628900 -19.179214 -19.179214 -1.3034048 -0.83243678 -1.978288 -1.0994895 -19.179214 0 1629000 -19.179216 -19.179216 0.0011085145 -0.10471058 -0.020343423 0.12837955 -19.179216 0 1629100 -19.179216 -19.179216 0.11070111 0.073224186 0.18176876 0.077110401 -19.179216 0 1629200 -19.179217 -19.179217 0.010754298 -0.016646837 0.019847775 0.029061957 -19.179217 0 1629300 -19.179217 -19.179217 -0.0083861088 -0.011539033 -0.0075189574 -0.0061003354 -19.179217 0 1629400 -19.179217 -19.179217 -0.00087309106 -0.0010010528 -0.0006367767 -0.00098144372 -19.179217 0 1629500 -19.179217 -19.179217 -0.0001410473 -0.00022247444 0.00027999041 -0.00048065787 -19.179217 0 1629600 -19.179217 -19.179217 -0.00020454385 -0.00050325458 -5.5936535e-05 -5.4440448e-05 -19.179217 0 1629694 -19.179217 -19.179217 -2.4195166e-07 -3.9248504e-06 -8.8907637e-07 4.0880718e-06 -19.179217 0 Loop time of 8.75799 on 1 procs for 855 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1791116295 -19.1792167851 -19.1792167851 Force two-norm initial, final = 0.0550477 2.42776e-08 Force max component initial, final = 0.0539495 1.7256e-08 Final line search alpha, max atom move = 1 1.7256e-08 Iterations, force evaluations = 855 1709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3812 | 8.3812 | 8.3812 | 0.0 | 95.70 Neigh | 0.037658 | 0.037658 | 0.037658 | 0.0 | 0.43 Comm | 0.076298 | 0.076298 | 0.076298 | 0.0 | 0.87 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.00 Modify | 0.0017633 | 0.0017633 | 0.0017633 | 0.0 | 0.02 Other | | 0.2608 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629694 -19.183589 -19.183589 -5.7859913 1.4654359 -0.5627894 -18.26062 -19.183589 0 1629700 -19.183733 -19.183733 0.9152913 2.0512476 1.8881185 -1.1934922 -19.183733 0 1629800 -19.183806 -19.183806 0.1832598 0.44162068 -0.45803632 0.56619505 -19.183806 0 1629900 -19.183807 -19.183807 -0.041350604 0.013394484 -0.085270636 -0.052175659 -19.183807 0 1630000 -19.183807 -19.183807 0.0047552462 0.046440767 0.019868544 -0.052043572 -19.183807 0 1630100 -19.183807 -19.183807 0.0021868163 0.00057646975 0.000629588 0.0053543911 -19.183807 0 1630200 -19.183807 -19.183807 -0.0045584019 -0.0044906099 -0.0044758269 -0.0047087689 -19.183807 0 1630300 -19.183807 -19.183807 0.00012762814 0.00020275254 0.00020127657 -2.1144696e-05 -19.183807 0 1630398 -19.183807 -19.183807 -1.0339131e-06 -2.1368466e-06 -2.1346542e-06 1.1697615e-06 -19.183807 0 Loop time of 6.2542 on 1 procs for 704 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1835889151 -19.1838072248 -19.1838072248 Force two-norm initial, final = 0.0784718 2.33265e-08 Force max component initial, final = 0.077067 9.01605e-09 Final line search alpha, max atom move = 0.5 4.50803e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0392 | 6.0392 | 6.0392 | 0.0 | 96.56 Neigh | 0.040422 | 0.040422 | 0.040422 | 0.0 | 0.65 Comm | 0.055017 | 0.055017 | 0.055017 | 0.0 | 0.88 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.0013773 | 0.0013773 | 0.0013773 | 0.0 | 0.02 Other | | 0.1179 | | | 1.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630398 -19.18951 -19.18951 -7.4109095 1.8993415 -0.5947625 -23.537307 -19.18951 0 1630400 -19.189528 -19.189528 -2.0425688 -2.5233279 -2.6115057 -0.99287282 -19.189528 0 1630500 -19.189876 -19.189876 0.14952116 0.15905714 0.046151047 0.24335528 -19.189876 0 1630600 -19.18988 -19.18988 -0.12577444 -0.029855789 -0.022403348 -0.3250642 -19.18988 0 1630700 -19.18988 -19.18988 -0.0034702985 -0.0032275695 -0.011469363 0.004286037 -19.18988 0 1630741 -19.18988 -19.18988 0.0019244504 0.0030136391 -0.0012798684 0.0040395805 -19.18988 0 Loop time of 3.1026 on 1 procs for 343 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1895096606 -19.1898801407 -19.1898801407 Force two-norm initial, final = 0.101129 2.20183e-05 Force max component initial, final = 0.0993134 1.70446e-05 Final line search alpha, max atom move = 1 1.70446e-05 Iterations, force evaluations = 343 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.976 | 2.976 | 2.976 | 0.0 | 95.92 Neigh | 0.038904 | 0.038904 | 0.038904 | 0.0 | 1.25 Comm | 0.019904 | 0.019904 | 0.019904 | 0.0 | 0.64 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.00 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.02 Other | | 0.06708 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630741 -19.196931 -19.196931 -9.0558995 2.1613698 -0.7742109 -28.554857 -19.196931 0 1630800 -19.197463 -19.197463 0.65742578 0.30415641 0.5933897 1.0747312 -19.197463 0 1630900 -19.197491 -19.197491 -0.04283411 -0.034586299 -0.046981355 -0.046934675 -19.197491 0 1631000 -19.197493 -19.197493 0.040744017 0.11474377 -0.017148691 0.024636973 -19.197493 0 1631100 -19.197493 -19.197493 0.00024061841 0.0042061946 0.0016437448 -0.0051280841 -19.197493 0 1631200 -19.197493 -19.197493 -0.0055706967 -0.00071114069 -0.0056969422 -0.010304007 -19.197493 0 1631300 -19.197493 -19.197493 0.0019164862 0.003940685 0.002809213 -0.0010004396 -19.197493 0 1631400 -19.197493 -19.197493 0.00040202955 0.00042646738 0.00014726631 0.00063235496 -19.197493 0 1631500 -19.197493 -19.197493 0.0010008544 0.00057461905 0.0013700878 0.0010578563 -19.197493 0 1631600 -19.197493 -19.197493 0.0006682807 -0.00024257488 0.00044355726 0.0018038597 -19.197493 0 1631700 -19.197493 -19.197493 -0.00010175908 -8.012408e-05 -0.0003066491 8.1495949e-05 -19.197493 0 1631800 -19.197493 -19.197493 -0.0003123518 -0.00030025477 -0.00028935806 -0.00034744258 -19.197493 0 1631900 -19.197493 -19.197493 1.2435872e-06 -3.6638443e-05 -7.1139226e-06 4.7483127e-05 -19.197493 0 1631949 -19.197493 -19.197493 -3.0775769e-07 -1.5737279e-06 2.7800997e-06 -2.1296449e-06 -19.197493 0 Loop time of 13.0934 on 1 procs for 1208 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1969306492 -19.1974926073 -19.1974926073 Force two-norm initial, final = 0.12265 1.62341e-08 Force max component initial, final = 0.120448 1.1723e-08 Final line search alpha, max atom move = 1 1.1723e-08 Iterations, force evaluations = 1208 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.587 | 12.587 | 12.587 | 0.0 | 96.13 Neigh | 0.051179 | 0.051179 | 0.051179 | 0.0 | 0.39 Comm | 0.14971 | 0.14971 | 0.14971 | 0.0 | 1.14 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.00 Modify | 0.0025344 | 0.0025344 | 0.0025344 | 0.0 | 0.02 Other | | 0.303 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631949 -19.205906 -19.205906 -10.633877 2.2365168 -0.73544826 -33.4027 -19.205906 0 1632000 -19.206649 -19.206649 -0.66347322 -1.3922426 -0.7627866 0.16460954 -19.206649 0 1632100 -19.206689 -19.206689 -0.19753368 0.03075781 -0.34171289 -0.28164595 -19.206689 0 1632200 -19.206691 -19.206691 -0.13739323 -0.079779096 -0.23090769 -0.10149291 -19.206691 0 1632300 -19.206691 -19.206691 0.0099628589 0.0096389179 0.011591152 0.0086585067 -19.206691 0 1632400 -19.206691 -19.206691 0.0012936193 0.0025893631 0.00432836 -0.0030368652 -19.206691 0 1632500 -19.206691 -19.206691 -0.0022169799 -0.0017897024 -0.0023052507 -0.0025559865 -19.206691 0 1632586 -19.206691 -19.206691 -0.00013389628 -0.00024871963 -0.00048964138 0.00033667219 -19.206691 0 Loop time of 5.78329 on 1 procs for 637 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2059056034 -19.2066907408 -19.2066907408 Force two-norm initial, final = 0.143356 2.7222e-06 Force max component initial, final = 0.140845 2.06383e-06 Final line search alpha, max atom move = 1 2.06383e-06 Iterations, force evaluations = 637 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4763 | 5.4763 | 5.4763 | 0.0 | 94.69 Neigh | 0.068835 | 0.068835 | 0.068835 | 0.0 | 1.19 Comm | 0.068478 | 0.068478 | 0.068478 | 0.0 | 1.18 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.00 Modify | 0.0012112 | 0.0012112 | 0.0012112 | 0.0 | 0.02 Other | | 0.1683 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632586 -19.216428 -19.216428 -12.336277 1.8062272 -0.76810915 -38.046951 -19.216428 0 1632600 -19.217261 -19.217261 -1.1689133 -1.4098205 0.82816529 -2.9250847 -19.217261 0 1632700 -19.217436 -19.217436 0.22951391 -0.7548841 0.89575606 0.54766977 -19.217436 0 1632800 -19.217463 -19.217463 0.12253618 0.021752523 0.19892532 0.14693069 -19.217463 0 1632900 -19.217463 -19.217463 -0.029460867 0.0023783595 -0.084375789 -0.0063851713 -19.217463 0 1633000 -19.217464 -19.217464 0.006898395 -0.015202012 0.014876871 0.021020326 -19.217464 0 1633100 -19.217464 -19.217464 0.00190957 0.00071230069 0.0026200865 0.0023963227 -19.217464 0 1633200 -19.217464 -19.217464 -0.0046367475 -0.011652947 -0.0054671143 0.0032098184 -19.217464 0 1633299 -19.217464 -19.217464 -4.7165318e-07 -0.00013254693 0.00014531169 -1.4179715e-05 -19.217464 0 Loop time of 5.66744 on 1 procs for 713 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.216428317 -19.2174635605 -19.2174635605 Force two-norm initial, final = 0.163064 1.25511e-06 Force max component initial, final = 0.160359 6.1219e-07 Final line search alpha, max atom move = 0.5 3.06095e-07 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3847 | 5.3847 | 5.3847 | 0.0 | 95.01 Neigh | 0.050779 | 0.050779 | 0.050779 | 0.0 | 0.90 Comm | 0.078883 | 0.078883 | 0.078883 | 0.0 | 1.39 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.00 Modify | 0.0013475 | 0.0013475 | 0.0013475 | 0.0 | 0.02 Other | | 0.1515 | | | 2.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633299 -19.228417 -19.228417 -13.772932 1.3799425 -0.6349309 -42.063807 -19.228417 0 1633300 -19.228468 -19.228468 5.6237906 9.4255986 8.448286 -1.0025128 -19.228468 0 1633400 -19.229686 -19.229686 -0.83868963 -0.77331077 -1.5779102 -0.16484795 -19.229686 0 1633500 -19.229697 -19.229697 0.20751159 0.1333153 0.27408651 0.21513295 -19.229697 0 1633600 -19.229697 -19.229697 -0.12250119 -0.051773756 -0.16496002 -0.15076979 -19.229697 0 1633700 -19.229698 -19.229698 -0.010500888 -0.010737412 -0.033345661 0.012580407 -19.229698 0 1633800 -19.229698 -19.229698 -0.00086828194 -0.012148101 0.00046558244 0.0090776724 -19.229698 0 1633900 -19.229698 -19.229698 0.0097350541 0.048282402 -0.074517747 0.055440508 -19.229698 0 1634000 -19.229698 -19.229698 0.0025956709 0.00190479 0.0050685343 0.00081368858 -19.229698 0 1634100 -19.229698 -19.229698 -0.00024198846 -0.00031095547 -0.00026578881 -0.00014922109 -19.229698 0 1634200 -19.229698 -19.229698 -7.259104e-05 9.2957342e-05 -0.00012705009 -0.00018368037 -19.229698 0 1634300 -19.229698 -19.229698 0.00018206843 0.0001101623 0.00033418611 0.00010185687 -19.229698 0 1634378 -19.229698 -19.229698 -2.6747867e-06 3.0761284e-06 1.6530275e-06 -1.2753516e-05 -19.229698 0 Loop time of 10.7442 on 1 procs for 1079 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2284166579 -19.2296978127 -19.2296978127 Force two-norm initial, final = 0.1801 7.3653e-08 Force max component initial, final = 0.177202 5.37288e-08 Final line search alpha, max atom move = 0.5 2.68644e-08 Iterations, force evaluations = 1079 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.381 | 10.381 | 10.381 | 0.0 | 96.62 Neigh | 0.06262 | 0.06262 | 0.06262 | 0.0 | 0.58 Comm | 0.098865 | 0.098865 | 0.098865 | 0.0 | 0.92 Output | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.00 Modify | 0.0021677 | 0.0021677 | 0.0021677 | 0.0 | 0.02 Other | | 0.199 | | | 1.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634378 -19.241585 -19.241585 -14.562497 0.74218686 -0.42343365 -44.006244 -19.241585 0 1634400 -19.242844 -19.242844 0.8321413 8.7801426 -7.0682924 0.7845737 -19.242844 0 1634500 -19.243011 -19.243011 -1.4183345 0.678135 -1.0555587 -3.8775797 -19.243011 0 1634600 -19.243033 -19.243033 -0.10685416 0.14224499 -0.16828554 -0.29452193 -19.243033 0 1634700 -19.243034 -19.243034 0.1114418 0.31167889 0.029551947 -0.0069054234 -19.243034 0 1634800 -19.243035 -19.243035 0.0097224533 -0.01275486 0.045368487 -0.0034462678 -19.243035 0 1634900 -19.243035 -19.243035 -0.00018864723 -0.002228823 0.0014354468 0.00022743455 -19.243035 0 1635000 -19.243035 -19.243035 -0.00027084312 0.00097343982 -0.0010899239 -0.00069604524 -19.243035 0 1635084 -19.243035 -19.243035 -5.8876391e-07 -4.2623379e-07 3.5953516e-07 -1.6995931e-06 -19.243035 0 Loop time of 7.9451 on 1 procs for 706 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2415852864 -19.2430349556 -19.2430349556 Force two-norm initial, final = 0.18837 1.94895e-07 Force max component initial, final = 0.185286 4.76062e-08 Final line search alpha, max atom move = 0.5 2.38031e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4734 | 7.4734 | 7.4734 | 0.0 | 94.06 Neigh | 0.21952 | 0.21952 | 0.21952 | 0.0 | 2.76 Comm | 0.085944 | 0.085944 | 0.085944 | 0.0 | 1.08 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0013666 | 0.0013666 | 0.0013666 | 0.0 | 0.02 Other | | 0.1647 | | | 2.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 129 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635084 -19.255288 -19.255288 -14.862569 -0.43770374 -0.0077603509 -44.142243 -19.255288 0 1635100 -19.256543 -19.256543 -2.4316717 0.92205112 1.5194414 -9.7365076 -19.256543 0 1635200 -19.256735 -19.256735 0.23255977 -0.41123448 0.82139614 0.28751765 -19.256735 0 1635300 -19.256769 -19.256769 0.050126444 0.25471053 -0.55443691 0.45010571 -19.256769 0 1635400 -19.256771 -19.256771 0.065498797 -0.013659493 -0.065095829 0.27525171 -19.256771 0 1635500 -19.256772 -19.256772 -0.10526161 -0.17215556 -0.058006259 -0.08562302 -19.256772 0 1635600 -19.256772 -19.256772 0.0065666697 0.00019552065 0.010016558 0.0094879306 -19.256772 0 1635700 -19.256772 -19.256772 -0.00021805828 -0.00040210027 -0.00034269189 9.0617319e-05 -19.256772 0 1635800 -19.256772 -19.256772 2.2173905e-07 -3.4876478e-06 5.5336277e-06 -1.3807627e-06 -19.256772 0 1635818 -19.256772 -19.256772 -1.3555995e-07 -1.2304609e-07 1.2371496e-07 -4.0734872e-07 -19.256772 0 Loop time of 7.04123 on 1 procs for 734 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2552877117 -19.2567720768 -19.2567720768 Force two-norm initial, final = 0.188912 2.51382e-08 Force max component initial, final = 0.185757 5.85512e-09 Final line search alpha, max atom move = 0.5 2.92756e-09 Iterations, force evaluations = 734 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6689 | 6.6689 | 6.6689 | 0.0 | 94.71 Neigh | 0.1211 | 0.1211 | 0.1211 | 0.0 | 1.72 Comm | 0.085981 | 0.085981 | 0.085981 | 0.0 | 1.22 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0013657 | 0.0013657 | 0.0013657 | 0.0 | 0.02 Other | | 0.1636 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 82 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635818 -19.268432 -19.268432 -14.096759 -2.2214538 0.9182123 -40.987036 -19.268432 0 1635900 -19.269697 -19.269697 -2.6320757 -5.1643511 -5.0551196 2.3232436 -19.269697 0 1636000 -19.269718 -19.269718 0.01316527 0.010631366 0.0152628 0.013601644 -19.269718 0 1636100 -19.269718 -19.269718 0.035719241 0.048897741 0.032116866 0.026143116 -19.269718 0 1636200 -19.269718 -19.269718 -0.0077744006 -0.07088908 0.040776218 0.0067896604 -19.269718 0 1636300 -19.269718 -19.269718 -0.00077127948 0.0080236776 -0.0013555357 -0.0089819804 -19.269718 0 1636400 -19.269718 -19.269718 0.00045527541 -0.00032137824 0.00065111011 0.0010360944 -19.269718 0 1636500 -19.269718 -19.269718 -5.3956753e-05 -4.2891107e-05 -6.6649041e-05 -5.2330111e-05 -19.269718 0 1636600 -19.269718 -19.269718 -4.4783152e-07 -2.1754029e-07 -1.9846936e-06 8.5873934e-07 -19.269718 0 1636700 -19.269718 -19.269718 -2.7789337e-09 -3.2380173e-09 -6.9558444e-09 1.8570605e-09 -19.269718 0 1636772 -19.269718 -19.269718 -1.5825519e-08 -8.078382e-09 -1.3456689e-08 -2.5941487e-08 -19.269718 0 Loop time of 9.72214 on 1 procs for 954 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2684320548 -19.269718347 -19.269718347 Force two-norm initial, final = 0.175669 1.28211e-10 Force max component initial, final = 0.172387 1.09116e-10 Final line search alpha, max atom move = 1 1.09116e-10 Iterations, force evaluations = 954 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3808 | 9.3808 | 9.3808 | 0.0 | 96.49 Neigh | 0.076388 | 0.076388 | 0.076388 | 0.0 | 0.79 Comm | 0.058874 | 0.058874 | 0.058874 | 0.0 | 0.61 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.00 Modify | 0.0020173 | 0.0020173 | 0.0020173 | 0.0 | 0.02 Other | | 0.2037 | | | 2.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636772 -19.279385 -19.279385 -11.717779 -4.2041564 2.2214678 -33.170649 -19.279385 0 1636800 -19.280126 -19.280126 0.17883922 1.5935473 -1.6081343 0.55110471 -19.280126 0 1636900 -19.280213 -19.280213 -0.023335709 -0.32378166 -0.027994521 0.28176906 -19.280213 0 1637000 -19.280216 -19.280216 -0.19135535 0.018620722 -0.15303866 -0.43964811 -19.280216 0 1637100 -19.280217 -19.280217 0.099017843 0.24102248 0.057573839 -0.0015427935 -19.280217 0 1637200 -19.28022 -19.28022 -0.33995391 -0.3626763 -0.18091494 -0.47627049 -19.28022 0 1637300 -19.28022 -19.28022 0.0026309594 0.0027115165 0.0021774308 0.0030039308 -19.28022 0 1637400 -19.28022 -19.28022 -0.00044031775 -0.00060180093 -0.00049429622 -0.00022485612 -19.28022 0 1637455 -19.28022 -19.28022 -2.3656968e-05 -2.6070654e-05 1.5716733e-05 -6.0616983e-05 -19.28022 0 Loop time of 6.86082 on 1 procs for 683 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2793851081 -19.2802202161 -19.2802202161 Force two-norm initial, final = 0.143319 4.45738e-07 Force max component initial, final = 0.139444 2.54845e-07 Final line search alpha, max atom move = 1 2.54845e-07 Iterations, force evaluations = 683 1365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5714 | 6.5714 | 6.5714 | 0.0 | 95.78 Neigh | 0.078418 | 0.078418 | 0.078418 | 0.0 | 1.14 Comm | 0.085603 | 0.085603 | 0.085603 | 0.0 | 1.25 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.00 Modify | 0.0014839 | 0.0014839 | 0.0014839 | 0.0 | 0.02 Other | | 0.1238 | | | 1.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637455 -19.28626 -19.28626 -7.0188988 -5.6440082 4.4270129 -19.839701 -19.28626 0 1637500 -19.286536 -19.286536 -0.30908856 -0.28303854 -0.57593459 -0.068292531 -19.286536 0 1637600 -19.286559 -19.286559 0.080167745 0.049397063 0.10951498 0.08159119 -19.286559 0 1637700 -19.286559 -19.286559 -0.0012788968 -0.0057272579 -0.017394971 0.019285538 -19.286559 0 1637800 -19.286559 -19.286559 -0.00065437953 -0.0012887652 3.0527711e-05 -0.00070490112 -19.286559 0 1637890 -19.286559 -19.286559 0.00013692321 0.00019008418 8.2834901e-05 0.00013785055 -19.286559 0 Loop time of 4.19871 on 1 procs for 435 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2862595518 -19.2865593041 -19.2865593041 Force two-norm initial, final = 0.0901241 1.22082e-06 Force max component initial, final = 0.0833711 7.98636e-07 Final line search alpha, max atom move = 1 7.98636e-07 Iterations, force evaluations = 435 867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9893 | 3.9893 | 3.9893 | 0.0 | 95.01 Neigh | 0.090157 | 0.090157 | 0.090157 | 0.0 | 2.15 Comm | 0.026889 | 0.026889 | 0.026889 | 0.0 | 0.64 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.02 Other | | 0.0914 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 37 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637890 -19.287805 -19.287805 -1.7763803 -7.4574611 6.1644707 -4.0361506 -19.287805 0 1637900 -19.287817 -19.287817 -0.20567214 1.1809896 -1.7179452 -0.080060766 -19.287817 0 1638000 -19.28782 -19.28782 0.012435015 0.015005609 0.0046836498 0.017615787 -19.28782 0 1638100 -19.28782 -19.28782 0.020399419 0.047515511 -0.0058782197 0.019560965 -19.28782 0 1638200 -19.28782 -19.28782 0.00088102386 0.0013539866 0.00087101673 0.00041806828 -19.28782 0 1638300 -19.28782 -19.28782 -0.00038692103 -0.00075181952 -0.00091656868 0.00050762512 -19.28782 0 1638328 -19.28782 -19.28782 -6.9827892e-05 -0.00075603406 -0.00024751051 0.0007940609 -19.28782 0 Loop time of 4.36346 on 1 procs for 438 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2878046909 -19.2878195794 -19.2878195794 Force two-norm initial, final = 0.0441586 5.13769e-06 Force max component initial, final = 0.0313313 3.33611e-06 Final line search alpha, max atom move = 1 3.33611e-06 Iterations, force evaluations = 438 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2117 | 4.2117 | 4.2117 | 0.0 | 96.52 Neigh | 0.0083017 | 0.0083017 | 0.0083017 | 0.0 | 0.19 Comm | 0.041539 | 0.041539 | 0.041539 | 0.0 | 0.95 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.00 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.02 Other | | 0.1009 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638328 -19.284305 -19.284305 3.7832407 -8.083878 7.7058165 11.727784 -19.284305 0 1638400 -19.284406 -19.284406 -0.38671627 -1.1081468 -0.09459642 0.042594412 -19.284406 0 1638500 -19.284407 -19.284407 0.016198405 0.062513221 -0.023145437 0.0092274317 -19.284407 0 1638600 -19.284408 -19.284408 0.033938823 0.081490399 -0.057578772 0.077904842 -19.284408 0 1638700 -19.284408 -19.284408 0.0062067865 -0.034755847 0.029785188 0.023591018 -19.284408 0 1638800 -19.284408 -19.284408 -0.00092834078 0.0032743842 -0.013218356 0.0071589494 -19.284408 0 1638900 -19.284408 -19.284408 -0.00093614345 -0.003636098 -0.0017545555 0.0025822231 -19.284408 0 1639000 -19.284408 -19.284408 -0.00080892374 -0.0023214406 -0.0012882503 0.0011829197 -19.284408 0 1639088 -19.284408 -19.284408 9.750593e-05 6.8172367e-05 3.5448858e-06 0.00022080054 -19.284408 0 Loop time of 7.36047 on 1 procs for 760 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2843053739 -19.2844076025 -19.2844076025 Force two-norm initial, final = 0.0687231 1.41023e-06 Force max component initial, final = 0.0492698 9.27567e-07 Final line search alpha, max atom move = 1 9.27567e-07 Iterations, force evaluations = 760 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0782 | 7.0782 | 7.0782 | 0.0 | 96.16 Neigh | 0.064663 | 0.064663 | 0.064663 | 0.0 | 0.88 Comm | 0.060749 | 0.060749 | 0.060749 | 0.0 | 0.83 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0015612 | 0.0015612 | 0.0015612 | 0.0 | 0.02 Other | | 0.1551 | | | 2.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639088 -19.277404 -19.277404 8.1396899 -7.6170359 8.4522002 23.583906 -19.277404 0 1639100 -19.277689 -19.277689 -5.0515372 -5.6285872 5.9322755 -15.4583 -19.277689 0 1639200 -19.277775 -19.277775 -1.6948634 -1.8729814 -1.2003856 -2.0112232 -19.277775 0 1639300 -19.277777 -19.277777 0.022298823 0.030742173 0.0057127607 0.030441536 -19.277777 0 1639400 -19.277778 -19.277778 0.018200021 0.021775177 0.010912992 0.021911893 -19.277778 0 1639500 -19.277778 -19.277778 0.00090076149 0.0045419611 -0.0014252978 -0.0004143788 -19.277778 0 1639600 -19.277778 -19.277778 0.00018912903 -0.00016459798 -0.0021044419 0.002836427 -19.277778 0 1639700 -19.277778 -19.277778 -0.0020941078 -0.0020811985 -0.00071413643 -0.0034869884 -19.277778 0 1639800 -19.277778 -19.277778 1.7566918e-05 0.00030730324 0.00034384347 -0.00059844596 -19.277778 0 1639900 -19.277778 -19.277778 5.0970269e-06 -1.4488526e-05 -1.3599714e-05 4.3379321e-05 -19.277778 0 1639950 -19.277778 -19.277778 2.3825137e-07 -4.3555651e-07 -3.9667648e-07 1.5469871e-06 -19.277778 0 Loop time of 7.93601 on 1 procs for 862 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2774042216 -19.277777513 -19.277777513 Force two-norm initial, final = 0.111675 1.01554e-08 Force max component initial, final = 0.0990895 6.49937e-09 Final line search alpha, max atom move = 0.5 3.24969e-09 Iterations, force evaluations = 862 1721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6444 | 7.6444 | 7.6444 | 0.0 | 96.32 Neigh | 0.041065 | 0.041065 | 0.041065 | 0.0 | 0.52 Comm | 0.081144 | 0.081144 | 0.081144 | 0.0 | 1.02 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.00 Modify | 0.0017149 | 0.0017149 | 0.0017149 | 0.0 | 0.02 Other | | 0.1674 | | | 2.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639950 -19.284581 -19.284581 -8.3048581 -1.7444337 -0.074863971 -23.095277 -19.284581 0 1640000 -19.284958 -19.284958 0.12584364 0.15797766 0.24611352 -0.026560266 -19.284958 0 1640100 -19.284973 -19.284973 -0.066502097 -0.22585521 -0.05550019 0.08184911 -19.284973 0 1640200 -19.284973 -19.284973 0.016086208 0.013446202 0.033269958 0.0015424623 -19.284973 0 1640300 -19.284973 -19.284973 0.016912453 0.016709454 0.023445444 0.010582461 -19.284973 0 1640400 -19.284973 -19.284973 0.0022372028 0.015224349 -0.0043513917 -0.0041613487 -19.284973 0 1640500 -19.284973 -19.284973 0.001057332 0.0015759628 0.0026691994 -0.001073166 -19.284973 0 1640600 -19.284973 -19.284973 0.0003859028 0.00028930047 0.00047862722 0.00038978071 -19.284973 0 1640649 -19.284973 -19.284973 -9.6546401e-05 6.5501348e-05 -8.6634244e-05 -0.00026850631 -19.284973 0 Loop time of 7.14159 on 1 procs for 699 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2845805932 -19.2849732398 -19.2849732398 Force two-norm initial, final = 0.0990638 2.14081e-06 Force max component initial, final = 0.0970595 1.12848e-06 Final line search alpha, max atom move = 1 1.12848e-06 Iterations, force evaluations = 699 1397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9081 | 6.9081 | 6.9081 | 0.0 | 96.73 Neigh | 0.035925 | 0.035925 | 0.035925 | 0.0 | 0.50 Comm | 0.048063 | 0.048063 | 0.048063 | 0.0 | 0.67 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.0015564 | 0.0015564 | 0.0015564 | 0.0 | 0.02 Other | | 0.1478 | | | 2.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 37 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640649 -19.277057 -19.277057 9.4717041 -7.8858037 9.3472124 26.953704 -19.277057 0 1640700 -19.2775 -19.2775 -0.0015860802 1.9464888 -1.4799523 -0.47129474 -19.2775 0 1640800 -19.277522 -19.277522 -0.00030409895 0.002210741 -0.0042861111 0.0011630732 -19.277522 0 1640900 -19.277523 -19.277523 0.003644479 0.0003398426 0.0061798818 0.0044137125 -19.277523 0 1641000 -19.277523 -19.277523 0.0005728502 0.00093469121 0.00040567373 0.00037818565 -19.277523 0 1641100 -19.277523 -19.277523 -0.00075249096 -0.00065082146 -8.5260197e-05 -0.0015213912 -19.277523 0 1641109 -19.277523 -19.277523 0.00053816718 0.00074736191 0.00058495967 0.00028217997 -19.277523 0 Loop time of 4.44833 on 1 procs for 460 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2770568933 -19.2775225793 -19.2775225793 Force two-norm initial, final = 0.126208 4.44255e-06 Force max component initial, final = 0.113245 3.14143e-06 Final line search alpha, max atom move = 1 3.14143e-06 Iterations, force evaluations = 460 917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2092 | 4.2092 | 4.2092 | 0.0 | 94.62 Neigh | 0.049594 | 0.049594 | 0.049594 | 0.0 | 1.11 Comm | 0.082364 | 0.082364 | 0.082364 | 0.0 | 1.85 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.02 Other | | 0.1062 | | | 2.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641109 -19.268954 -19.268954 10.129074 -6.9537131 8.4437508 28.897185 -19.268954 0 1641200 -19.269483 -19.269483 0.057805353 1.5633362 -0.56756206 -0.82235812 -19.269483 0 1641300 -19.269492 -19.269492 -0.091600235 -0.15328817 -0.013397898 -0.10811464 -19.269492 0 1641400 -19.269492 -19.269492 -0.10508615 -0.03226814 -0.14660563 -0.13638467 -19.269492 0 1641500 -19.269492 -19.269492 0.002337574 -0.0069834193 -0.01335365 0.027349791 -19.269492 0 1641600 -19.269492 -19.269492 0.017961913 0.024144364 0.047956123 -0.018214748 -19.269492 0 1641700 -19.269492 -19.269492 -0.015462023 -0.014395411 -0.018734938 -0.01325572 -19.269492 0 1641800 -19.269492 -19.269492 0.0063570002 0.0023646082 0.0018141298 0.014892263 -19.269492 0 1641900 -19.269492 -19.269492 -0.00010898872 -0.00029742358 -0.00044593073 0.00041638814 -19.269492 0 1642000 -19.269492 -19.269492 -2.1942805e-05 0.00062202547 1.7614244e-05 -0.00070546813 -19.269492 0 1642100 -19.269492 -19.269492 -4.7795874e-07 9.785026e-05 -0.0004956223 0.00039633816 -19.269492 0 1642200 -19.269492 -19.269492 5.0406168e-05 4.1104594e-05 4.0344901e-05 6.976901e-05 -19.269492 0 1642300 -19.269492 -19.269492 -5.4479104e-06 -2.6786311e-06 -3.3580157e-06 -1.0307084e-05 -19.269492 0 1642400 -19.269492 -19.269492 2.6729031e-07 -7.8149357e-07 -2.6024178e-06 4.1857823e-06 -19.269492 0 1642500 -19.269492 -19.269492 6.1455829e-08 1.1261247e-07 6.4478864e-08 7.2761566e-09 -19.269492 0 1642600 -19.269492 -19.269492 -5.53741e-09 5.3374251e-09 -1.2064395e-08 -9.8852606e-09 -19.269492 0 1642689 -19.269492 -19.269492 4.9960633e-09 1.5331373e-08 8.4908862e-10 -1.1922713e-09 -19.269492 0 Loop time of 13.5333 on 1 procs for 1580 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.26895427 -19.2694923354 -19.2694923354 Force two-norm initial, final = 0.13193 7.14924e-11 Force max component initial, final = 0.121443 6.44596e-11 Final line search alpha, max atom move = 1 6.44596e-11 Iterations, force evaluations = 1580 3155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.02 | 13.02 | 13.02 | 0.0 | 96.21 Neigh | 0.068593 | 0.068593 | 0.068593 | 0.0 | 0.51 Comm | 0.099677 | 0.099677 | 0.099677 | 0.0 | 0.74 Output | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.00 Modify | 0.0098126 | 0.0098126 | 0.0098126 | 0.0 | 0.07 Other | | 0.3349 | | | 2.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642689 -19.261429 -19.261429 9.5696347 -5.8937078 7.2105736 27.392038 -19.261429 0 1642700 -19.261786 -19.261786 -13.112652 -20.754371 -14.312617 -4.2709696 -19.261786 0 1642800 -19.261907 -19.261907 0.062863962 0.57074152 -0.26222308 -0.11992656 -19.261907 0 1642900 -19.261908 -19.261908 0.051692734 0.15426795 -0.087570155 0.08838041 -19.261908 0 1643000 -19.261909 -19.261909 0.030673256 -0.0081841351 -0.013225404 0.11342931 -19.261909 0 1643100 -19.261909 -19.261909 0.01219529 0.021472673 0.0075914186 0.0075217798 -19.261909 0 1643200 -19.261909 -19.261909 0.0095926493 0.012868727 0.005890957 0.010018264 -19.261909 0 1643300 -19.261909 -19.261909 6.7873577e-05 0.0001562351 -0.0002184021 0.00026578773 -19.261909 0 1643400 -19.261909 -19.261909 1.0158644e-06 6.7218809e-07 9.7787147e-07 1.3975336e-06 -19.261909 0 1643401 -19.261909 -19.261909 1.0158644e-06 6.7218809e-07 9.7787147e-07 1.3975336e-06 -19.261909 0 Loop time of 6.03343 on 1 procs for 712 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2614291174 -19.2619086541 -19.2619086541 Force two-norm initial, final = 0.123606 1.25815e-07 Force max component initial, final = 0.115151 2.88614e-08 Final line search alpha, max atom move = 0.5 1.44307e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8056 | 5.8056 | 5.8056 | 0.0 | 96.22 Neigh | 0.028681 | 0.028681 | 0.028681 | 0.0 | 0.48 Comm | 0.05549 | 0.05549 | 0.05549 | 0.0 | 0.92 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 0.02 Other | | 0.1423 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643401 -19.25501 -19.25501 8.3344998 -4.7294099 5.8868065 23.846103 -19.25501 0 1643500 -19.255368 -19.255368 -0.2034438 0.35276873 -0.53015563 -0.43294449 -19.255368 0 1643600 -19.25537 -19.25537 -0.001424714 -0.044537168 0.017809158 0.022453869 -19.25537 0 1643700 -19.25537 -19.25537 -0.0045847315 -0.013646206 0.0026832873 -0.002791276 -19.25537 0 1643800 -19.25537 -19.25537 0.001393873 0.0019222457 0.0016899218 0.00056945143 -19.25537 0 1643900 -19.25537 -19.25537 0.00020547136 0.00022706782 0.00024145557 0.00014789068 -19.25537 0 1643915 -19.25537 -19.25537 2.117451e-06 -8.6749938e-06 -4.3466059e-06 1.9373953e-05 -19.25537 0 Loop time of 4.50312 on 1 procs for 514 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2550099738 -19.2553696373 -19.2553696373 Force two-norm initial, final = 0.106872 1.17583e-07 Force max component initial, final = 0.100273 8.14648e-08 Final line search alpha, max atom move = 1 8.14648e-08 Iterations, force evaluations = 514 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3171 | 4.3171 | 4.3171 | 0.0 | 95.87 Neigh | 0.020442 | 0.020442 | 0.020442 | 0.0 | 0.45 Comm | 0.028829 | 0.028829 | 0.028829 | 0.0 | 0.64 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.00 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.02 Other | | 0.1358 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643915 -19.249993 -19.249993 6.8212062 -3.2216788 4.6251278 19.06017 -19.249993 0 1644000 -19.250216 -19.250216 -0.46691464 -0.38401321 -1.2685066 0.25177595 -19.250216 0 1644100 -19.250219 -19.250219 0.17801799 0.31897779 -0.075594689 0.29067088 -19.250219 0 1644200 -19.250219 -19.250219 -0.030362469 -0.026375806 0.058840937 -0.12355254 -19.250219 0 1644300 -19.25022 -19.25022 -0.0045960335 -0.0036334781 -0.0069478086 -0.0032068137 -19.25022 0 1644400 -19.25022 -19.25022 -0.00033486357 -0.00022003759 -0.00091956892 0.00013501579 -19.25022 0 1644500 -19.25022 -19.25022 -1.8060433e-05 -2.9082518e-05 -3.5845727e-05 1.0746946e-05 -19.25022 0 1644600 -19.25022 -19.25022 -2.6755948e-05 -5.2104606e-05 -1.2276124e-06 -2.6935627e-05 -19.25022 0 1644621 -19.25022 -19.25022 -9.0963193e-10 -1.5360164e-07 1.0783279e-08 1.4008946e-07 -19.25022 0 Loop time of 6.11919 on 1 procs for 706 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.249992693 -19.250219953 -19.250219953 Force two-norm initial, final = 0.0849131 7.18184e-09 Force max component initial, final = 0.0801681 1.51773e-09 Final line search alpha, max atom move = 0.5 7.58866e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8795 | 5.8795 | 5.8795 | 0.0 | 96.08 Neigh | 0.038129 | 0.038129 | 0.038129 | 0.0 | 0.62 Comm | 0.060754 | 0.060754 | 0.060754 | 0.0 | 0.99 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0011911 | 0.0011911 | 0.0011911 | 0.0 | 0.02 Other | | 0.1394 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43610 ave 43610 max 43610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43610 Ave neighs/atom = 375.948 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644621 -19.24651 -19.24651 4.5264836 -2.5000854 2.9786017 13.100934 -19.24651 0 1644700 -19.246617 -19.246617 -0.16116175 -0.4114973 -0.12282927 0.050841323 -19.246617 0 1644800 -19.246618 -19.246618 -0.06838282 -0.078676827 -0.098193819 -0.028277814 -19.246618 0 1644900 -19.246618 -19.246618 0.1012358 0.14663015 0.10106417 0.056013079 -19.246618 0 1645000 -19.246619 -19.246619 0.1349309 -0.034913655 0.20881217 0.23089417 -19.246619 0 1645100 -19.24662 -19.24662 0.061952771 -0.0056060024 0.093827939 0.097636376 -19.24662 0 1645200 -19.24662 -19.24662 0.045089079 0.027308566 0.051967812 0.055990859 -19.24662 0 1645300 -19.24662 -19.24662 0.031450037 0.04861564 0.023402688 0.022331782 -19.24662 0 1645400 -19.24662 -19.24662 -0.00096531456 -0.0018190879 -0.00076431828 -0.00031253748 -19.24662 0 1645427 -19.24662 -19.24662 0.00071023755 0.00066223285 0.0011293932 0.00033908662 -19.24662 0 Loop time of 6.92923 on 1 procs for 806 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2465099093 -19.2466200591 -19.2466200591 Force two-norm initial, final = 0.0584047 6.93202e-06 Force max component initial, final = 0.0551148 4.75189e-06 Final line search alpha, max atom move = 1 4.75189e-06 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6905 | 6.6905 | 6.6905 | 0.0 | 96.55 Neigh | 0.021883 | 0.021883 | 0.021883 | 0.0 | 0.32 Comm | 0.053859 | 0.053859 | 0.053859 | 0.0 | 0.78 Output | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.01 Modify | 0.0012543 | 0.0012543 | 0.0012543 | 0.0 | 0.02 Other | | 0.1613 | | | 2.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43666 ave 43666 max 43666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43666 Ave neighs/atom = 376.431 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645427 -19.244618 -19.244618 2.4508292 -1.3731106 1.5755399 7.1500581 -19.244618 0 1645500 -19.24465 -19.24465 0.078117656 -0.030859435 0.15383402 0.11137838 -19.24465 0 1645600 -19.244651 -19.244651 0.012494131 0.033352798 -0.1756432 0.17977279 -19.244651 0 1645700 -19.244651 -19.244651 0.0083024604 -0.0091673423 0.023525689 0.010549034 -19.244651 0 1645800 -19.244651 -19.244651 0.019410018 0.019884078 0.01699518 0.021350797 -19.244651 0 1645900 -19.244651 -19.244651 0.0019914674 -0.0043771269 0.0045857094 0.0057658198 -19.244651 0 1646000 -19.244651 -19.244651 0.0084930691 0.01691523 0.0060146134 0.0025493638 -19.244651 0 1646100 -19.244651 -19.244651 -0.00052687216 -0.00029270159 -0.00062878826 -0.00065912662 -19.244651 0 1646137 -19.244651 -19.244651 4.8410351e-08 -2.5191729e-07 1.3875594e-07 2.583924e-07 -19.244651 0 Loop time of 5.43316 on 1 procs for 710 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2446179142 -19.2446512325 -19.2446512325 Force two-norm initial, final = 0.0318397 1.34723e-07 Force max component initial, final = 0.0300841 2.68771e-08 Final line search alpha, max atom move = 0.5 1.34385e-08 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2551 | 5.2551 | 5.2551 | 0.0 | 96.72 Neigh | 0.0067568 | 0.0067568 | 0.0067568 | 0.0 | 0.12 Comm | 0.067708 | 0.067708 | 0.067708 | 0.0 | 1.25 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.00 Modify | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.02 Other | | 0.1023 | | | 1.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43650 ave 43650 max 43650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43650 Ave neighs/atom = 376.293 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646137 -19.244333 -19.244333 0.41116473 -0.21357725 0.26595594 1.1811155 -19.244333 0 1646200 -19.244334 -19.244334 -0.010531453 -0.024883243 -0.017852266 0.011141149 -19.244334 0 1646300 -19.244334 -19.244334 -0.0058599378 -0.011143317 -0.0072700145 0.00083351787 -19.244334 0 1646400 -19.244334 -19.244334 -7.5116156e-05 -0.00025121872 3.9021579e-05 -1.3151329e-05 -19.244334 0 1646491 -19.244334 -19.244334 -1.8074971e-07 -2.0088883e-06 2.6926685e-06 -1.2260294e-06 -19.244334 0 Loop time of 3.08469 on 1 procs for 354 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2443333449 -19.2443342866 -19.2443342866 Force two-norm initial, final = 0.00525753 1.88876e-08 Force max component initial, final = 0.00496998 1.13305e-08 Final line search alpha, max atom move = 0.5 5.66527e-09 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.981 | 2.981 | 2.981 | 0.0 | 96.64 Neigh | 0.0022788 | 0.0022788 | 0.0022788 | 0.0 | 0.07 Comm | 0.019161 | 0.019161 | 0.019161 | 0.0 | 0.62 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.00 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.02 Other | | 0.0815 | | | 2.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43690 ave 43690 max 43690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43690 Ave neighs/atom = 376.638 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646491 -19.245658 -19.245658 -1.5840524 0.8430918 -0.92751048 -4.6677385 -19.245658 0 1646500 -19.245667 -19.245667 -0.09976749 -0.042961458 -0.01926784 -0.23707317 -19.245667 0 1646600 -19.245672 -19.245672 -0.0090311876 0.037298837 -0.011589247 -0.052803152 -19.245672 0 1646700 -19.245672 -19.245672 -0.0064708476 -0.010571618 0.0016544558 -0.01049538 -19.245672 0 1646727 -19.245672 -19.245672 0.0010365394 0.00051419607 0.0028372222 -0.00024180008 -19.245672 0 Loop time of 2.02434 on 1 procs for 236 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2456577072 -19.2456721843 -19.2456721843 Force two-norm initial, final = 0.0206565 1.32333e-05 Force max component initial, final = 0.0196415 1.19382e-05 Final line search alpha, max atom move = 1 1.19382e-05 Iterations, force evaluations = 236 471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9178 | 1.9178 | 1.9178 | 0.0 | 94.74 Neigh | 0.0087843 | 0.0087843 | 0.0087843 | 0.0 | 0.43 Comm | 0.029619 | 0.029619 | 0.029619 | 0.0 | 1.46 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.02 Other | | 0.06769 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43690 ave 43690 max 43690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43690 Ave neighs/atom = 376.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646727 -19.24859 -19.24859 -3.4659097 2.0356655 -2.1965125 -10.236882 -19.24859 0 1646800 -19.24866 -19.24866 0.082046506 0.24364006 -0.89458613 0.89708559 -19.24866 0 1646900 -19.248662 -19.248662 0.086932626 0.15164739 0.091704236 0.017446255 -19.248662 0 1647000 -19.248662 -19.248662 0.019953332 -0.00055877223 0.057952663 0.0024661044 -19.248662 0 1647100 -19.248662 -19.248662 -0.0051052769 -0.0043801056 0.0055944277 -0.016530153 -19.248662 0 1647200 -19.248662 -19.248662 -0.0069495935 -0.01016945 -0.0026002998 -0.0080790307 -19.248662 0 1647300 -19.248662 -19.248662 -0.002119492 -0.0068938744 6.2990772e-05 0.00047240761 -19.248662 0 1647400 -19.248662 -19.248662 0.00021480661 -0.0015445448 0.001045358 0.0011436067 -19.248662 0 1647500 -19.248662 -19.248662 -8.4459183e-06 0.00026369547 -0.00018731279 -0.00010172043 -19.248662 0 1647517 -19.248662 -19.248662 -0.00046556321 -0.0010308179 0.00015287119 -0.00051874293 -19.248662 0 Loop time of 7.6905 on 1 procs for 790 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2485904773 -19.2486618785 -19.2486618785 Force two-norm initial, final = 0.0455846 4.90555e-06 Force max component initial, final = 0.0430738 4.33676e-06 Final line search alpha, max atom move = 1 4.33676e-06 Iterations, force evaluations = 790 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4009 | 7.4009 | 7.4009 | 0.0 | 96.23 Neigh | 0.021303 | 0.021303 | 0.021303 | 0.0 | 0.28 Comm | 0.057852 | 0.057852 | 0.057852 | 0.0 | 0.75 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.0014517 | 0.0014517 | 0.0014517 | 0.0 | 0.02 Other | | 0.2088 | | | 2.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43650 ave 43650 max 43650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43650 Ave neighs/atom = 376.293 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1647517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647517 -19.253079 -19.253079 -5.4777404 2.8360671 -3.6586442 -15.610644 -19.253079 0 1647600 -19.253246 -19.253246 -0.4896811 0.0020331482 -1.2864593 -0.18461718 -19.253246 0 1647700 -19.253247 -19.253247 0.0020975027 0.012671115 0.011473686 -0.017852293 -19.253247 0 1647800 -19.253247 -19.253247 0.039441691 0.048834949 0.048198089 0.021292036 -19.253247 0 1647900 -19.253247 -19.253247 0.0081421483 0.049953439 -0.01768407 -0.0078429236 -19.253247 0 1648000 -19.253247 -19.253247 0.0035552182 -0.004237936 0.0071067456 0.0077968451 -19.253247 0 1648100 -19.253247 -19.253247 0.00077090684 0.0013049465 0.00042942137 0.0005783527 -19.253247 0 1648200 -19.253247 -19.253247 5.4212772e-05 -3.5505128e-05 0.00013434867 6.379477e-05 -19.253247 0 1648300 -19.253247 -19.253247 -4.0161133e-09 -1.3122379e-06 2.0727222e-06 -7.7253262e-07 -19.253247 0 1648400 -19.253247 -19.253247 1.9252875e-08 3.7381544e-08 1.1946573e-08 8.4305084e-09 -19.253247 0 1648432 -19.253247 -19.253247 -4.1872766e-09 -3.1379823e-09 -1.102814e-09 -8.3210334e-09 -19.253247 0 Loop time of 7.06903 on 1 procs for 915 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2530788342 -19.2532467692 -19.2532467692 Force two-norm initial, final = 0.0695687 5.31135e-11 Force max component initial, final = 0.0656774 3.5009e-11 Final line search alpha, max atom move = 1 3.5009e-11 Iterations, force evaluations = 915 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.853 | 6.853 | 6.853 | 0.0 | 96.94 Neigh | 0.021449 | 0.021449 | 0.021449 | 0.0 | 0.30 Comm | 0.062291 | 0.062291 | 0.062291 | 0.0 | 0.88 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0013351 | 0.0013351 | 0.0013351 | 0.0 | 0.02 Other | | 0.1307 | | | 1.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43674 ave 43674 max 43674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43674 Ave neighs/atom = 376.5 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648432 -19.259005 -19.259005 -7.0114377 3.836414 -4.7763582 -20.094369 -19.259005 0 1648500 -19.259277 -19.259277 -0.16422855 -0.55734714 -0.0050923356 0.06975383 -19.259277 0 1648600 -19.259284 -19.259284 0.088916294 -0.22498455 0.42454765 0.067185789 -19.259284 0 1648700 -19.259287 -19.259287 0.063076729 0.17205114 -0.13897627 0.15615532 -19.259287 0 1648800 -19.25929 -19.25929 -0.060962745 -0.090620952 -0.010768241 -0.081499043 -19.25929 0 1648900 -19.259291 -19.259291 0.018639695 0.16991453 0.0052618366 -0.11925728 -19.259291 0 1649000 -19.259291 -19.259291 -0.015921571 -0.01791977 -0.0012013274 -0.028643614 -19.259291 0 1649100 -19.259291 -19.259291 0.0045483383 -0.01244308 0.0075594151 0.01852868 -19.259291 0 1649200 -19.259291 -19.259291 -9.2563408e-07 -0.0016207406 -0.00015275849 0.0017707222 -19.259291 0 1649244 -19.259291 -19.259291 0.00063803344 0.00080250471 0.00075524075 0.00035635485 -19.259291 0 Loop time of 7.47476 on 1 procs for 812 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2590048777 -19.259291105 -19.259291105 Force two-norm initial, final = 0.0897649 4.94903e-06 Force max component initial, final = 0.0845259 3.3747e-06 Final line search alpha, max atom move = 1 3.3747e-06 Iterations, force evaluations = 812 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2807 | 7.2807 | 7.2807 | 0.0 | 97.40 Neigh | 0.021106 | 0.021106 | 0.021106 | 0.0 | 0.28 Comm | 0.044554 | 0.044554 | 0.044554 | 0.0 | 0.60 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.00 Modify | 0.0014377 | 0.0014377 | 0.0014377 | 0.0 | 0.02 Other | | 0.1267 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43498 ave 43498 max 43498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43498 Ave neighs/atom = 374.983 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649244 -19.266135 -19.266135 -8.4216243 4.6242263 -6.0547855 -23.834314 -19.266135 0 1649300 -19.26653 -19.26653 0.11091187 0.069878428 0.14040231 0.12245488 -19.26653 0 1649400 -19.266539 -19.266539 0.050269672 -0.042333411 -0.066022473 0.2591649 -19.266539 0 1649500 -19.266541 -19.266541 0.084495481 -0.16402436 0.40244043 0.015070377 -19.266541 0 1649600 -19.266542 -19.266542 0.042414871 0.066512851 0.044817532 0.015914231 -19.266542 0 1649700 -19.266543 -19.266543 0.040233258 0.037570631 0.050384013 0.03274513 -19.266543 0 1649800 -19.266543 -19.266543 -0.0018954522 -0.0014834555 -0.0016703458 -0.0025325553 -19.266543 0 1649900 -19.266543 -19.266543 0.00059373465 3.0959305e-05 0.0004687737 0.0012814709 -19.266543 0 1650000 -19.266543 -19.266543 -6.8438285e-05 -4.279893e-05 -2.8099114e-05 -0.00013441681 -19.266543 0 1650084 -19.266543 -19.266543 3.9533101e-05 0.00013337154 -0.00015804668 0.00014327444 -19.266543 0 Loop time of 6.62381 on 1 procs for 840 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2661347408 -19.2665427121 -19.2665427121 Force two-norm initial, final = 0.106886 1.06219e-06 Force max component initial, final = 0.100234 6.64511e-07 Final line search alpha, max atom move = 1 6.64511e-07 Iterations, force evaluations = 840 1679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3238 | 6.3238 | 6.3238 | 0.0 | 95.47 Neigh | 0.075758 | 0.075758 | 0.075758 | 0.0 | 1.14 Comm | 0.053852 | 0.053852 | 0.053852 | 0.0 | 0.81 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.00 Modify | 0.0012245 | 0.0012245 | 0.0012245 | 0.0 | 0.02 Other | | 0.169 | | | 2.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43562 ave 43562 max 43562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43562 Ave neighs/atom = 375.534 Neighbor list builds = 23 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650084 -19.274042 -19.274042 -8.9705033 5.7771502 -7.053751 -25.634909 -19.274042 0 1650100 -19.274442 -19.274442 -1.1806701 3.0769931 -3.4818292 -3.1371741 -19.274442 0 1650200 -19.274528 -19.274528 0.99420172 1.4797644 0.057324547 1.4455162 -19.274528 0 1650300 -19.274531 -19.274531 0.0022202409 0.029257909 -0.023287654 0.00069046737 -19.274531 0 1650400 -19.274531 -19.274531 0.010138987 0.0078108026 0.012390361 0.010215797 -19.274531 0 1650500 -19.274531 -19.274531 -0.0023765644 -0.0046030426 -0.0043095491 0.0017828985 -19.274531 0 1650574 -19.274531 -19.274531 0.00050329961 0.00028565959 0.00024694394 0.0009772953 -19.274531 0 Loop time of 4.10421 on 1 procs for 490 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2740417158 -19.2745308292 -19.2745308292 Force two-norm initial, final = 0.116201 4.782e-06 Force max component initial, final = 0.107777 4.10907e-06 Final line search alpha, max atom move = 1 4.10907e-06 Iterations, force evaluations = 490 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9222 | 3.9222 | 3.9222 | 0.0 | 95.57 Neigh | 0.052083 | 0.052083 | 0.052083 | 0.0 | 1.27 Comm | 0.044964 | 0.044964 | 0.044964 | 0.0 | 1.10 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.02 Other | | 0.08406 | | | 2.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43582 ave 43582 max 43582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43582 Ave neighs/atom = 375.707 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650574 -19.281933 -19.281933 -8.6004469 6.8375722 -7.9733154 -24.665597 -19.281933 0 1650600 -19.282352 -19.282352 -1.1052507 0.58470588 -0.11407952 -3.7863784 -19.282352 0 1650700 -19.282401 -19.282401 -0.024420133 0.15655657 -0.18365079 -0.046166175 -19.282401 0 1650800 -19.282402 -19.282402 -0.038634611 -0.083400473 -0.12143637 0.088933012 -19.282402 0 1650900 -19.282402 -19.282402 -0.02553802 -0.03321677 -0.046944663 0.0035473743 -19.282402 0 1651000 -19.282402 -19.282402 0.00037198492 0.00044193342 -0.00010170691 0.00077572825 -19.282402 0 1651100 -19.282402 -19.282402 0.00067115928 0.00022843016 0.00024999682 0.0015350508 -19.282402 0 1651200 -19.282402 -19.282402 0.00087585178 -0.00045930033 0.0018230869 0.0012637687 -19.282402 0 1651300 -19.282402 -19.282402 -5.9996858e-06 -3.0408179e-06 -7.1991432e-06 -7.7590964e-06 -19.282402 0 1651400 -19.282402 -19.282402 -3.1662511e-07 -5.7609436e-07 -6.2548846e-07 2.5170748e-07 -19.282402 0 1651442 -19.282402 -19.282402 -1.1358506e-10 -4.4127333e-10 -3.3801968e-10 4.3853783e-10 -19.282402 0 Loop time of 7.17306 on 1 procs for 868 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2819330092 -19.2824018561 -19.2824018561 Force two-norm initial, final = 0.114458 4.75348e-12 Force max component initial, final = 0.103671 1.85386e-12 Final line search alpha, max atom move = 1 1.85386e-12 Iterations, force evaluations = 868 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9149 | 6.9149 | 6.9149 | 0.0 | 96.40 Neigh | 0.041646 | 0.041646 | 0.041646 | 0.0 | 0.58 Comm | 0.055754 | 0.055754 | 0.055754 | 0.0 | 0.78 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.00 Modify | 0.0013225 | 0.0013225 | 0.0013225 | 0.0 | 0.02 Other | | 0.1592 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43576 ave 43576 max 43576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43576 Ave neighs/atom = 375.655 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651442 -19.288537 -19.288537 -7.1492324 7.6575979 -8.521249 -20.584046 -19.288537 0 1651500 -19.288849 -19.288849 0.090202579 0.033544526 0.029898348 0.20716486 -19.288849 0 1651600 -19.288859 -19.288859 -0.024635686 -0.097696746 0.028203926 -0.0044142378 -19.288859 0 1651700 -19.288859 -19.288859 -0.026988772 -0.096102677 0.064586455 -0.049450093 -19.288859 0 1651800 -19.28886 -19.28886 0.029718186 0.033403746 0.029779723 0.025971089 -19.28886 0 1651900 -19.28886 -19.28886 0.026865201 0.029096471 0.033534705 0.017964425 -19.28886 0 1652000 -19.28886 -19.28886 2.9115872e-05 0.00023245254 -0.0016410173 0.0014959124 -19.28886 0 1652100 -19.28886 -19.28886 -0.0020972807 0.0024686385 -0.0028004482 -0.0059600325 -19.28886 0 1652200 -19.28886 -19.28886 0.00012574828 0.00032206995 0.00011027954 -5.5104655e-05 -19.28886 0 1652269 -19.28886 -19.28886 1.3624247e-05 -7.7942342e-05 5.7882951e-05 6.093213e-05 -19.28886 0 Loop time of 7.15542 on 1 procs for 827 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2885372126 -19.2888599763 -19.2888599763 Force two-norm initial, final = 0.100382 4.82596e-07 Force max component initial, final = 0.0864921 3.27366e-07 Final line search alpha, max atom move = 1 3.27366e-07 Iterations, force evaluations = 827 1653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8701 | 6.8701 | 6.8701 | 0.0 | 96.01 Neigh | 0.048599 | 0.048599 | 0.048599 | 0.0 | 0.68 Comm | 0.047109 | 0.047109 | 0.047109 | 0.0 | 0.66 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.0013633 | 0.0013633 | 0.0013633 | 0.0 | 0.02 Other | | 0.188 | | | 2.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43608 ave 43608 max 43608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43608 Ave neighs/atom = 375.931 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652269 -19.292136 -19.292136 -3.7241553 8.3905252 -8.5005089 -11.062482 -19.292136 0 1652300 -19.29222 -19.29222 0.74360013 0.80334989 0.30992216 1.1175283 -19.29222 0 1652400 -19.292229 -19.292229 0.36201371 0.011453882 0.52737221 0.54721505 -19.292229 0 1652500 -19.292232 -19.292232 0.14047333 -0.048172544 0.26759087 0.20200166 -19.292232 0 1652600 -19.292233 -19.292233 -0.063558244 -0.21514299 -0.029761887 0.054230149 -19.292233 0 1652700 -19.292234 -19.292234 0.072854746 0.1172356 0.053427716 0.047900926 -19.292234 0 1652800 -19.292234 -19.292234 0.0057339775 0.0029922015 0.0083523093 0.0058574218 -19.292234 0 1652844 -19.292234 -19.292234 -6.8582854e-05 0.00015504005 -0.00058997643 0.00022918782 -19.292234 0 Loop time of 5.63584 on 1 procs for 575 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2921362782 -19.2922337259 -19.2922337259 Force two-norm initial, final = 0.0689855 3.0034e-06 Force max component initial, final = 0.0464732 2.47862e-06 Final line search alpha, max atom move = 1 2.47862e-06 Iterations, force evaluations = 575 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4317 | 5.4317 | 5.4317 | 0.0 | 96.38 Neigh | 0.024654 | 0.024654 | 0.024654 | 0.0 | 0.44 Comm | 0.03181 | 0.03181 | 0.03181 | 0.0 | 0.56 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.00 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.02 Other | | 0.1466 | | | 2.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43632 ave 43632 max 43632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43632 Ave neighs/atom = 376.138 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652844 -19.290984 -19.290984 1.5731539 8.5900443 -7.6206961 3.7501136 -19.290984 0 1652900 -19.290999 -19.290999 0.095074414 0.043654467 -0.038267777 0.27983655 -19.290999 0 1653000 -19.290999 -19.290999 0.0038845522 -0.0019534517 0.0043685711 0.0092385371 -19.290999 0 1653100 -19.290999 -19.290999 0.019194653 0.030747673 0.0025179634 0.024318322 -19.290999 0 1653200 -19.290999 -19.290999 -0.00068346547 0.0071544064 -0.036284261 0.027079458 -19.290999 0 1653300 -19.290999 -19.290999 -0.001062849 0.00086492883 -0.0018620669 -0.0021914089 -19.290999 0 1653400 -19.290999 -19.290999 -1.665823e-05 -5.498068e-05 -1.7652213e-05 2.2658202e-05 -19.290999 0 1653500 -19.290999 -19.290999 5.1052048e-08 -3.6344779e-07 3.5571313e-07 1.608908e-07 -19.290999 0 1653550 -19.290999 -19.290999 -2.1825856e-09 -3.4861381e-09 -1.7269519e-09 -1.3346667e-09 -19.290999 0 Loop time of 6.3886 on 1 procs for 706 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2909841147 -19.2909994003 -19.2909994003 Force two-norm initial, final = 0.0508349 4.43253e-10 Force max component initial, final = 0.0360826 9.30359e-11 Final line search alpha, max atom move = 0.5 4.65179e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1399 | 6.1399 | 6.1399 | 0.0 | 96.11 Neigh | 0.0080118 | 0.0080118 | 0.0080118 | 0.0 | 0.13 Comm | 0.067778 | 0.067778 | 0.067778 | 0.0 | 1.06 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.0011246 | 0.0011246 | 0.0011246 | 0.0 | 0.02 Other | | 0.1716 | | | 2.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43576 ave 43576 max 43576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43576 Ave neighs/atom = 375.655 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653550 -19.284279 -19.284279 7.9228904 7.9648169 -5.9813142 21.785169 -19.284279 0 1653600 -19.284584 -19.284584 0.13127254 0.13552607 0.16047776 0.097813791 -19.284584 0 1653700 -19.284599 -19.284599 -0.16635874 -0.27010216 -0.28204143 0.053067371 -19.284599 0 1653800 -19.2846 -19.2846 -0.035727772 0.078475641 0.058480966 -0.24413992 -19.2846 0 1653900 -19.2846 -19.2846 -0.013190156 -0.032553149 -0.0057653225 -0.0012519966 -19.2846 0 1654000 -19.2846 -19.2846 0.00012145722 0.00024264782 0.0010266243 -0.00090490044 -19.2846 0 1654100 -19.2846 -19.2846 -0.00035619774 0.00039093248 -0.0018716597 0.00041213397 -19.2846 0 1654200 -19.2846 -19.2846 -8.6512387e-06 -8.7716236e-06 -1.3431919e-05 -3.7501731e-06 -19.2846 0 1654266 -19.2846 -19.2846 7.5244396e-10 -2.8519541e-08 2.1362107e-08 9.4147664e-09 -19.2846 0 Loop time of 4.51623 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2842790673 -19.2845999925 -19.2845999925 Force two-norm initial, final = 0.10219 9.29989e-10 Force max component initial, final = 0.0915129 1.6696e-10 Final line search alpha, max atom move = 0.5 8.34798e-11 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3406 | 4.3406 | 4.3406 | 0.0 | 96.11 Neigh | 0.030849 | 0.030849 | 0.030849 | 0.0 | 0.68 Comm | 0.038713 | 0.038713 | 0.038713 | 0.0 | 0.86 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.02 Other | | 0.1048 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43624 ave 43624 max 43624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43624 Ave neighs/atom = 376.069 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654266 -19.272892 -19.272892 13.888268 6.6276961 -3.9306593 38.967766 -19.272892 0 1654300 -19.273774 -19.273774 -0.35511126 -0.23728395 -0.17335445 -0.65469539 -19.273774 0 1654400 -19.273843 -19.273843 -0.113385 -0.17015114 0.48497215 -0.65497601 -19.273843 0 1654500 -19.273847 -19.273847 0.36857328 0.57275044 0.31706252 0.21590689 -19.273847 0 1654600 -19.273848 -19.273848 0.12001531 0.17225303 0.08264439 0.1051485 -19.273848 0 1654700 -19.273848 -19.273848 0.026323471 0.062685439 0.031772788 -0.015487814 -19.273848 0 1654800 -19.273848 -19.273848 0.01796585 0.059620662 0.024712091 -0.030435203 -19.273848 0 1654900 -19.273848 -19.273848 0.00082620078 0.0038290443 0.0020302762 -0.0033807182 -19.273848 0 1655000 -19.273848 -19.273848 0.00084490435 0.00095507966 0.0010015655 0.0005780679 -19.273848 0 1655100 -19.273848 -19.273848 0.00077239513 4.1915057e-05 -0.00024126224 0.0025165326 -19.273848 0 1655144 -19.273848 -19.273848 -1.3289614e-05 8.602334e-06 2.4025949e-05 -7.2497125e-05 -19.273848 0 Loop time of 6.21762 on 1 procs for 878 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2728918631 -19.2738479059 -19.2738479059 Force two-norm initial, final = 0.169854 3.56516e-07 Force max component initial, final = 0.163727 3.04578e-07 Final line search alpha, max atom move = 1 3.04578e-07 Iterations, force evaluations = 878 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9985 | 5.9985 | 5.9985 | 0.0 | 96.48 Neigh | 0.033575 | 0.033575 | 0.033575 | 0.0 | 0.54 Comm | 0.049744 | 0.049744 | 0.049744 | 0.0 | 0.80 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.00 Modify | 0.0014551 | 0.0014551 | 0.0014551 | 0.0 | 0.02 Other | | 0.1341 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43530 ave 43530 max 43530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43530 Ave neighs/atom = 375.259 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1655144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655144 -19.258886 -19.258886 17.783446 4.2663131 -2.1510594 51.235084 -19.258886 0 1655200 -19.260384 -19.260384 -0.47856582 -0.14666155 0.013774975 -1.3028109 -19.260384 0 1655300 -19.260441 -19.260441 -0.061360207 0.32455478 -0.58697423 0.078338824 -19.260441 0 1655400 -19.260442 -19.260442 0.26548739 0.56347668 0.031740898 0.20124458 -19.260442 0 1655500 -19.260444 -19.260444 0.033518619 0.04439249 0.046918917 0.0092444498 -19.260444 0 1655600 -19.260445 -19.260445 0.043495141 0.019137249 0.066056935 0.045291239 -19.260445 0 1655700 -19.260445 -19.260445 0.0083617674 0.010352608 0.010064467 0.0046682273 -19.260445 0 1655800 -19.260445 -19.260445 0.02445656 0.040755245 0.014120716 0.018493719 -19.260445 0 1655900 -19.260445 -19.260445 -0.0057706215 -0.0053967507 -0.0059340492 -0.0059810644 -19.260445 0 1655968 -19.260445 -19.260445 -1.0656973e-07 -4.3359217e-07 2.7658238e-07 -1.626994e-07 -19.260445 0 Loop time of 7.39059 on 1 procs for 824 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2588859058 -19.260445209 -19.260445209 Force two-norm initial, final = 0.220117 2.64738e-08 Force max component initial, final = 0.215352 5.5443e-09 Final line search alpha, max atom move = 0.5 2.77215e-09 Iterations, force evaluations = 824 1647 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9885 | 6.9885 | 6.9885 | 0.0 | 94.56 Neigh | 0.11638 | 0.11638 | 0.11638 | 0.0 | 1.57 Comm | 0.083326 | 0.083326 | 0.083326 | 0.0 | 1.13 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.0014524 | 0.0014524 | 0.0014524 | 0.0 | 0.02 Other | | 0.2008 | | | 2.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43514 ave 43514 max 43514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43514 Ave neighs/atom = 375.121 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1655968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655968 -19.24424 -19.24424 19.183098 1.7633823 -0.81696988 56.602882 -19.24424 0 1656000 -19.245907 -19.245907 -0.99268213 -0.61057002 -0.0031945894 -2.3642818 -19.245907 0 1656100 -19.246089 -19.246089 -1.3958754 -0.8930435 -2.1847599 -1.1098228 -19.246089 0 1656200 -19.246096 -19.246096 0.3249043 0.030713042 0.36847707 0.57552278 -19.246096 0 1656300 -19.246097 -19.246097 0.030289823 0.015232294 0.04292648 0.032710695 -19.246097 0 1656400 -19.246098 -19.246098 -0.017681063 0.21943809 -0.18702803 -0.085453259 -19.246098 0 1656500 -19.246098 -19.246098 0.0028958892 0.0070404245 -0.0070496983 0.0086969413 -19.246098 0 1656600 -19.246098 -19.246098 0.0029489331 0.0042396466 -0.00085091162 0.0054580641 -19.246098 0 1656700 -19.246098 -19.246098 0.00097046581 0.00037388277 -0.0012352916 0.0037728063 -19.246098 0 1656758 -19.246098 -19.246098 -0.00020172123 -0.00012543164 -0.00010861455 -0.00037111749 -19.246098 0 Loop time of 6.73057 on 1 procs for 790 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2442401472 -19.2460982998 -19.2460982998 Force two-norm initial, final = 0.242358 2.25169e-06 Force max component initial, final = 0.238032 1.56054e-06 Final line search alpha, max atom move = 1 1.56054e-06 Iterations, force evaluations = 790 1579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4882 | 6.4882 | 6.4882 | 0.0 | 96.40 Neigh | 0.060512 | 0.060512 | 0.060512 | 0.0 | 0.90 Comm | 0.047022 | 0.047022 | 0.047022 | 0.0 | 0.70 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.0012922 | 0.0012922 | 0.0012922 | 0.0 | 0.02 Other | | 0.1333 | | | 1.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656758 -19.230264 -19.230264 18.747556 -0.36496864 -0.21243364 56.82007 -19.230264 0 1656800 -19.231964 -19.231964 -1.0118765 2.0708698 3.0758884 -8.1823876 -19.231964 0 1656900 -19.23209 -19.23209 -0.079352845 0.33990193 -0.040015599 -0.53794487 -19.23209 0 1657000 -19.232093 -19.232093 -0.2839604 -0.45013092 -0.20965328 -0.19209701 -19.232093 0 1657100 -19.232094 -19.232094 0.023219085 -0.071683283 -0.023324907 0.16466545 -19.232094 0 1657200 -19.232094 -19.232094 0.0054446057 -0.00099707093 0.0084888111 0.008842077 -19.232094 0 1657300 -19.232094 -19.232094 0.0010881385 0.0032312766 0.00036625549 -0.00033311657 -19.232094 0 1657400 -19.232094 -19.232094 0.0044194918 0.00089542945 0.0051056851 0.0072573608 -19.232094 0 1657464 -19.232094 -19.232094 -1.2227416e-06 9.5556945e-07 -1.771982e-06 -2.8518122e-06 -19.232094 0 Loop time of 6.12864 on 1 procs for 706 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2302635354 -19.2320942463 -19.2320942463 Force two-norm initial, final = 0.243186 4.91724e-07 Force max component initial, final = 0.239079 1.40409e-07 Final line search alpha, max atom move = 0.5 7.02047e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8916 | 5.8916 | 5.8916 | 0.0 | 96.13 Neigh | 0.075059 | 0.075059 | 0.075059 | 0.0 | 1.22 Comm | 0.044264 | 0.044264 | 0.044264 | 0.0 | 0.72 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0011752 | 0.0011752 | 0.0011752 | 0.0 | 0.02 Other | | 0.1163 | | | 1.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 60 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657464 -19.217551 -19.217551 17.86451 -1.2640684 0.51112322 54.346477 -19.217551 0 1657500 -19.219031 -19.219031 0.59439027 2.5334591 -1.1688007 0.41851239 -19.219031 0 1657600 -19.219173 -19.219173 0.040302106 -0.10079661 -0.12567769 0.34738062 -19.219173 0 1657700 -19.21918 -19.21918 0.00080814206 -0.017994265 0.037642651 -0.01722396 -19.21918 0 1657800 -19.21918 -19.21918 0.025935611 0.0088230317 -0.00018215312 0.069165956 -19.21918 0 1657900 -19.21918 -19.21918 0.00083060057 0.00053135993 0.0018071016 0.00015334019 -19.21918 0 1658000 -19.21918 -19.21918 -0.00010573824 -0.0015030569 0.0011444336 4.1408569e-05 -19.21918 0 1658100 -19.21918 -19.21918 -0.00069202582 -0.0014092349 -0.0009195517 0.00025270911 -19.21918 0 1658200 -19.21918 -19.21918 0.00044912967 0.00065998625 0.00071820237 -3.0799602e-05 -19.21918 0 1658300 -19.21918 -19.21918 0.00017760002 0.0001284339 0.00011290039 0.00029146576 -19.21918 0 1658328 -19.21918 -19.21918 8.2230277e-06 1.5703536e-05 1.7135209e-05 -8.169662e-06 -19.21918 0 Loop time of 8.44494 on 1 procs for 864 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2175505198 -19.2191803292 -19.2191803292 Force two-norm initial, final = 0.232598 1.14603e-07 Force max component initial, final = 0.2288 7.21753e-08 Final line search alpha, max atom move = 1 7.21753e-08 Iterations, force evaluations = 864 1725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.14 | 8.14 | 8.14 | 0.0 | 96.39 Neigh | 0.061862 | 0.061862 | 0.061862 | 0.0 | 0.73 Comm | 0.066668 | 0.066668 | 0.066668 | 0.0 | 0.79 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.0013905 | 0.0013905 | 0.0013905 | 0.0 | 0.02 Other | | 0.1748 | | | 2.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658328 -19.206405 -19.206405 16.101732 -1.687603 0.679723 49.313077 -19.206405 0 1658400 -19.207687 -19.207687 -0.020932276 0.85375262 -0.75978328 -0.15676616 -19.207687 0 1658500 -19.207734 -19.207734 0.088048508 0.053436428 -0.17416303 0.38487213 -19.207734 0 1658600 -19.207735 -19.207735 -0.012936737 0.027716176 -0.036898834 -0.029627553 -19.207735 0 1658700 -19.207736 -19.207736 0.12004685 0.055224533 0.19617415 0.10874187 -19.207736 0 1658800 -19.207736 -19.207736 0.0038757618 -1.6421514e-05 -0.018159815 0.029803522 -19.207736 0 1658900 -19.207736 -19.207736 0.00054907416 0.0024990912 -0.004557904 0.0037060353 -19.207736 0 1659000 -19.207736 -19.207736 -0.00076366741 -0.00058833157 -0.00060469598 -0.0010979747 -19.207736 0 1659100 -19.207736 -19.207736 -0.00097961248 -0.0026187379 0.00087113093 -0.0011912304 -19.207736 0 1659156 -19.207736 -19.207736 -0.00028786344 -0.00047275714 -0.00035609277 -3.4740404e-05 -19.207736 0 Loop time of 6.32698 on 1 procs for 828 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2064051398 -19.2077360838 -19.2077360838 Force two-norm initial, final = 0.211122 2.50211e-06 Force max component initial, final = 0.207725 1.99261e-06 Final line search alpha, max atom move = 1 1.99261e-06 Iterations, force evaluations = 828 1655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0348 | 6.0348 | 6.0348 | 0.0 | 95.38 Neigh | 0.094323 | 0.094323 | 0.094323 | 0.0 | 1.49 Comm | 0.051005 | 0.051005 | 0.051005 | 0.0 | 0.81 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.00139 | 0.00139 | 0.00139 | 0.0 | 0.02 Other | | 0.1452 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659156 -19.196897 -19.196897 13.557612 -2.4434729 0.69122745 42.425082 -19.196897 0 1659200 -19.19784 -19.19784 0.70106461 0.3008807 0.70740201 1.0949111 -19.19784 0 1659300 -19.197903 -19.197903 0.070061994 0.097261072 -0.080757324 0.19368223 -19.197903 0 1659400 -19.197904 -19.197904 -0.028941723 -0.026230389 -0.039951902 -0.020642876 -19.197904 0 1659500 -19.197904 -19.197904 0.056150158 0.058761318 0.071921981 0.037767176 -19.197904 0 1659600 -19.197904 -19.197904 0.00031395941 0.00081903605 0.0010578364 -0.00093499418 -19.197904 0 1659700 -19.197904 -19.197904 -0.00025916986 -0.00026690634 -0.00020123112 -0.00030937213 -19.197904 0 1659800 -19.197904 -19.197904 -1.9461019e-05 -2.0411673e-05 -2.3468247e-05 -1.4503136e-05 -19.197904 0 1659862 -19.197904 -19.197904 -1.4420316e-09 1.7610597e-07 -4.0193727e-08 -1.4023834e-07 -19.197904 0 Loop time of 5.28591 on 1 procs for 706 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1968967128 -19.1979044987 -19.1979044987 Force two-norm initial, final = 0.18191 2.45054e-08 Force max component initial, final = 0.178803 4.31575e-09 Final line search alpha, max atom move = 0.5 2.15787e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0643 | 5.0643 | 5.0643 | 0.0 | 95.81 Neigh | 0.052838 | 0.052838 | 0.052838 | 0.0 | 1.00 Comm | 0.041363 | 0.041363 | 0.041363 | 0.0 | 0.78 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.02 Other | | 0.1261 | | | 2.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659862 -19.188967 -19.188967 11.241649 -2.5995321 0.59712622 35.727354 -19.188967 0 1659900 -19.189624 -19.189624 -4.8192345 -9.9439839 -2.3283248 -2.1853949 -19.189624 0 1660000 -19.189686 -19.189686 -0.099839575 -0.0092546962 -0.059255489 -0.23100854 -19.189686 0 1660100 -19.189687 -19.189687 -0.036016365 -0.088354373 0.0010138225 -0.020708545 -19.189687 0 1660200 -19.189687 -19.189687 -0.037143485 -0.040568942 -0.025964177 -0.044897334 -19.189687 0 1660300 -19.189687 -19.189687 0.023852812 0.0053340847 0.032929787 0.033294565 -19.189687 0 1660400 -19.189687 -19.189687 0.014595358 0.027000918 0.0096466132 0.0071385423 -19.189687 0 1660500 -19.189687 -19.189687 0.0032601381 -0.005163715 0.009307498 0.0056366313 -19.189687 0 1660600 -19.189687 -19.189687 4.1877645e-05 -0.0003534883 0.00032185927 0.00015726197 -19.189687 0 1660700 -19.189687 -19.189687 6.8065032e-05 -4.4758517e-05 0.00019442726 5.452635e-05 -19.189687 0 1660797 -19.189687 -19.189687 -3.6568855e-05 4.434216e-05 -4.8739001e-05 -0.00010530972 -19.189687 0 Loop time of 7.40777 on 1 procs for 935 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1889670521 -19.1896871971 -19.1896871971 Force two-norm initial, final = 0.153361 5.73733e-07 Force max component initial, final = 0.150645 4.44037e-07 Final line search alpha, max atom move = 1 4.44037e-07 Iterations, force evaluations = 935 1869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1406 | 7.1406 | 7.1406 | 0.0 | 96.39 Neigh | 0.038213 | 0.038213 | 0.038213 | 0.0 | 0.52 Comm | 0.051629 | 0.051629 | 0.051629 | 0.0 | 0.70 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0015802 | 0.0015802 | 0.0015802 | 0.0 | 0.02 Other | | 0.1755 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660797 -19.182554 -19.182554 9.1275441 -2.2730616 0.56139094 29.094303 -19.182554 0 1660800 -19.182587 -19.182587 4.8793715 2.8215825 2.3184132 9.4981187 -19.182587 0 1660900 -19.183029 -19.183029 0.53248195 0.35992408 0.0044242314 1.2330975 -19.183029 0 1661000 -19.183034 -19.183034 -0.013009197 0.092864672 -0.08177488 -0.050117384 -19.183034 0 1661100 -19.183035 -19.183035 0.036748784 0.15412464 -0.18310361 0.13922533 -19.183035 0 1661200 -19.183036 -19.183036 0.0081007877 0.0061513852 0.0057739543 0.012377024 -19.183036 0 1661300 -19.183036 -19.183036 -0.00042054457 0.00040074598 6.0954328e-05 -0.001723334 -19.183036 0 1661386 -19.183036 -19.183036 0.0003932578 0.00053374029 0.00041490532 0.00023112779 -19.183036 0 Loop time of 5.04588 on 1 procs for 589 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1825542249 -19.183036408 -19.183036408 Force two-norm initial, final = 0.124952 3.04663e-06 Force max component initial, final = 0.122725 2.25222e-06 Final line search alpha, max atom move = 1 2.25222e-06 Iterations, force evaluations = 589 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8217 | 4.8217 | 4.8217 | 0.0 | 95.56 Neigh | 0.064864 | 0.064864 | 0.064864 | 0.0 | 1.29 Comm | 0.053028 | 0.053028 | 0.053028 | 0.0 | 1.05 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.02 Other | | 0.1052 | | | 2.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661386 -19.1776 -19.1776 6.7617746 -2.2859787 0.31699963 22.254303 -19.1776 0 1661400 -19.177839 -19.177839 -0.76880389 6.3327775 -5.2380632 -3.4011259 -19.177839 0 1661500 -19.177889 -19.177889 0.20725944 0.3493714 0.35292227 -0.080515341 -19.177889 0 1661600 -19.17789 -19.17789 -0.030418322 0.00089528052 0.0077031036 -0.099853351 -19.17789 0 1661700 -19.17789 -19.17789 -0.014671391 -0.015540514 -0.015754914 -0.012718743 -19.17789 0 1661800 -19.17789 -19.17789 -0.026901339 -0.030300302 -0.043695388 -0.0067083255 -19.17789 0 1661900 -19.17789 -19.17789 -0.0223509 -0.01191114 -0.029710368 -0.025431193 -19.17789 0 1662000 -19.17789 -19.17789 -0.00058688104 -0.00025930608 -0.00029990074 -0.0012014363 -19.17789 0 1662007 -19.17789 -19.17789 -5.0140092e-05 3.4360359e-05 9.1925904e-05 -0.00027670654 -19.17789 0 Loop time of 4.42225 on 1 procs for 621 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1776002792 -19.1778900844 -19.1778900844 Force two-norm initial, final = 0.09581 1.26101e-06 Force max component initial, final = 0.0939033 1.16758e-06 Final line search alpha, max atom move = 1 1.16758e-06 Iterations, force evaluations = 621 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.228 | 4.228 | 4.228 | 0.0 | 95.61 Neigh | 0.05379 | 0.05379 | 0.05379 | 0.0 | 1.22 Comm | 0.049447 | 0.049447 | 0.049447 | 0.0 | 1.12 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.02 Other | | 0.08983 | | | 2.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662007 -19.174044 -19.174044 5.0505507 -1.358038 0.34129975 16.16839 -19.174044 0 1662100 -19.174196 -19.174196 -0.063723635 -0.18754011 -0.5635496 0.5599188 -19.174196 0 1662200 -19.174197 -19.174197 -0.030235245 -0.077144038 -0.03875291 0.025191214 -19.174197 0 1662300 -19.174197 -19.174197 -0.038176758 -0.043693507 -0.026999368 -0.043837399 -19.174197 0 1662400 -19.174197 -19.174197 0.0016475551 0.012684017 -0.0082052094 0.00046385729 -19.174197 0 1662500 -19.174197 -19.174197 0.0013257543 -0.0013011836 0.0013824285 0.003896018 -19.174197 0 1662600 -19.174197 -19.174197 0.00016461662 0.00011442246 0.00027162387 0.00010780353 -19.174197 0 1662700 -19.174197 -19.174197 1.9598424e-06 5.2251284e-05 -5.2931523e-05 6.5597659e-06 -19.174197 0 1662713 -19.174197 -19.174197 -3.459801e-08 1.4299818e-07 3.0930744e-08 -2.7772295e-07 -19.174197 0 Loop time of 5.44721 on 1 procs for 706 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1740435589 -19.1741966877 -19.1741966877 Force two-norm initial, final = 0.0694855 4.2812e-08 Force max component initial, final = 0.0682407 8.80857e-09 Final line search alpha, max atom move = 0.5 4.40429e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2641 | 5.2641 | 5.2641 | 0.0 | 96.64 Neigh | 0.014968 | 0.014968 | 0.014968 | 0.0 | 0.27 Comm | 0.038314 | 0.038314 | 0.038314 | 0.0 | 0.70 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.00 Modify | 0.0011845 | 0.0011845 | 0.0011845 | 0.0 | 0.02 Other | | 0.1285 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662713 -19.171833 -19.171833 3.0965921 -1.008375 0.2902037 10.007947 -19.171833 0 1662800 -19.171891 -19.171891 -0.11046486 -0.27594338 -0.063332774 0.0078815853 -19.171891 0 1662900 -19.171892 -19.171892 0.15390277 0.16354679 0.16112522 0.13703631 -19.171892 0 1663000 -19.171892 -19.171892 -0.10929409 0.009895464 -0.14257668 -0.19520107 -19.171892 0 1663100 -19.171892 -19.171892 -0.0020885101 -0.03751609 -0.026142319 0.057392878 -19.171892 0 1663200 -19.171892 -19.171892 0.0013992633 0.0039926817 0.00087507908 -0.0006699708 -19.171892 0 1663300 -19.171892 -19.171892 0.0011044249 0.0001270736 0.001336994 0.0018492072 -19.171892 0 1663400 -19.171892 -19.171892 -0.00095282979 -0.00086490963 -0.0015789059 -0.00041467387 -19.171892 0 1663500 -19.171892 -19.171892 -2.9608385e-05 -2.1486501e-05 -0.00012525772 5.7919063e-05 -19.171892 0 1663600 -19.171892 -19.171892 -1.7084076e-06 -1.0679392e-06 -2.1415043e-06 -1.9157792e-06 -19.171892 0 1663700 -19.171892 -19.171892 -6.1911239e-07 -8.4618818e-08 -1.2542724e-06 -5.1844596e-07 -19.171892 0 1663800 -19.171892 -19.171892 -5.9050911e-10 2.1970867e-09 2.2318142e-10 -4.1917954e-09 -19.171892 0 1663900 -19.171892 -19.171892 1.5503882e-09 2.3347471e-09 1.011519e-09 1.3048986e-09 -19.171892 0 1663931 -19.171892 -19.171892 8.0684081e-11 9.8825503e-11 -1.2927071e-11 1.5615381e-10 -19.171892 0 Loop time of 8.31034 on 1 procs for 1218 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1718326957 -19.1718923023 -19.1718923023 Force two-norm initial, final = 0.0430852 8.48851e-13 Force max component initial, final = 0.0422479 6.59195e-13 Final line search alpha, max atom move = 1 6.59195e-13 Iterations, force evaluations = 1218 2433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0569 | 8.0569 | 8.0569 | 0.0 | 96.95 Neigh | 0.0083344 | 0.0083344 | 0.0083344 | 0.0 | 0.10 Comm | 0.063134 | 0.063134 | 0.063134 | 0.0 | 0.76 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.0020339 | 0.0020339 | 0.0020339 | 0.0 | 0.02 Other | | 0.1796 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663931 -19.170943 -19.170943 1.3261449 -0.21636759 0.088703547 4.1060988 -19.170943 0 1664000 -19.170952 -19.170952 -0.047067054 -0.035674691 0.088897628 -0.1944241 -19.170952 0 1664100 -19.170953 -19.170953 -0.012499076 -0.037300514 0.013066966 -0.013263679 -19.170953 0 1664200 -19.170953 -19.170953 0.0045547029 0.035657657 -0.029452838 0.0074592901 -19.170953 0 1664300 -19.170953 -19.170953 -0.0034439439 0.0026164712 -0.0074646708 -0.0054836322 -19.170953 0 1664400 -19.170953 -19.170953 -0.0029694407 -0.00095112449 -0.0006339348 -0.0073232627 -19.170953 0 1664500 -19.170953 -19.170953 -0.0011664682 -0.0014053581 0.0019228465 -0.0040168929 -19.170953 0 1664600 -19.170953 -19.170953 -5.2359928e-05 -0.00023608158 2.8827099e-05 5.0174702e-05 -19.170953 0 1664700 -19.170953 -19.170953 -4.7716163e-05 3.292187e-05 1.9254513e-05 -0.00019532487 -19.170953 0 1664800 -19.170953 -19.170953 5.3709111e-05 8.1058909e-05 8.1674495e-05 -1.6060697e-06 -19.170953 0 1664879 -19.170953 -19.170953 1.4382852e-06 -1.8975608e-07 -8.1541532e-08 4.5861532e-06 -19.170953 0 Loop time of 7.4266 on 1 procs for 948 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1709426165 -19.1709527034 -19.1709527034 Force two-norm initial, final = 0.0176073 2.49243e-08 Force max component initial, final = 0.0173357 1.93625e-08 Final line search alpha, max atom move = 1 1.93625e-08 Iterations, force evaluations = 948 1893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1693 | 7.1693 | 7.1693 | 0.0 | 96.53 Neigh | 0.019346 | 0.019346 | 0.019346 | 0.0 | 0.26 Comm | 0.067256 | 0.067256 | 0.067256 | 0.0 | 0.91 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0015285 | 0.0015285 | 0.0015285 | 0.0 | 0.02 Other | | 0.169 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664879 -19.171369 -19.171369 -0.42594689 0.37781143 0.015878747 -1.6715308 -19.171369 0 1664900 -19.17137 -19.17137 0.058040461 0.17766975 -0.025465537 0.021917171 -19.17137 0 1665000 -19.171371 -19.171371 0.023286064 0.056651892 0.0014078984 0.011798401 -19.171371 0 1665100 -19.171371 -19.171371 0.0088552294 0.016144112 0.013940635 -0.0035190582 -19.171371 0 1665200 -19.171371 -19.171371 0.01007043 0.0087175396 0.022953509 -0.0014597588 -19.171371 0 1665300 -19.171371 -19.171371 0.0002613595 -0.0021508378 0.0021980105 0.00073690584 -19.171371 0 1665332 -19.171371 -19.171371 5.5584978e-06 7.490002e-06 5.074068e-06 4.1114233e-06 -19.171371 0 Loop time of 4.19267 on 1 procs for 453 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1713688084 -19.1713705695 -19.1713705695 Force two-norm initial, final = 0.00733774 7.87579e-08 Force max component initial, final = 0.00705747 3.16233e-08 Final line search alpha, max atom move = 1 3.16233e-08 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0621 | 4.0621 | 4.0621 | 0.0 | 96.89 Neigh | 0.0019009 | 0.0019009 | 0.0019009 | 0.0 | 0.05 Comm | 0.038807 | 0.038807 | 0.038807 | 0.0 | 0.93 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.02 Other | | 0.08893 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665332 -19.173101 -19.173101 -2.31409 0.57307715 -0.15441106 -7.3609361 -19.173101 0 1665400 -19.173134 -19.173134 0.60011928 0.36670227 -0.020413308 1.4540689 -19.173134 0 1665500 -19.173135 -19.173135 -0.0019988804 0.0015981286 0.00040769925 -0.0080024692 -19.173135 0 1665600 -19.173135 -19.173135 -0.00042668424 -0.0031373982 0.00052873775 0.0013286077 -19.173135 0 1665700 -19.173135 -19.173135 0.0001993743 0.00025121181 0.00014839406 0.00019851705 -19.173135 0 1665777 -19.173135 -19.173135 -3.827332e-05 3.6458242e-05 -0.00012781365 -2.3464553e-05 -19.173135 0 Loop time of 4.69425 on 1 procs for 445 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1731005411 -19.1731345326 -19.1731345326 Force two-norm initial, final = 0.0316221 5.74649e-07 Force max component initial, final = 0.0310785 5.39594e-07 Final line search alpha, max atom move = 1 5.39594e-07 Iterations, force evaluations = 445 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4672 | 4.4672 | 4.4672 | 0.0 | 95.16 Neigh | 0.041254 | 0.041254 | 0.041254 | 0.0 | 0.88 Comm | 0.064619 | 0.064619 | 0.064619 | 0.0 | 1.38 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.00 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.02 Other | | 0.1202 | | | 2.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665777 -19.176168 -19.176168 -3.9176233 1.3159345 -0.26563522 -12.803169 -19.176168 0 1665800 -19.176257 -19.176257 -0.19125276 -0.96750571 -0.50306265 0.89681007 -19.176257 0 1665900 -19.176273 -19.176273 -0.098621163 -0.10240982 -0.10032258 -0.093131092 -19.176273 0 1666000 -19.176273 -19.176273 0.059213231 -0.0059884879 0.17645851 0.0071696657 -19.176273 0 1666100 -19.176273 -19.176273 0.054174019 0.10013156 -0.0045057039 0.066896198 -19.176273 0 1666200 -19.176273 -19.176273 0.00036088094 0.0014145368 -0.001522577 0.001190683 -19.176273 0 1666300 -19.176273 -19.176273 0.000566848 0.0024005325 -0.00037714802 -0.00032284049 -19.176273 0 1666400 -19.176273 -19.176273 6.5210624e-05 -0.00043650215 -4.0068762e-05 0.00067220278 -19.176273 0 1666500 -19.176273 -19.176273 0.00028170275 0.00051766751 0.00018239543 0.00014504531 -19.176273 0 1666600 -19.176273 -19.176273 -5.1263091e-05 -8.7334898e-05 -6.2445633e-06 -6.0209811e-05 -19.176273 0 1666700 -19.176273 -19.176273 -1.3180808e-06 -3.6388676e-05 2.2767977e-05 9.6664568e-06 -19.176273 0 1666800 -19.176273 -19.176273 1.9238367e-05 8.8947819e-06 3.5414174e-05 1.3406147e-05 -19.176273 0 1666834 -19.176273 -19.176273 -5.3925542e-09 -1.7961506e-09 -1.2308897e-09 -1.3150622e-08 -19.176273 0 Loop time of 8.69177 on 1 procs for 1057 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1761677796 -19.1762731294 -19.1762731294 Force two-norm initial, final = 0.0551247 1.42016e-08 Force max component initial, final = 0.054051 2.97314e-09 Final line search alpha, max atom move = 0.5 1.48657e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3806 | 8.3806 | 8.3806 | 0.0 | 96.42 Neigh | 0.040731 | 0.040731 | 0.040731 | 0.0 | 0.47 Comm | 0.076605 | 0.076605 | 0.076605 | 0.0 | 0.88 Output | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.00 Modify | 0.002027 | 0.002027 | 0.002027 | 0.0 | 0.02 Other | | 0.1915 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666834 -19.180613 -19.180613 -5.7317433 1.4431956 -0.37601632 -18.262409 -19.180613 0 1666900 -19.180824 -19.180824 0.25160839 0.57378201 -0.14721756 0.32826073 -19.180824 0 1667000 -19.18083 -19.18083 -0.073461747 -0.34448443 -0.59107668 0.71517587 -19.18083 0 1667100 -19.180831 -19.180831 -9.0435116e-07 0.0017085231 -0.000322003 -0.0013892331 -19.180831 0 1667200 -19.180831 -19.180831 -0.00017633763 0.00039797344 -0.00092811192 1.1255742e-06 -19.180831 0 1667300 -19.180831 -19.180831 5.4240548e-05 1.5659843e-05 4.3765925e-05 0.00010329588 -19.180831 0 1667400 -19.180831 -19.180831 1.8044186e-06 1.5125718e-06 2.6789971e-06 1.2216871e-06 -19.180831 0 1667477 -19.180831 -19.180831 -3.6883919e-09 -1.1100546e-08 1.5082852e-08 -1.5047482e-08 -19.180831 0 Loop time of 4.91447 on 1 procs for 643 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1806133687 -19.1808313251 -19.1808313251 Force two-norm initial, final = 0.0784559 1.73075e-10 Force max component initial, final = 0.0770859 6.36515e-11 Final line search alpha, max atom move = 1 6.36515e-11 Iterations, force evaluations = 643 1285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7389 | 4.7389 | 4.7389 | 0.0 | 96.43 Neigh | 0.021918 | 0.021918 | 0.021918 | 0.0 | 0.45 Comm | 0.036134 | 0.036134 | 0.036134 | 0.0 | 0.74 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 0.02 Other | | 0.1163 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 25 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667477 -19.186493 -19.186493 -7.3168143 1.8484214 -0.29605874 -23.502806 -19.186493 0 1667500 -19.186814 -19.186814 -0.34028214 1.1634366 0.86799563 -3.0522787 -19.186814 0 1667600 -19.186862 -19.186862 -0.083444408 -0.253712 0.62414776 -0.62076899 -19.186862 0 1667700 -19.186863 -19.186863 0.008722159 0.005758106 0.013044944 0.007363427 -19.186863 0 1667800 -19.186863 -19.186863 -0.02730044 -0.040473497 -0.007751309 -0.033676514 -19.186863 0 1667900 -19.186863 -19.186863 0.0031523086 0.00091294524 0.0052738359 0.0032701447 -19.186863 0 1668000 -19.186863 -19.186863 0.0068142317 0.0040669144 0.0089959842 0.0073797964 -19.186863 0 1668100 -19.186863 -19.186863 0.0033037531 0.0019396173 0.0031202695 0.0048513725 -19.186863 0 1668200 -19.186863 -19.186863 -0.0049162354 -0.0015898597 -0.0095601845 -0.003598662 -19.186863 0 1668300 -19.186863 -19.186863 -0.0018711618 -0.0029882052 -0.0003998602 -0.0022254202 -19.186863 0 1668400 -19.186863 -19.186863 -0.0019664887 -0.00015333512 -0.0036811915 -0.0020649394 -19.186863 0 1668500 -19.186863 -19.186863 -0.0003330168 -0.0041586303 0.00019776986 0.00296181 -19.186863 0 1668600 -19.186863 -19.186863 -0.00027328234 -0.00019936035 -4.945726e-05 -0.00057102941 -19.186863 0 1668700 -19.186863 -19.186863 -1.9317641e-05 -2.2810406e-05 -1.9129262e-05 -1.6013254e-05 -19.186863 0 1668718 -19.186863 -19.186863 -1.3044117e-05 0.00010314791 6.0179977e-05 -0.00020246024 -19.186863 0 Loop time of 10.6854 on 1 procs for 1241 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1864934712 -19.1868630487 -19.1868630487 Force two-norm initial, final = 0.100951 9.9338e-07 Force max component initial, final = 0.0991825 8.54385e-07 Final line search alpha, max atom move = 1 8.54385e-07 Iterations, force evaluations = 1241 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.327 | 10.327 | 10.327 | 0.0 | 96.64 Neigh | 0.04029 | 0.04029 | 0.04029 | 0.0 | 0.38 Comm | 0.082765 | 0.082765 | 0.082765 | 0.0 | 0.77 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.0023816 | 0.0023816 | 0.0023816 | 0.0 | 0.02 Other | | 0.2329 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7267 ave 7267 max 7267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668718 -19.193882 -19.193882 -8.9380625 2.142386 -0.39773198 -28.558842 -19.193882 0 1668800 -19.194435 -19.194435 0.90845833 -1.2536503 0.39599198 3.5830333 -19.194435 0 1668900 -19.194442 -19.194442 0.032624652 0.035349718 0.023068266 0.039455971 -19.194442 0 1669000 -19.194442 -19.194442 -0.0016565531 -0.0088740148 -0.0107196 0.014623955 -19.194442 0 1669100 -19.194442 -19.194442 0.005209465 0.015428184 -0.0079277272 0.0081279378 -19.194442 0 1669200 -19.194442 -19.194442 0.00020726878 0.00045629214 -0.00054177434 0.00070728854 -19.194442 0 1669263 -19.194442 -19.194442 -0.000206244 6.5468342e-05 -0.0018841005 0.0011999002 -19.194442 0 Loop time of 4.33505 on 1 procs for 545 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1938816851 -19.1944421718 -19.1944421718 Force two-norm initial, final = 0.122638 9.68613e-06 Force max component initial, final = 0.120483 7.94594e-06 Final line search alpha, max atom move = 1 7.94594e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1529 | 4.1529 | 4.1529 | 0.0 | 95.80 Neigh | 0.044823 | 0.044823 | 0.044823 | 0.0 | 1.03 Comm | 0.03483 | 0.03483 | 0.03483 | 0.0 | 0.80 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 0.03 Other | | 0.1012 | | | 2.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669263 -19.202828 -19.202828 -10.792264 1.9625317 -0.64465433 -33.69467 -19.202828 0 1669300 -19.203575 -19.203575 0.10075414 0.12197944 -0.19333895 0.37362193 -19.203575 0 1669400 -19.203619 -19.203619 -0.17134492 -0.020597865 -0.4074897 -0.085947185 -19.203619 0 1669500 -19.20362 -19.20362 0.042449612 0.081378688 0.052962338 -0.0069921879 -19.20362 0 1669600 -19.20362 -19.20362 -0.0048037847 -0.024684857 0.055278408 -0.045004904 -19.20362 0 1669700 -19.20362 -19.20362 -0.0041773943 0.0023217772 -4.6692754e-05 -0.014807267 -19.20362 0 1669800 -19.20362 -19.20362 -0.0026806901 0.0025045333 -0.00044999194 -0.010096612 -19.20362 0 1669828 -19.20362 -19.20362 -0.00031219854 -0.00029086628 -0.00033966441 -0.00030606493 -19.20362 0 Loop time of 4.09351 on 1 procs for 565 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2028275131 -19.2036199877 -19.2036199877 Force two-norm initial, final = 0.144512 2.80397e-06 Force max component initial, final = 0.142097 1.43188e-06 Final line search alpha, max atom move = 1 1.43188e-06 Iterations, force evaluations = 565 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9094 | 3.9094 | 3.9094 | 0.0 | 95.50 Neigh | 0.044982 | 0.044982 | 0.044982 | 0.0 | 1.10 Comm | 0.036065 | 0.036065 | 0.036065 | 0.0 | 0.88 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.00 Modify | 0.0011177 | 0.0011177 | 0.0011177 | 0.0 | 0.03 Other | | 0.1018 | | | 2.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7357 ave 7357 max 7357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669828 -19.213359 -19.213359 -12.43172 1.6715911 -0.63090886 -38.335842 -19.213359 0 1669900 -19.214389 -19.214389 3.0203327 1.6736466 2.9813717 4.4059799 -19.214389 0 1670000 -19.214408 -19.214408 0.028370047 0.0069615014 0.10920438 -0.031055742 -19.214408 0 1670100 -19.214408 -19.214408 -0.026338696 -0.033002438 -0.024618369 -0.02139528 -19.214408 0 1670200 -19.214408 -19.214408 -0.0094676372 -0.0083084866 -0.0063885863 -0.013705839 -19.214408 0 1670300 -19.214408 -19.214408 -0.00076725183 0.00094020986 -0.0041265449 0.00088457959 -19.214408 0 1670400 -19.214408 -19.214408 -0.000102886 0.00021234107 -0.00029382955 -0.00022716952 -19.214408 0 1670500 -19.214408 -19.214408 -0.00039907702 -0.00092921986 0.00021055565 -0.00047856686 -19.214408 0 1670534 -19.214408 -19.214408 9.1654936e-08 1.4653339e-06 1.1509846e-06 -2.3413537e-06 -19.214408 0 Loop time of 5.93898 on 1 procs for 706 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2133594263 -19.2144082186 -19.2144082186 Force two-norm initial, final = 0.164269 4.20872e-07 Force max component initial, final = 0.1616 8.9169e-08 Final line search alpha, max atom move = 0.5 4.45845e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7232 | 5.7232 | 5.7232 | 0.0 | 96.37 Neigh | 0.046917 | 0.046917 | 0.046917 | 0.0 | 0.79 Comm | 0.047239 | 0.047239 | 0.047239 | 0.0 | 0.80 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0013628 | 0.0013628 | 0.0013628 | 0.0 | 0.02 Other | | 0.12 | | | 2.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 50 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670534 -19.225426 -19.225426 -13.955071 1.2078693 -0.46258151 -42.610501 -19.225426 0 1670600 -19.22671 -19.22671 0.29190912 0.024071014 0.45384104 0.39781532 -19.22671 0 1670700 -19.226728 -19.226728 -1.1876378 -1.2874554 -0.55683771 -1.7186204 -19.226728 0 1670800 -19.22674 -19.22674 -0.025413958 -0.056666955 -0.025580666 0.0060057459 -19.22674 0 1670900 -19.22674 -19.22674 -0.047822126 -0.0588649 -0.062138482 -0.022462996 -19.22674 0 1671000 -19.22674 -19.22674 0.0050320066 0.0039069102 0.0066728613 0.0045162484 -19.22674 0 1671052 -19.22674 -19.22674 6.4974031e-05 0.00024727247 -4.2122226e-05 -1.0228154e-05 -19.22674 0 Loop time of 4.08451 on 1 procs for 518 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2254263393 -19.2267397799 -19.2267397799 Force two-norm initial, final = 0.182414 1.28385e-06 Force max component initial, final = 0.179531 1.04117e-06 Final line search alpha, max atom move = 0.5 5.20583e-07 Iterations, force evaluations = 518 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9016 | 3.9016 | 3.9016 | 0.0 | 95.52 Neigh | 0.047144 | 0.047144 | 0.047144 | 0.0 | 1.15 Comm | 0.050702 | 0.050702 | 0.050702 | 0.0 | 1.24 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 0.02 Other | | 0.08383 | | | 2.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 51 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671052 -19.23883 -19.23883 -14.908541 0.56631383 -0.10026818 -45.191669 -19.23883 0 1671100 -19.240229 -19.240229 0.53260915 3.7026343 2.3790171 -4.483824 -19.240229 0 1671200 -19.240341 -19.240341 -0.28460535 0.35659818 -0.16523429 -1.04518 -19.240341 0 1671300 -19.240346 -19.240346 -0.21028848 -0.62606424 -0.012121236 0.007320027 -19.240346 0 1671400 -19.24035 -19.24035 -0.094330902 0.054233641 -0.58344205 0.2462157 -19.24035 0 1671500 -19.240353 -19.240353 0.048308592 -0.0055435021 0.11096196 0.039507317 -19.240353 0 1671600 -19.240353 -19.240353 -0.0011124526 -0.015674362 0.0102263 0.0021107034 -19.240353 0 1671700 -19.240353 -19.240353 -0.0039985538 -0.0024641684 -0.0042156139 -0.0053158791 -19.240353 0 1671800 -19.240353 -19.240353 0.002681308 -0.00069158577 0.0067994458 0.001936064 -19.240353 0 1671900 -19.240353 -19.240353 0.0001380598 0.00033199306 0.00064538346 -0.00056319713 -19.240353 0 1672000 -19.240353 -19.240353 0.00047540949 0.0013932868 0.00053305864 -0.00050011692 -19.240353 0 1672100 -19.240353 -19.240353 0.00033816884 0.0011818613 -0.00038097565 0.00021362084 -19.240353 0 1672200 -19.240353 -19.240353 -1.4766443e-05 -0.0004333301 0.00020645481 0.00018257596 -19.240353 0 1672300 -19.240353 -19.240353 -1.7401315e-06 -0.00018058066 0.00023734199 -6.1981723e-05 -19.240353 0 1672349 -19.240353 -19.240353 1.1262715e-05 0.00010782974 3.6458572e-05 -0.00011050017 -19.240353 0 Loop time of 11.5105 on 1 procs for 1297 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2388298447 -19.2403528387 -19.2403528387 Force two-norm initial, final = 0.193405 6.72288e-07 Force max component initial, final = 0.190302 4.65339e-07 Final line search alpha, max atom move = 1 4.65339e-07 Iterations, force evaluations = 1297 2590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.993 | 10.993 | 10.993 | 0.0 | 95.50 Neigh | 0.092439 | 0.092439 | 0.092439 | 0.0 | 0.80 Comm | 0.09677 | 0.09677 | 0.09677 | 0.0 | 0.84 Output | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.00 Modify | 0.0026197 | 0.0026197 | 0.0026197 | 0.0 | 0.02 Other | | 0.3254 | | | 2.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672349 -19.253036 -19.253036 -15.440129 -0.81432358 0.4011035 -45.907167 -19.253036 0 1672400 -19.25457 -19.25457 -0.027865418 -0.23800205 0.003328396 0.1510774 -19.25457 0 1672500 -19.254642 -19.254642 0.0072452793 -0.091527422 0.21367472 -0.10041146 -19.254642 0 1672600 -19.254643 -19.254643 0.19206094 0.44072182 -0.027075265 0.16253626 -19.254643 0 1672700 -19.254643 -19.254643 0.016897394 0.014835486 0.019144627 0.01671207 -19.254643 0 1672800 -19.254643 -19.254643 -0.0009058213 -0.00058262795 0.00047404664 -0.0026088826 -19.254643 0 1672900 -19.254643 -19.254643 0.002132158 -0.0016361666 0.0046120049 0.0034206356 -19.254643 0 1673000 -19.254643 -19.254643 2.8751171e-06 2.3826131e-05 -1.6156091e-05 9.5531091e-07 -19.254643 0 1673027 -19.254643 -19.254643 -0.00013701785 -0.00029996661 -0.00019394464 8.2857709e-05 -19.254643 0 Loop time of 5.5668 on 1 procs for 678 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.253035604 -19.2546431296 -19.2546431296 Force two-norm initial, final = 0.196494 1.54529e-06 Force max component initial, final = 0.193205 1.26157e-06 Final line search alpha, max atom move = 1 1.26157e-06 Iterations, force evaluations = 678 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3124 | 5.3124 | 5.3124 | 0.0 | 95.43 Neigh | 0.067672 | 0.067672 | 0.067672 | 0.0 | 1.22 Comm | 0.051954 | 0.051954 | 0.051954 | 0.0 | 0.93 Output | 0.0081718 | 0.0081718 | 0.0081718 | 0.0 | 0.15 Modify | 0.0015035 | 0.0015035 | 0.0015035 | 0.0 | 0.03 Other | | 0.1251 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 67 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673027 -19.267072 -19.267072 -15.105119 -2.6232046 1.1584427 -43.850594 -19.267072 0 1673100 -19.268513 -19.268513 -2.1295961 1.3468795 -6.473584 -1.2620837 -19.268513 0 1673200 -19.268551 -19.268551 -0.068713004 -0.035564163 0.090180255 -0.2607551 -19.268551 0 1673300 -19.268552 -19.268552 -0.0017153157 -0.0029937035 -0.0031551683 0.0010029246 -19.268552 0 1673400 -19.268552 -19.268552 -0.00029133358 -0.00046425504 -0.00045113883 4.1393145e-05 -19.268552 0 1673500 -19.268552 -19.268552 5.4626988e-05 8.6116527e-05 0.00010075521 -2.2990771e-05 -19.268552 0 1673600 -19.268552 -19.268552 -5.0944801e-06 -6.4924274e-06 -2.9299543e-06 -5.8610586e-06 -19.268552 0 1673700 -19.268552 -19.268552 1.2519118e-08 1.4893875e-08 8.6501014e-09 1.4013379e-08 -19.268552 0 1673729 -19.268552 -19.268552 -3.185918e-09 -2.6108879e-09 -7.1649172e-09 2.1805105e-10 -19.268552 0 Loop time of 5.76796 on 1 procs for 702 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2670717907 -19.26855224 -19.26855224 Force two-norm initial, final = 0.188019 5.84902e-11 Force max component initial, final = 0.184445 3.0122e-11 Final line search alpha, max atom move = 1 3.0122e-11 Iterations, force evaluations = 702 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5154 | 5.5154 | 5.5154 | 0.0 | 95.62 Neigh | 0.074606 | 0.074606 | 0.074606 | 0.0 | 1.29 Comm | 0.050801 | 0.050801 | 0.050801 | 0.0 | 0.88 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.00 Modify | 0.0014727 | 0.0014727 | 0.0014727 | 0.0 | 0.03 Other | | 0.1255 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673729 -19.27945 -19.27945 -13.279993 -4.7490057 2.5250996 -37.616072 -19.27945 0 1673800 -19.280494 -19.280494 -0.50802588 -0.099018051 -0.5809986 -0.84406099 -19.280494 0 1673900 -19.280506 -19.280506 -0.21413408 -0.18117826 -0.40400716 -0.057216822 -19.280506 0 1674000 -19.28051 -19.28051 -0.29843392 -0.245994 -0.32341088 -0.3258969 -19.28051 0 1674100 -19.280523 -19.280523 0.30829467 0.64866109 0.47133976 -0.19511684 -19.280523 0 1674200 -19.280529 -19.280529 -0.018677157 -0.000118884 -0.040743575 -0.015169013 -19.280529 0 1674300 -19.280529 -19.280529 -0.0037853805 -0.009537465 0.0013974071 -0.0032160835 -19.280529 0 1674400 -19.280529 -19.280529 -0.0017278528 6.2899056e-05 -0.003618951 -0.0016275063 -19.280529 0 1674500 -19.280529 -19.280529 -0.00022318124 -0.00039079655 -0.0015682695 0.0012895223 -19.280529 0 1674600 -19.280529 -19.280529 -4.7081928e-05 -0.00033604533 0.00026479051 -6.9990958e-05 -19.280529 0 1674700 -19.280529 -19.280529 3.672859e-05 8.4663903e-05 4.0426353e-05 -1.4904486e-05 -19.280529 0 1674768 -19.280529 -19.280529 -3.0017586e-05 -4.9396217e-05 1.7611534e-06 -4.2417694e-05 -19.280529 0 Loop time of 8.23571 on 1 procs for 1039 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2794498842 -19.2805290829 -19.2805290829 Force two-norm initial, final = 0.162499 2.78534e-07 Force max component initial, final = 0.158138 2.07559e-07 Final line search alpha, max atom move = 1 2.07559e-07 Iterations, force evaluations = 1039 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9365 | 7.9365 | 7.9365 | 0.0 | 96.37 Neigh | 0.054569 | 0.054569 | 0.054569 | 0.0 | 0.66 Comm | 0.06763 | 0.06763 | 0.06763 | 0.0 | 0.82 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.00 Modify | 0.0020988 | 0.0020988 | 0.0020988 | 0.0 | 0.03 Other | | 0.1746 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674768 -19.288263 -19.288263 -9.2066863 -6.4922131 4.5697381 -25.697584 -19.288263 0 1674800 -19.288728 -19.288728 -0.13866346 -1.2823782 0.43453885 0.431849 -19.288728 0 1674900 -19.288762 -19.288762 0.19189776 0.33737992 0.081669913 0.15664343 -19.288762 0 1675000 -19.288763 -19.288763 0.111436 0.013638734 0.14920399 0.17146528 -19.288763 0 1675100 -19.288764 -19.288764 0.205862 0.14581297 0.31258625 0.15918679 -19.288764 0 1675200 -19.288768 -19.288768 -0.0025076659 0.043567842 -0.0066709956 -0.044419844 -19.288768 0 1675300 -19.288768 -19.288768 -4.2043883e-06 0.00094027738 -0.0027474167 0.0017945262 -19.288768 0 1675400 -19.288768 -19.288768 -0.00080073725 0.0016879561 -0.0016342642 -0.0024559036 -19.288768 0 1675434 -19.288768 -19.288768 0.00023980509 0.00025583147 0.00039441852 6.9165287e-05 -19.288768 0 Loop time of 7.21781 on 1 procs for 666 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2882633461 -19.2887680586 -19.2887680586 Force two-norm initial, final = 0.114925 2.09048e-06 Force max component initial, final = 0.107986 1.65678e-06 Final line search alpha, max atom move = 1 1.65678e-06 Iterations, force evaluations = 666 1331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9258 | 6.9258 | 6.9258 | 0.0 | 95.95 Neigh | 0.050114 | 0.050114 | 0.050114 | 0.0 | 0.69 Comm | 0.045192 | 0.045192 | 0.045192 | 0.0 | 0.63 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0013742 | 0.0013742 | 0.0013742 | 0.0 | 0.02 Other | | 0.1951 | | | 2.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675434 -19.291945 -19.291945 -3.8454829 -8.2502211 6.9207852 -10.207013 -19.291945 0 1675500 -19.292025 -19.292025 0.35808282 0.37454681 -0.35959455 1.0592962 -19.292025 0 1675600 -19.292026 -19.292026 0.0098335643 0.027311993 0.035842203 -0.033653503 -19.292026 0 1675700 -19.292026 -19.292026 0.0077286019 0.00078405421 -0.026838798 0.04924055 -19.292026 0 1675800 -19.292026 -19.292026 0.0034163024 0.0051009888 0.0051964438 -4.8525463e-05 -19.292026 0 1675900 -19.292026 -19.292026 -1.566822e-05 -2.702556e-05 -1.6004632e-05 -3.9744679e-06 -19.292026 0 1676000 -19.292026 -19.292026 -2.8358359e-08 1.4070587e-08 -1.3577309e-07 3.6627423e-08 -19.292026 0 1676100 -19.292026 -19.292026 -1.4405829e-09 -2.1846648e-09 9.2544767e-10 -3.0625316e-09 -19.292026 0 1676112 -19.292026 -19.292026 -3.3923059e-10 -2.4612529e-10 -3.9739042e-10 -3.7417606e-10 -19.292026 0 Loop time of 5.32516 on 1 procs for 678 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2919451757 -19.2920263515 -19.2920263515 Force two-norm initial, final = 0.0628892 2.88156e-12 Force max component initial, final = 0.0428795 1.66898e-12 Final line search alpha, max atom move = 1 1.66898e-12 Iterations, force evaluations = 678 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.129 | 5.129 | 5.129 | 0.0 | 96.32 Neigh | 0.029025 | 0.029025 | 0.029025 | 0.0 | 0.55 Comm | 0.041893 | 0.041893 | 0.041893 | 0.0 | 0.79 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.0015664 | 0.0015664 | 0.0015664 | 0.0 | 0.03 Other | | 0.1234 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676112 -19.290299 -19.290299 1.7018114 -9.127411 8.4643184 5.7685268 -19.290299 0 1676200 -19.290331 -19.290331 0.0025078123 -0.044950417 0.11362385 -0.061149993 -19.290331 0 1676300 -19.290331 -19.290331 -0.056424578 -0.038306118 -0.070325243 -0.060642375 -19.290331 0 1676400 -19.290331 -19.290331 -0.012151058 0.0095229692 -0.035410627 -0.010565517 -19.290331 0 1676500 -19.290331 -19.290331 -0.0088619517 -0.011641063 -0.011691052 -0.0032537396 -19.290331 0 1676600 -19.290331 -19.290331 -0.003912064 -0.0010610986 -0.0011821 -0.0094929933 -19.290331 0 1676700 -19.290331 -19.290331 0.00041377707 0.0013535234 0.0012912419 -0.0014034341 -19.290331 0 1676800 -19.290331 -19.290331 0.0010431082 0.0010754289 0.0010940044 0.00095989116 -19.290331 0 1676876 -19.290331 -19.290331 0.0003007098 4.636782e-05 0.00056767374 0.00028808785 -19.290331 0 Loop time of 6.80302 on 1 procs for 764 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2902993343 -19.2903308357 -19.2903308357 Force two-norm initial, final = 0.0578339 2.89653e-06 Force max component initial, final = 0.0383398 2.38422e-06 Final line search alpha, max atom move = 1 2.38422e-06 Iterations, force evaluations = 764 1525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5587 | 6.5587 | 6.5587 | 0.0 | 96.41 Neigh | 0.0078053 | 0.0078053 | 0.0078053 | 0.0 | 0.11 Comm | 0.060741 | 0.060741 | 0.060741 | 0.0 | 0.89 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0015581 | 0.0015581 | 0.0015581 | 0.0 | 0.02 Other | | 0.174 | | | 2.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676876 -19.284656 -19.284656 6.4232643 -8.6765051 9.3910261 18.555272 -19.284656 0 1676900 -19.284873 -19.284873 -0.32370586 -0.23895588 -0.2916372 -0.4405245 -19.284873 0 1677000 -19.284901 -19.284901 -0.1311322 -0.12521625 -0.24936275 -0.018817615 -19.284901 0 1677100 -19.284902 -19.284902 -0.0053075136 0.0060525734 -0.059957562 0.037982448 -19.284902 0 1677200 -19.284902 -19.284902 0.01286579 0.013127256 0.016323231 0.0091468836 -19.284902 0 1677300 -19.284902 -19.284902 0.00025085693 -0.0016967271 -0.0031873074 0.0056366053 -19.284902 0 1677400 -19.284902 -19.284902 -4.2561797e-05 -0.00042052412 0.00046635851 -0.00017351978 -19.284902 0 1677500 -19.284902 -19.284902 3.6988491e-05 9.894547e-05 -2.392687e-05 3.5946874e-05 -19.284902 0 1677528 -19.284902 -19.284902 -4.5914659e-05 9.9851876e-06 -0.0001116704 -3.6058766e-05 -19.284902 0 Loop time of 6.48994 on 1 procs for 652 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2846561846 -19.2849017859 -19.2849017859 Force two-norm initial, final = 0.0959109 5.01342e-07 Force max component initial, final = 0.0779454 4.69106e-07 Final line search alpha, max atom move = 1 4.69106e-07 Iterations, force evaluations = 652 1303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1866 | 6.1866 | 6.1866 | 0.0 | 95.33 Neigh | 0.064762 | 0.064762 | 0.064762 | 0.0 | 1.00 Comm | 0.074457 | 0.074457 | 0.074457 | 0.0 | 1.15 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0013714 | 0.0013714 | 0.0013714 | 0.0 | 0.02 Other | | 0.1625 | | | 2.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7348 ave 7348 max 7348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677528 -19.291412 -19.291412 -7.7671707 -1.5086129 -0.3308665 -21.462033 -19.291412 0 1677600 -19.291742 -19.291742 -0.26551918 -0.50081948 -0.082452132 -0.21328592 -19.291742 0 1677700 -19.291759 -19.291759 0.054114995 0.049030063 0.12124843 -0.0079335113 -19.291759 0 1677800 -19.291759 -19.291759 0.0047103754 -0.039410316 0.036071462 0.017469979 -19.291759 0 1677900 -19.291759 -19.291759 -0.0036480285 -0.0019393696 -0.0037036513 -0.0053010647 -19.291759 0 1678000 -19.291759 -19.291759 -0.00012952648 7.010643e-05 -0.0012866223 0.00082793643 -19.291759 0 1678100 -19.291759 -19.291759 0.00056337277 0.00038228172 0.00033304233 0.00097479425 -19.291759 0 1678200 -19.291759 -19.291759 2.350837e-05 0.00010661668 1.6092443e-05 -5.2184015e-05 -19.291759 0 1678300 -19.291759 -19.291759 2.8169948e-05 1.5634162e-05 9.6461602e-06 5.9229522e-05 -19.291759 0 1678400 -19.291759 -19.291759 4.9461658e-07 1.54018e-06 -5.5777088e-07 5.014406e-07 -19.291759 0 1678500 -19.291759 -19.291759 1.6161977e-08 3.2454157e-08 3.2608721e-08 -1.6576946e-08 -19.291759 0 1678598 -19.291759 -19.291759 -1.4937884e-09 -4.9699418e-10 -9.3406464e-10 -3.0503065e-09 -19.291759 0 Loop time of 9.06976 on 1 procs for 1070 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2914115904 -19.2917590018 -19.2917590018 Force two-norm initial, final = 0.0920776 5.06987e-11 Force max component initial, final = 0.090172 1.28165e-11 Final line search alpha, max atom move = 0.5 6.40826e-12 Iterations, force evaluations = 1070 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7513 | 8.7513 | 8.7513 | 0.0 | 96.49 Neigh | 0.032985 | 0.032985 | 0.032985 | 0.0 | 0.36 Comm | 0.073964 | 0.073964 | 0.073964 | 0.0 | 0.82 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.00 Modify | 0.0023441 | 0.0023441 | 0.0023441 | 0.0 | 0.03 Other | | 0.2088 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 33 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678598 -19.284731 -19.284731 8.1905915 -8.8970046 10.349578 23.119201 -19.284731 0 1678600 -19.284757 -19.284757 -0.42505181 1.0996462 0.46242297 -2.8372246 -19.284757 0 1678700 -19.285094 -19.285094 -0.094492215 -0.32934034 -0.058544875 0.10440857 -19.285094 0 1678800 -19.285095 -19.285095 -0.0010241417 -0.061285283 -0.065837803 0.12405066 -19.285095 0 1678900 -19.285095 -19.285095 -0.17041791 -0.23710863 -0.11708513 -0.15705997 -19.285095 0 1679000 -19.285097 -19.285097 -0.0013141584 0.0065029008 -0.0022023141 -0.008243062 -19.285097 0 1679100 -19.285097 -19.285097 3.786235e-05 5.4184028e-05 5.8833165e-05 5.6985613e-07 -19.285097 0 1679200 -19.285097 -19.285097 2.602471e-06 8.1854991e-07 6.0496291e-06 9.3923395e-07 -19.285097 0 1679210 -19.285097 -19.285097 2.2169213e-07 2.7189195e-07 2.0586889e-07 1.8731554e-07 -19.285097 0 Loop time of 5.11837 on 1 procs for 612 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.284731339 -19.2850965156 -19.2850965156 Force two-norm initial, final = 0.114351 2.27757e-09 Force max component initial, final = 0.0971117 1.14257e-09 Final line search alpha, max atom move = 1 1.14257e-09 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8882 | 4.8882 | 4.8882 | 0.0 | 95.50 Neigh | 0.086735 | 0.086735 | 0.086735 | 0.0 | 1.69 Comm | 0.039593 | 0.039593 | 0.039593 | 0.0 | 0.77 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.001193 | 0.001193 | 0.001193 | 0.0 | 0.02 Other | | 0.1024 | | | 2.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679210 -19.277017 -19.277017 9.6455437 -7.6540631 9.6548646 26.93583 -19.277017 0 1679300 -19.277486 -19.277486 0.0062435212 -0.63199697 0.79566329 -0.14493575 -19.277486 0 1679400 -19.27749 -19.27749 0.014965419 0.018292075 0.016835141 0.00976904 -19.27749 0 1679500 -19.27749 -19.27749 0.012216305 0.013510205 0.015624055 0.0075146553 -19.27749 0 1679600 -19.27749 -19.27749 0.0029698027 0.011468519 -0.0093157498 0.0067566388 -19.27749 0 1679700 -19.27749 -19.27749 0.0087316341 0.012429323 0.00093680787 0.012828771 -19.27749 0 1679756 -19.27749 -19.27749 -0.00074791773 -0.0011036369 0.0001073306 -0.0012474468 -19.27749 0 Loop time of 4.31696 on 1 procs for 546 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.277016831 -19.2774899982 -19.2774899982 Force two-norm initial, final = 0.126344 7.18787e-06 Force max component initial, final = 0.113169 5.24077e-06 Final line search alpha, max atom move = 1 5.24077e-06 Iterations, force evaluations = 546 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1645 | 4.1645 | 4.1645 | 0.0 | 96.47 Neigh | 0.022782 | 0.022782 | 0.022782 | 0.0 | 0.53 Comm | 0.036006 | 0.036006 | 0.036006 | 0.0 | 0.83 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.03 Other | | 0.09237 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679756 -19.269642 -19.269642 9.5516126 -6.3454068 8.3288733 26.671371 -19.269642 0 1679800 -19.270063 -19.270063 2.207545 3.7422895 3.3647936 -0.48444806 -19.270063 0 1679900 -19.270091 -19.270091 0.2852707 -0.066808765 0.56294402 0.35967684 -19.270091 0 1680000 -19.270092 -19.270092 0.05471694 0.085830588 -0.03357237 0.1118926 -19.270092 0 1680100 -19.270092 -19.270092 0.096111627 0.1768097 -0.046446641 0.15797182 -19.270092 0 1680200 -19.270093 -19.270093 -0.0022065032 -0.00020295597 -0.00013761675 -0.006278937 -19.270093 0 1680300 -19.270093 -19.270093 -0.0014421859 -0.00057449136 -0.00086658012 -0.0028854863 -19.270093 0 1680400 -19.270093 -19.270093 -0.0043882813 -0.0021677285 -0.0015558425 -0.0094412729 -19.270093 0 1680462 -19.270093 -19.270093 6.1256483e-07 -6.5837093e-06 4.0264177e-06 4.3949861e-06 -19.270093 0 Loop time of 6.24062 on 1 procs for 706 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2696417477 -19.2700927935 -19.2700927935 Force two-norm initial, final = 0.122281 9.40241e-07 Force max component initial, final = 0.112089 1.95806e-07 Final line search alpha, max atom move = 0.5 9.79028e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9978 | 5.9978 | 5.9978 | 0.0 | 96.11 Neigh | 0.056167 | 0.056167 | 0.056167 | 0.0 | 0.90 Comm | 0.053924 | 0.053924 | 0.053924 | 0.0 | 0.86 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0017376 | 0.0017376 | 0.0017376 | 0.0 | 0.03 Other | | 0.1307 | | | 2.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680462 -19.263267 -19.263267 8.2257621 -5.1625051 6.7119382 23.127853 -19.263267 0 1680500 -19.263583 -19.263583 -0.22174406 -0.9948396 0.65164562 -0.32203819 -19.263583 0 1680600 -19.263611 -19.263611 1.1344444 0.47151725 1.664529 1.2672869 -19.263611 0 1680700 -19.263611 -19.263611 0.087300575 0.10751821 0.068603207 0.08578031 -19.263611 0 1680800 -19.263611 -19.263611 0.039045759 0.07199145 0.028730518 0.01641531 -19.263611 0 1680900 -19.263611 -19.263611 0.00018373487 -0.00064660762 -0.0066922861 0.0078900983 -19.263611 0 1680968 -19.263611 -19.263611 -0.0018752489 -0.0019628954 -0.00086115986 -0.0028016916 -19.263611 0 Loop time of 3.71013 on 1 procs for 506 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2632667402 -19.2636114395 -19.2636114395 Force two-norm initial, final = 0.105181 1.54205e-05 Force max component initial, final = 0.0972232 1.17771e-05 Final line search alpha, max atom move = 1 1.17771e-05 Iterations, force evaluations = 506 1011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5522 | 3.5522 | 3.5522 | 0.0 | 95.74 Neigh | 0.032796 | 0.032796 | 0.032796 | 0.0 | 0.88 Comm | 0.035622 | 0.035622 | 0.035622 | 0.0 | 0.96 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.0011182 | 0.0011182 | 0.0011182 | 0.0 | 0.03 Other | | 0.08823 | | | 2.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43586 ave 43586 max 43586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43586 Ave neighs/atom = 375.741 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680968 -19.258244 -19.258244 6.6800337 -3.6107337 5.1609423 18.489893 -19.258244 0 1681000 -19.258446 -19.258446 -1.7443897 -2.0956343 1.3873314 -4.5248662 -19.258446 0 1681100 -19.258463 -19.258463 0.044436889 0.12447397 0.019479822 -0.010643122 -19.258463 0 1681200 -19.258463 -19.258463 -0.045050602 -0.07345742 -0.023622626 -0.038071759 -19.258463 0 1681300 -19.258463 -19.258463 0.03284574 0.0011936045 0.054900033 0.042443583 -19.258463 0 1681400 -19.258463 -19.258463 -0.014976772 -0.015934118 -0.01267893 -0.016317269 -19.258463 0 1681500 -19.258463 -19.258463 -0.0059264512 -0.0047743793 0.0015032722 -0.014508246 -19.258463 0 1681600 -19.258463 -19.258463 2.7129342e-05 -0.0013883609 0.0043462422 -0.0028764933 -19.258463 0 1681700 -19.258463 -19.258463 7.7954429e-05 4.5728359e-05 9.8863377e-05 8.927155e-05 -19.258463 0 1681719 -19.258463 -19.258463 -4.768358e-05 -0.00022040344 2.956469e-05 4.7788013e-05 -19.258463 0 Loop time of 6.39251 on 1 procs for 751 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2582437088 -19.258463476 -19.258463476 Force two-norm initial, final = 0.0834325 9.8526e-07 Force max component initial, final = 0.0777455 9.26976e-07 Final line search alpha, max atom move = 1 9.26976e-07 Iterations, force evaluations = 751 1499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0849 | 6.0849 | 6.0849 | 0.0 | 95.19 Neigh | 0.04846 | 0.04846 | 0.04846 | 0.0 | 0.76 Comm | 0.064508 | 0.064508 | 0.064508 | 0.0 | 1.01 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.00 Modify | 0.0016935 | 0.0016935 | 0.0016935 | 0.0 | 0.03 Other | | 0.1927 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43674 ave 43674 max 43674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43674 Ave neighs/atom = 376.5 Neighbor list builds = 27 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681719 -19.254741 -19.254741 4.5292956 -2.687538 3.4023476 12.873077 -19.254741 0 1681800 -19.254844 -19.254844 0.5025214 0.97097687 0.67486224 -0.13827491 -19.254844 0 1681900 -19.254847 -19.254847 -0.14772301 -0.39127706 -0.036918593 -0.01497336 -19.254847 0 1682000 -19.254848 -19.254848 0.11959631 0.067666518 0.25582808 0.035294337 -19.254848 0 1682100 -19.254849 -19.254849 -0.0039697121 -0.019962596 -0.011074157 0.019127617 -19.254849 0 1682200 -19.254849 -19.254849 -0.0016487556 -0.0013719975 -0.00086351321 -0.0027107559 -19.254849 0 1682300 -19.254849 -19.254849 -0.00093424766 -0.0012780664 -4.5807504e-05 -0.0014788691 -19.254849 0 1682400 -19.254849 -19.254849 -0.00039908601 -0.00043243232 -0.00012121792 -0.0006436078 -19.254849 0 1682500 -19.254849 -19.254849 -0.00025916064 -0.00066477914 -0.00052606985 0.00041336706 -19.254849 0 1682600 -19.254849 -19.254849 -0.00062003996 -0.00052349327 -0.00012454488 -0.0012120817 -19.254849 0 1682609 -19.254849 -19.254849 0.0004449406 0.00084233646 0.00020484886 0.00028763649 -19.254849 0 Loop time of 7.33196 on 1 procs for 890 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2547411505 -19.254849129 -19.254849129 Force two-norm initial, final = 0.058031 4.01848e-06 Force max component initial, final = 0.054139 3.54315e-06 Final line search alpha, max atom move = 1 3.54315e-06 Iterations, force evaluations = 890 1777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0814 | 7.0814 | 7.0814 | 0.0 | 96.58 Neigh | 0.019108 | 0.019108 | 0.019108 | 0.0 | 0.26 Comm | 0.061893 | 0.061893 | 0.061893 | 0.0 | 0.84 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.00192 | 0.00192 | 0.00192 | 0.0 | 0.03 Other | | 0.1673 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43802 ave 43802 max 43802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43802 Ave neighs/atom = 377.603 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682609 -19.252843 -19.252843 2.4496582 -1.4643221 1.7961486 7.0171482 -19.252843 0 1682700 -19.252875 -19.252875 -0.010979617 -0.02609473 0.022889564 -0.029733685 -19.252875 0 1682800 -19.252875 -19.252875 -0.00092087691 -0.048187111 0.047191047 -0.0017665668 -19.252875 0 1682900 -19.252875 -19.252875 0.031781774 0.050558336 0.0080877973 0.036699188 -19.252875 0 1683000 -19.252875 -19.252875 0.00087932048 -0.0006721047 0.00042404814 0.002886018 -19.252875 0 1683100 -19.252875 -19.252875 -0.00077862461 -0.0010730002 -0.0004876856 -0.00077518798 -19.252875 0 1683200 -19.252875 -19.252875 0.00017438767 0.00035447838 0.0003557238 -0.00018703918 -19.252875 0 1683300 -19.252875 -19.252875 1.3889724e-05 3.0404823e-05 -0.00011526459 0.00012652894 -19.252875 0 1683315 -19.252875 -19.252875 2.0165941e-08 3.3933105e-07 -2.3478058e-07 -4.405264e-08 -19.252875 0 Loop time of 4.39624 on 1 procs for 706 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2528425723 -19.2528751037 -19.2528751037 Force two-norm initial, final = 0.0315748 1.03079e-07 Force max component initial, final = 0.0295155 2.4034e-08 Final line search alpha, max atom move = 0.5 1.2017e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2358 | 4.2358 | 4.2358 | 0.0 | 96.35 Neigh | 0.0077722 | 0.0077722 | 0.0077722 | 0.0 | 0.18 Comm | 0.041515 | 0.041515 | 0.041515 | 0.0 | 0.94 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0013115 | 0.0013115 | 0.0013115 | 0.0 | 0.03 Other | | 0.1096 | | | 2.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43722 ave 43722 max 43722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43722 Ave neighs/atom = 376.914 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683315 -19.252573 -19.252573 0.31721555 -0.21415254 0.16713619 0.99866301 -19.252573 0 1683400 -19.252574 -19.252574 -0.0028118008 -0.0023661404 -0.0032523692 -0.0028168929 -19.252574 0 1683500 -19.252574 -19.252574 0.0005398477 0.00069942274 0.00040941919 0.00051070119 -19.252574 0 1683600 -19.252574 -19.252574 -8.1699204e-05 -3.6877954e-05 -7.9928646e-05 -0.00012829101 -19.252574 0 1683675 -19.252574 -19.252574 -9.3376207e-09 -7.0961198e-08 1.0742987e-07 -6.4481532e-08 -19.252574 0 Loop time of 2.42821 on 1 procs for 360 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2525730004 -19.2525737846 -19.2525737846 Force two-norm initial, final = 0.00444044 2.61382e-09 Force max component initial, final = 0.00420089 6.29167e-10 Final line search alpha, max atom move = 0.5 3.14584e-10 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3448 | 2.3448 | 2.3448 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021841 | 0.021841 | 0.021841 | 0.0 | 0.90 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.03 Other | | 0.0607 | | | 2.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43690 ave 43690 max 43690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43690 Ave neighs/atom = 376.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683675 -19.25394 -19.25394 -1.5884398 0.95046738 -1.0099603 -4.7058266 -19.25394 0 1683700 -19.253953 -19.253953 0.027258119 -0.36387396 0.30180392 0.14384439 -19.253953 0 1683800 -19.253954 -19.253954 0.11370236 0.13810802 0.17454322 0.028455845 -19.253954 0 1683900 -19.253954 -19.253954 -0.021554919 -0.036583285 -0.0012199177 -0.026861554 -19.253954 0 1684000 -19.253955 -19.253955 0.050139995 0.036458383 0.029894417 0.084067186 -19.253955 0 1684100 -19.253955 -19.253955 -0.0022095529 0.0031268306 -0.00095955453 -0.0087959346 -19.253955 0 1684200 -19.253955 -19.253955 -3.5349725e-05 -6.0673286e-05 -3.342991e-05 -1.1945977e-05 -19.253955 0 1684300 -19.253955 -19.253955 4.35269e-07 -3.4789464e-06 2.2113431e-06 2.5734102e-06 -19.253955 0 1684388 -19.253955 -19.253955 2.137243e-10 1.7433892e-08 -1.6670628e-08 -1.2209045e-10 -19.253955 0 Loop time of 5.0477 on 1 procs for 713 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2539397158 -19.253954534 -19.253954534 Force two-norm initial, final = 0.0209594 2.74451e-10 Force max component initial, final = 0.0197953 7.33321e-11 Final line search alpha, max atom move = 0.5 3.66661e-11 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8713 | 4.8713 | 4.8713 | 0.0 | 96.51 Neigh | 0.0069075 | 0.0069075 | 0.0069075 | 0.0 | 0.14 Comm | 0.051016 | 0.051016 | 0.051016 | 0.0 | 1.01 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.00 Modify | 0.0015235 | 0.0015235 | 0.0015235 | 0.0 | 0.03 Other | | 0.1168 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44074 ave 44074 max 44074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44074 Ave neighs/atom = 379.948 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684388 -19.256928 -19.256928 -3.5937352 2.1647082 -2.6978316 -10.248082 -19.256928 0 1684400 -19.256986 -19.256986 0.038056625 -2.2411531 2.9560948 -0.60077177 -19.256986 0 1684500 -19.256999 -19.256999 -0.15401455 -0.46235411 -0.072101333 0.072411798 -19.256999 0 1684600 -19.256999 -19.256999 -0.13006596 -0.12543374 -0.071676667 -0.19308747 -19.256999 0 1684700 -19.256999 -19.256999 -0.045399336 0.0048598044 -0.0096729738 -0.13138484 -19.256999 0 1684800 -19.257 -19.257 0.0049985489 0.018687441 0.10335469 -0.10704648 -19.257 0 1684900 -19.257 -19.257 -0.018608618 -0.010903937 -0.0087581871 -0.036163731 -19.257 0 1685000 -19.257 -19.257 0.0016159274 0.0019937691 0.0027903668 6.3646184e-05 -19.257 0 1685100 -19.257 -19.257 0.00015046242 -0.00026557058 0.00044276169 0.00027419616 -19.257 0 1685121 -19.257 -19.257 1.2928909e-06 0.00015423082 -0.00016665867 1.6306521e-05 -19.257 0 Loop time of 5.58311 on 1 procs for 733 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2569277432 -19.2569999921 -19.2569999921 Force two-norm initial, final = 0.046201 1.06867e-06 Force max component initial, final = 0.0431069 7.00952e-07 Final line search alpha, max atom move = 0.5 3.50476e-07 Iterations, force evaluations = 733 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3233 | 5.3233 | 5.3233 | 0.0 | 95.35 Neigh | 0.041714 | 0.041714 | 0.041714 | 0.0 | 0.75 Comm | 0.061042 | 0.061042 | 0.061042 | 0.0 | 1.09 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0015306 | 0.0015306 | 0.0015306 | 0.0 | 0.03 Other | | 0.1552 | | | 2.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43706 ave 43706 max 43706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43706 Ave neighs/atom = 376.776 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685121 -19.261466 -19.261466 -5.4433048 3.1081895 -4.0880572 -15.350047 -19.261466 0 1685200 -19.26163 -19.26163 0.29329102 0.87490148 0.91550172 -0.91053014 -19.26163 0 1685300 -19.261632 -19.261632 -0.0060663219 -0.0020287266 -0.012760684 -0.0034095552 -19.261632 0 1685400 -19.261632 -19.261632 -0.0042365153 -0.012828989 0.00099779409 -0.00087835086 -19.261632 0 1685500 -19.261632 -19.261632 0.0052557994 0.0062661738 0.021652302 -0.012151077 -19.261632 0 1685600 -19.261632 -19.261632 0.00064564363 0.0011379277 0.0036689131 -0.00286991 -19.261632 0 1685700 -19.261632 -19.261632 0.00012408306 0.00043055415 0.00089424782 -0.00095255279 -19.261632 0 1685800 -19.261632 -19.261632 2.6848147e-05 0.00017793804 0.00017229609 -0.0002696897 -19.261632 0 1685900 -19.261632 -19.261632 4.0950961e-05 -0.0002346372 0.00046686515 -0.00010937506 -19.261632 0 1685930 -19.261632 -19.261632 1.1871871e-05 5.1933914e-06 -1.5795459e-06 3.2001767e-05 -19.261632 0 Loop time of 6.01467 on 1 procs for 809 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2614662681 -19.2616318587 -19.2616318587 Force two-norm initial, final = 0.0691434 1.84036e-07 Force max component initial, final = 0.06456 1.34597e-07 Final line search alpha, max atom move = 0.5 6.72987e-08 Iterations, force evaluations = 809 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.764 | 5.764 | 5.764 | 0.0 | 95.83 Neigh | 0.023838 | 0.023838 | 0.023838 | 0.0 | 0.40 Comm | 0.051989 | 0.051989 | 0.051989 | 0.0 | 0.86 Output | 0.0035923 | 0.0035923 | 0.0035923 | 0.0 | 0.06 Modify | 0.0050154 | 0.0050154 | 0.0050154 | 0.0 | 0.08 Other | | 0.1662 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43738 ave 43738 max 43738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43738 Ave neighs/atom = 377.052 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685930 -19.2674 -19.2674 -7.0001992 4.2179017 -5.4972313 -19.721268 -19.2674 0 1686000 -19.267675 -19.267675 -0.046235967 0.17040018 -0.41246104 0.10335297 -19.267675 0 1686100 -19.26768 -19.26768 0.015973523 0.04810228 -0.0003376408 0.0001559305 -19.26768 0 1686200 -19.26768 -19.26768 0.026126893 0.03849774 0.020481873 0.019401068 -19.26768 0 1686300 -19.26768 -19.26768 -0.035981081 -0.035537621 0.060937387 -0.13334301 -19.26768 0 1686400 -19.26768 -19.26768 0.0024134034 0.0079740782 0.0020179199 -0.002751788 -19.26768 0 1686500 -19.26768 -19.26768 0.00019962498 0.0002111284 0.00033309925 5.464729e-05 -19.26768 0 1686600 -19.26768 -19.26768 8.294708e-05 1.5360044e-05 -1.9514084e-05 0.00025299528 -19.26768 0 1686635 -19.26768 -19.26768 -2.9619313e-07 -2.9686584e-06 5.3720382e-06 -3.2919593e-06 -19.26768 0 Loop time of 5.88073 on 1 procs for 705 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2674003789 -19.2676797335 -19.2676797335 Force two-norm initial, final = 0.089278 4.39633e-08 Force max component initial, final = 0.08293 2.25857e-08 Final line search alpha, max atom move = 0.5 1.12929e-08 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6772 | 5.6772 | 5.6772 | 0.0 | 96.54 Neigh | 0.034416 | 0.034416 | 0.034416 | 0.0 | 0.59 Comm | 0.047449 | 0.047449 | 0.047449 | 0.0 | 0.81 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.0016384 | 0.0016384 | 0.0016384 | 0.0 | 0.03 Other | | 0.1198 | | | 2.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43546 ave 43546 max 43546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43546 Ave neighs/atom = 375.397 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686635 -19.274448 -19.274448 -8.2613174 5.2321936 -6.9274286 -23.088717 -19.274448 0 1686700 -19.274821 -19.274821 -0.2802709 -0.23207496 -0.15948522 -0.44925253 -19.274821 0 1686800 -19.274828 -19.274828 -0.22313826 -0.10160465 -0.20619364 -0.36161648 -19.274828 0 1686900 -19.274835 -19.274835 -0.035550799 -0.26060444 0.10262498 0.051327062 -19.274835 0 1687000 -19.274836 -19.274836 0.045116619 0.04512516 0.066978543 0.023246155 -19.274836 0 1687100 -19.274836 -19.274836 -0.00025543613 0.003229109 0.0057923802 -0.0097877976 -19.274836 0 1687200 -19.274836 -19.274836 -0.013030467 -0.010506846 -0.012721129 -0.015863427 -19.274836 0 1687300 -19.274836 -19.274836 -9.2147139e-05 -0.0012233747 -0.0022402419 0.0031871751 -19.274836 0 1687400 -19.274836 -19.274836 0.00013974509 0.0006177912 0.00030790505 -0.00050646098 -19.274836 0 1687500 -19.274836 -19.274836 -0.000503618 -0.00044806485 -0.00035925903 -0.00070353012 -19.274836 0 1687600 -19.274836 -19.274836 -2.5560877e-05 -0.00010000218 -0.00012784335 0.0001511629 -19.274836 0 1687692 -19.274836 -19.274836 -3.8491335e-08 -1.5075521e-07 1.0601653e-07 -7.0735325e-08 -19.274836 0 Loop time of 7.23618 on 1 procs for 1057 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2744478439 -19.2748355305 -19.2748355305 Force two-norm initial, final = 0.105307 5.35405e-08 Force max component initial, final = 0.0970685 1.15222e-08 Final line search alpha, max atom move = 0.5 5.76111e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.963 | 6.963 | 6.963 | 0.0 | 96.23 Neigh | 0.024098 | 0.024098 | 0.024098 | 0.0 | 0.33 Comm | 0.068473 | 0.068473 | 0.068473 | 0.0 | 0.95 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.002352 | 0.002352 | 0.002352 | 0.0 | 0.03 Other | | 0.1779 | | | 2.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43554 ave 43554 max 43554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43554 Ave neighs/atom = 375.466 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687692 -19.282076 -19.282076 -8.8164672 6.3393708 -8.1390613 -24.649711 -19.282076 0 1687700 -19.282371 -19.282371 1.5200293 0.72979406 1.0441815 2.7861123 -19.282371 0 1687800 -19.28251 -19.28251 -0.60835092 0.19359916 -0.24755544 -1.7710965 -19.28251 0 1687900 -19.282516 -19.282516 0.16385534 0.10602407 0.32636776 0.059174197 -19.282516 0 1688000 -19.282517 -19.282517 0.087792846 0.35259328 -0.041433413 -0.047781327 -19.282517 0 1688100 -19.282521 -19.282521 0.12297504 0.37640413 0.20589176 -0.21337078 -19.282521 0 1688200 -19.282521 -19.282521 -0.027440235 -0.040928593 -0.024577357 -0.016814756 -19.282521 0 1688300 -19.282521 -19.282521 0.00071056803 0.0026312457 -0.002248035 0.0017484933 -19.282521 0 1688400 -19.282521 -19.282521 -0.00053096461 -0.0010800861 -0.00095161981 0.00043881205 -19.282521 0 1688500 -19.282521 -19.282521 0.0028682011 0.0027546713 0.0044064283 0.0014435038 -19.282521 0 1688600 -19.282521 -19.282521 -0.0012031842 -0.00044105607 0.00052050372 -0.0036890002 -19.282521 0 1688700 -19.282521 -19.282521 -0.00094742029 -0.0014261461 -0.0015858265 0.00016971167 -19.282521 0 1688800 -19.282521 -19.282521 0.00017052777 -0.00013182004 0.00015710744 0.0004862959 -19.282521 0 1688900 -19.282521 -19.282521 -7.9433667e-07 3.1651289e-07 3.5974589e-06 -6.2969818e-06 -19.282521 0 1689000 -19.282521 -19.282521 -4.5524564e-07 -3.8020237e-07 -1.572435e-06 5.869005e-07 -19.282521 0 1689069 -19.282521 -19.282521 1.824626e-09 2.8609537e-09 4.479692e-10 2.164955e-09 -19.282521 0 Loop time of 11.5011 on 1 procs for 1377 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2820761543 -19.2825208869 -19.2825208869 Force two-norm initial, final = 0.113999 1.64782e-11 Force max component initial, final = 0.103604 1.20196e-11 Final line search alpha, max atom move = 1 1.20196e-11 Iterations, force evaluations = 1377 2751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8615 | 9.8615 | 9.8615 | 0.0 | 85.74 Neigh | 0.15842 | 0.15842 | 0.15842 | 0.0 | 1.38 Comm | 0.32104 | 0.32104 | 0.32104 | 0.0 | 2.79 Output | 0.016843 | 0.016843 | 0.016843 | 0.0 | 0.15 Modify | 0.12343 | 0.12343 | 0.12343 | 0.0 | 1.07 Other | | 1.02 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43584 ave 43584 max 43584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43584 Ave neighs/atom = 375.724 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689069 -19.289353 -19.289353 -8.1980819 7.6130509 -9.1388497 -23.068447 -19.289353 0 1689100 -19.28971 -19.28971 0.66381655 0.92264538 1.0312515 0.037552767 -19.28971 0 1689200 -19.289748 -19.289748 0.038314077 -0.080790272 0.41191774 -0.21618524 -19.289748 0 1689300 -19.289749 -19.289749 -0.004531269 -0.010936458 -0.0067135325 0.0040561836 -19.289749 0 1689400 -19.289749 -19.289749 -0.0011503123 -0.0019484693 -0.0027783486 0.001275881 -19.289749 0 1689420 -19.289749 -19.289749 -0.00083240449 -0.00086192168 -0.00064138827 -0.00099390353 -19.289749 0 Loop time of 2.26072 on 1 procs for 351 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2893529688 -19.2897486768 -19.2897486768 Force two-norm initial, final = 0.110602 1.03079e-05 Force max component initial, final = 0.0969307 4.17653e-06 Final line search alpha, max atom move = 1 4.17653e-06 Iterations, force evaluations = 351 701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1523 | 2.1523 | 2.1523 | 0.0 | 95.20 Neigh | 0.035264 | 0.035264 | 0.035264 | 0.0 | 1.56 Comm | 0.020597 | 0.020597 | 0.020597 | 0.0 | 0.91 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.00 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.02 Other | | 0.05201 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43576 ave 43576 max 43576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43576 Ave neighs/atom = 375.655 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689420 -19.294855 -19.294855 -5.9249413 8.7795454 -9.6585053 -16.895864 -19.294855 0 1689500 -19.295073 -19.295073 -0.034363773 -0.46968744 0.1092801 0.25731601 -19.295073 0 1689600 -19.295075 -19.295075 0.023528544 0.097060374 -0.029198628 0.0027238859 -19.295075 0 1689700 -19.295076 -19.295076 0.12190951 0.26344844 0.016822773 0.085457314 -19.295076 0 1689800 -19.295077 -19.295077 0.18561869 0.10894804 0.25073148 0.19717655 -19.295077 0 1689900 -19.295077 -19.295077 0.0012239547 0.0012807038 0.0010109178 0.0013802426 -19.295077 0 1690000 -19.295077 -19.295077 0.0010185318 0.00069799854 0.001371724 0.00098587295 -19.295077 0 1690100 -19.295077 -19.295077 0.00079179409 0.00090766324 0.00064059513 0.00082712391 -19.295077 0 1690199 -19.295077 -19.295077 -3.8264668e-05 0.00010907476 -1.300582e-05 -0.00021086294 -19.295077 0 Loop time of 4.88221 on 1 procs for 779 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2948549775 -19.2950769722 -19.2950769722 Force two-norm initial, final = 0.0907448 9.99856e-07 Force max component initial, final = 0.0709765 8.85848e-07 Final line search alpha, max atom move = 1 8.85848e-07 Iterations, force evaluations = 779 1555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6847 | 4.6847 | 4.6847 | 0.0 | 95.96 Neigh | 0.038847 | 0.038847 | 0.038847 | 0.0 | 0.80 Comm | 0.042818 | 0.042818 | 0.042818 | 0.0 | 0.88 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 0.02 Other | | 0.1144 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43632 ave 43632 max 43632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43632 Ave neighs/atom = 376.138 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690199 -19.296764 -19.296764 -1.7203749 9.6733974 -9.4420164 -5.3925057 -19.296764 0 1690200 -19.296773 -19.296773 1.8525248 2.8076701 0.51719728 2.2327071 -19.296773 0 1690300 -19.296795 -19.296795 0.096233811 0.12972117 -0.051371683 0.21035195 -19.296795 0 1690400 -19.296796 -19.296796 0.021324975 0.053954885 -0.058316463 0.068336505 -19.296796 0 1690500 -19.296796 -19.296796 0.041017248 0.029707372 0.020133562 0.073210809 -19.296796 0 1690600 -19.296796 -19.296796 -0.0061388622 -0.011371375 0.004707183 -0.011752395 -19.296796 0 1690700 -19.296796 -19.296796 -6.7492051e-05 -5.694453e-05 3.9524483e-06 -0.00014948407 -19.296796 0 1690785 -19.296796 -19.296796 -7.5994405e-05 -4.0847994e-05 -0.00015017648 -3.6958739e-05 -19.296796 0 Loop time of 3.77097 on 1 procs for 586 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2967639374 -19.2967961372 -19.2967961372 Force two-norm initial, final = 0.0613075 6.88686e-07 Force max component initial, final = 0.040629 6.30845e-07 Final line search alpha, max atom move = 1 6.30845e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.639 | 3.639 | 3.639 | 0.0 | 96.50 Neigh | 0.01039 | 0.01039 | 0.01039 | 0.0 | 0.28 Comm | 0.031912 | 0.031912 | 0.031912 | 0.0 | 0.85 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.00 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.02 Other | | 0.08864 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43656 ave 43656 max 43656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43656 Ave neighs/atom = 376.345 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690785 -19.293498 -19.293498 3.9417201 9.8165068 -8.3771643 10.385818 -19.293498 0 1690800 -19.293564 -19.293564 -0.63812964 -0.3791803 -1.9346828 0.39947423 -19.293564 0 1690900 -19.293579 -19.293579 -0.0029981458 -0.0013338612 -0.010245646 0.0025850695 -19.293579 0 1691000 -19.293579 -19.293579 0.060815026 0.085475233 0.044989497 0.051980346 -19.293579 0 1691100 -19.293579 -19.293579 0.00031251168 -0.0039262968 0.0043461679 0.00051766392 -19.293579 0 1691200 -19.293579 -19.293579 9.7499919e-06 -0.00025874067 0.00041697169 -0.00012898104 -19.293579 0 1691300 -19.293579 -19.293579 0.000181626 0.00017637087 0.00016837733 0.00020012978 -19.293579 0 1691400 -19.293579 -19.293579 3.8436269e-07 1.043843e-06 -8.7419913e-07 9.8344421e-07 -19.293579 0 1691500 -19.293579 -19.293579 -3.4469458e-08 -7.4649616e-08 1.5325593e-09 -3.0291318e-08 -19.293579 0 1691501 -19.293579 -19.293579 -3.4469458e-08 -7.4649616e-08 1.5325593e-09 -3.0291318e-08 -19.293579 0 Loop time of 4.6325 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.293497808 -19.2935793727 -19.2935793727 Force two-norm initial, final = 0.0700947 3.96875e-10 Force max component initial, final = 0.0436191 3.13503e-10 Final line search alpha, max atom move = 0.5 1.56752e-10 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4703 | 4.4703 | 4.4703 | 0.0 | 96.50 Neigh | 0.016029 | 0.016029 | 0.016029 | 0.0 | 0.35 Comm | 0.03775 | 0.03775 | 0.03775 | 0.0 | 0.81 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.00 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.02 Other | | 0.1071 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43600 ave 43600 max 43600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43600 Ave neighs/atom = 375.862 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691501 -19.284708 -19.284708 10.40764 8.997771 -6.5120666 28.737214 -19.284708 0 1691600 -19.285254 -19.285254 -0.11550979 -0.12725903 -0.13625155 -0.083018781 -19.285254 0 1691700 -19.285256 -19.285256 -0.0037533596 0.096754599 0.045219181 -0.15323386 -19.285256 0 1691800 -19.285256 -19.285256 -0.014450443 -0.016229977 -0.014214913 -0.01290644 -19.285256 0 1691900 -19.285256 -19.285256 2.8547321e-05 -0.0015067589 -0.00082145355 0.0024138544 -19.285256 0 1692000 -19.285256 -19.285256 -0.00089940537 -0.00146322 -0.00060998425 -0.00062501187 -19.285256 0 1692100 -19.285256 -19.285256 -0.00026648529 7.6653257e-06 -1.3631176e-05 -0.00079349003 -19.285256 0 1692200 -19.285256 -19.285256 1.2109871e-05 3.908672e-05 1.1751772e-05 -1.4508878e-05 -19.285256 0 1692230 -19.285256 -19.285256 -6.1804369e-06 -4.808137e-06 -4.8115359e-06 -8.9216377e-06 -19.285256 0 Loop time of 4.59492 on 1 procs for 729 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.284707842 -19.2852563748 -19.2852563748 Force two-norm initial, final = 0.131537 6.41881e-08 Force max component initial, final = 0.120706 3.74709e-08 Final line search alpha, max atom move = 0.5 1.87355e-08 Iterations, force evaluations = 729 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.412 | 4.412 | 4.412 | 0.0 | 96.02 Neigh | 0.03513 | 0.03513 | 0.03513 | 0.0 | 0.76 Comm | 0.039089 | 0.039089 | 0.039089 | 0.0 | 0.85 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.02 Other | | 0.1075 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43624 ave 43624 max 43624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43624 Ave neighs/atom = 376.069 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692230 -19.271733 -19.271733 15.89337 7.2087414 -4.3521358 44.823504 -19.271733 0 1692300 -19.272951 -19.272951 0.90555479 1.2422538 -0.94756011 2.4219707 -19.272951 0 1692400 -19.272987 -19.272987 -0.051570828 -0.0057154778 -0.020104641 -0.12889237 -19.272987 0 1692500 -19.272987 -19.272987 -0.093248603 -0.12017564 -0.10847902 -0.051091151 -19.272987 0 1692600 -19.272987 -19.272987 -0.0079273277 0.0050969715 -0.02086986 -0.008009095 -19.272987 0 1692700 -19.272987 -19.272987 5.1844943e-05 -0.0011659098 -0.0012638358 0.0025852804 -19.272987 0 1692800 -19.272987 -19.272987 -3.4761574e-06 -1.6663384e-06 -1.7214986e-06 -7.0406351e-06 -19.272987 0 1692900 -19.272987 -19.272987 1.4024264e-07 2.1952422e-09 2.5216432e-08 3.9331624e-07 -19.272987 0 1693000 -19.272987 -19.272987 6.0463691e-08 2.6956408e-08 -1.8468613e-08 1.7290328e-07 -19.272987 0 1693100 -19.272987 -19.272987 4.3605521e-08 1.2796572e-09 -8.8239343e-09 1.3836084e-07 -19.272987 0 1693157 -19.272987 -19.272987 1.3796725e-08 1.0329474e-08 1.8204455e-08 1.2856247e-08 -19.272987 0 Loop time of 5.84526 on 1 procs for 927 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2717333088 -19.2729872339 -19.2729872339 Force two-norm initial, final = 0.195055 1.06157e-10 Force max component initial, final = 0.188326 7.65242e-11 Final line search alpha, max atom move = 1 7.65242e-11 Iterations, force evaluations = 927 1849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6151 | 5.6151 | 5.6151 | 0.0 | 96.06 Neigh | 0.042871 | 0.042871 | 0.042871 | 0.0 | 0.73 Comm | 0.050348 | 0.050348 | 0.050348 | 0.0 | 0.86 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.01 Modify | 0.0013485 | 0.0013485 | 0.0013485 | 0.0 | 0.02 Other | | 0.1353 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43530 ave 43530 max 43530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43530 Ave neighs/atom = 375.259 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693157 -19.256781 -19.256781 19.122036 4.6714251 -2.5145201 55.209202 -19.256781 0 1693200 -19.258459 -19.258459 0.55911431 -0.26152448 0.99618796 0.94267945 -19.258459 0 1693300 -19.258578 -19.258578 -0.45349065 0.21958021 -0.82323408 -0.75681809 -19.258578 0 1693400 -19.258582 -19.258582 0.078117287 -0.10445641 0.15813923 0.18066904 -19.258582 0 1693500 -19.258584 -19.258584 -0.037979186 0.071199107 -0.27050738 0.085370715 -19.258584 0 1693600 -19.258586 -19.258586 -0.05620513 -0.036725645 -0.13136718 -0.00052256587 -19.258586 0 1693700 -19.258586 -19.258586 -2.4824161e-06 0.00012235224 0.0051295905 -0.00525939 -19.258586 0 1693800 -19.258586 -19.258586 9.4351151e-05 5.6744253e-05 -0.00050655245 0.00073286165 -19.258586 0 1693863 -19.258586 -19.258586 2.3392113e-08 -5.0119098e-10 2.5629805e-07 -1.8562052e-07 -19.258586 0 Loop time of 4.44295 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2567809275 -19.2585857512 -19.2585857512 Force two-norm initial, final = 0.237306 2.14123e-07 Force max component initial, final = 0.232064 4.2137e-08 Final line search alpha, max atom move = 0.5 2.10685e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2475 | 4.2475 | 4.2475 | 0.0 | 95.60 Neigh | 0.052205 | 0.052205 | 0.052205 | 0.0 | 1.18 Comm | 0.039496 | 0.039496 | 0.039496 | 0.0 | 0.89 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.02 Other | | 0.1025 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43530 ave 43530 max 43530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43530 Ave neighs/atom = 375.259 Neighbor list builds = 59 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693863 -19.241654 -19.241654 20.129299 2.1116067 -1.1415599 59.417849 -19.241654 0 1693900 -19.243557 -19.243557 -1.6607536 -2.0751797 -0.2039856 -2.7030954 -19.243557 0 1694000 -19.243672 -19.243672 -0.51495289 0.7979365 -1.2036025 -1.1391926 -19.243672 0 1694100 -19.243674 -19.243674 -0.077394719 0.01524959 -0.10639626 -0.14103748 -19.243674 0 1694200 -19.243674 -19.243674 -0.0091548479 0.14930345 0.045137565 -0.22190556 -19.243674 0 1694300 -19.243674 -19.243674 -7.3132323e-05 0.0011150147 -0.033846677 0.032512265 -19.243674 0 1694400 -19.243674 -19.243674 -0.00030094275 -0.0030593059 0.00087843002 0.0012780477 -19.243674 0 1694468 -19.243674 -19.243674 9.7827656e-07 7.755734e-06 1.0760992e-06 -5.8970036e-06 -19.243674 0 Loop time of 3.82278 on 1 procs for 605 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2416539503 -19.2436743906 -19.2436743906 Force two-norm initial, final = 0.254457 7.11368e-08 Force max component initial, final = 0.249887 3.26403e-08 Final line search alpha, max atom move = 0.5 1.63202e-08 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6211 | 3.6211 | 3.6211 | 0.0 | 94.72 Neigh | 0.075215 | 0.075215 | 0.075215 | 0.0 | 1.97 Comm | 0.036237 | 0.036237 | 0.036237 | 0.0 | 0.95 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.02 Other | | 0.08919 | | | 2.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694468 -19.227475 -19.227475 19.423488 0.039381591 -0.26854954 58.499632 -19.227475 0 1694500 -19.229259 -19.229259 3.9575889 -1.4424549 0.88156182 12.43366 -19.229259 0 1694600 -19.229397 -19.229397 0.15958845 0.18762041 0.15083168 0.14031327 -19.229397 0 1694700 -19.229401 -19.229401 -0.0096660834 -0.020994908 -0.021722975 0.013719633 -19.229401 0 1694800 -19.229401 -19.229401 -0.010745618 -0.0043538276 -0.0075835606 -0.020299465 -19.229401 0 1694900 -19.229401 -19.229401 -0.00054688668 0.001403601 0.00056440682 -0.0036086679 -19.229401 0 1695000 -19.229401 -19.229401 0.00015079776 0.00018783226 5.459778e-05 0.00020996325 -19.229401 0 1695100 -19.229401 -19.229401 -2.8546142e-06 -1.0800435e-05 -8.878019e-06 1.1114611e-05 -19.229401 0 1695174 -19.229401 -19.229401 -4.1705505e-10 8.2923767e-10 -1.9526862e-09 -1.277166e-10 -19.229401 0 Loop time of 4.45911 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2274754893 -19.2294012422 -19.2294012422 Force two-norm initial, final = 0.25036 8.68224e-10 Force max component initial, final = 0.246169 1.76803e-10 Final line search alpha, max atom move = 0.5 8.84016e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2593 | 4.2593 | 4.2593 | 0.0 | 95.52 Neigh | 0.055024 | 0.055024 | 0.055024 | 0.0 | 1.23 Comm | 0.039977 | 0.039977 | 0.039977 | 0.0 | 0.90 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.02 Other | | 0.1037 | | | 2.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695174 -19.214732 -19.214732 17.886847 -1.1620728 0.094082429 54.72853 -19.214732 0 1695200 -19.216191 -19.216191 0.5973368 4.1386847 -1.3148763 -1.031798 -19.216191 0 1695300 -19.216378 -19.216378 0.53378743 -0.26983577 1.174529 0.69666903 -19.216378 0 1695400 -19.216387 -19.216387 0.044761279 0.21417137 0.096823331 -0.17671086 -19.216387 0 1695500 -19.216389 -19.216389 0.15958703 -0.15285581 0.45650615 0.17511073 -19.216389 0 1695600 -19.216393 -19.216393 0.015225445 -0.00016656494 -0.0041434601 0.049986361 -19.216393 0 1695700 -19.216393 -19.216393 -0.011088377 -0.0084602568 -0.0075915662 -0.017213308 -19.216393 0 1695800 -19.216393 -19.216393 0.023691495 0.02339776 0.022227724 0.025449002 -19.216393 0 1695900 -19.216393 -19.216393 0.00025673881 -7.9491796e-06 -0.00099263409 0.0017707997 -19.216393 0 1696000 -19.216393 -19.216393 0.0025918344 0.0022113429 0.0044243489 0.0011398113 -19.216393 0 1696100 -19.216393 -19.216393 -0.00055292975 0.0009423315 0.0010919676 -0.0036930884 -19.216393 0 1696200 -19.216393 -19.216393 -0.001272759 -0.0013032253 -0.0027701272 0.00025507553 -19.216393 0 1696300 -19.216393 -19.216393 0.0011904199 0.00077760301 0.0023878232 0.00040583364 -19.216393 0 1696400 -19.216393 -19.216393 0.0007173323 0.0010864023 -0.00070551689 0.0017711115 -19.216393 0 1696500 -19.216393 -19.216393 -0.0011472026 -0.0025101541 -0.0014195153 0.00048806161 -19.216393 0 1696527 -19.216393 -19.216393 5.5340456e-05 -6.8471519e-05 0.00013598209 9.8510798e-05 -19.216393 0 Loop time of 8.43791 on 1 procs for 1353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2147318969 -19.2163925554 -19.2163925554 Force two-norm initial, final = 0.234266 8.33146e-07 Force max component initial, final = 0.230436 5.72844e-07 Final line search alpha, max atom move = 1 5.72844e-07 Iterations, force evaluations = 1353 2704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1119 | 8.1119 | 8.1119 | 0.0 | 96.14 Neigh | 0.051369 | 0.051369 | 0.051369 | 0.0 | 0.61 Comm | 0.073369 | 0.073369 | 0.073369 | 0.0 | 0.87 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.00 Modify | 0.0020132 | 0.0020132 | 0.0020132 | 0.0 | 0.02 Other | | 0.1989 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 60 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1696527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696527 -19.203613 -19.203613 16.013855 -1.6417759 0.28748793 49.395853 -19.203613 0 1696600 -19.20491 -19.20491 1.9601408 3.0934406 -1.2968167 4.0837985 -19.20491 0 1696700 -19.204951 -19.204951 -0.050809246 0.043792789 0.098214176 -0.2944347 -19.204951 0 1696800 -19.204952 -19.204952 -0.019205165 -0.052498393 0.010505274 -0.015622375 -19.204952 0 1696900 -19.204952 -19.204952 -0.0070654987 -0.011587459 -0.0052940619 -0.004314975 -19.204952 0 1697000 -19.204952 -19.204952 -0.0027219022 -0.00021053229 -0.0037116161 -0.0042435583 -19.204952 0 1697100 -19.204952 -19.204952 0.00044151794 4.1748838e-05 0.0058703083 -0.0045875033 -19.204952 0 1697200 -19.204952 -19.204952 0.00038924531 0.00051724593 0.00051863013 0.00013185986 -19.204952 0 1697241 -19.204952 -19.204952 -3.2207441e-08 -5.2884023e-06 5.9210638e-06 -7.2928377e-07 -19.204952 0 Loop time of 4.44783 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2036131442 -19.2049521197 -19.2049521197 Force two-norm initial, final = 0.21149 2.2257e-07 Force max component initial, final = 0.2081 4.54607e-08 Final line search alpha, max atom move = 0.5 2.27304e-08 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2488 | 4.2488 | 4.2488 | 0.0 | 95.53 Neigh | 0.053069 | 0.053069 | 0.053069 | 0.0 | 1.19 Comm | 0.040432 | 0.040432 | 0.040432 | 0.0 | 0.91 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.00 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.02 Other | | 0.1043 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697241 -19.194159 -19.194159 13.472802 -2.3784519 0.33471963 42.462138 -19.194159 0 1697300 -19.195102 -19.195102 0.51088224 0.96296399 1.3446594 -0.77497662 -19.195102 0 1697400 -19.195145 -19.195145 0.85609782 0.67618517 1.8724751 0.019633133 -19.195145 0 1697500 -19.195155 -19.195155 -0.36153327 -0.31245329 -0.35144578 -0.42070073 -19.195155 0 1697600 -19.195165 -19.195165 0.0288746 0.02128942 0.038319102 0.027015279 -19.195165 0 1697700 -19.195165 -19.195165 0.00025457643 0.0052142993 -0.0088040049 0.004353435 -19.195165 0 1697800 -19.195165 -19.195165 0.0002954042 0.0017176745 -0.0033480505 0.0025165886 -19.195165 0 1697900 -19.195165 -19.195165 9.5881544e-05 9.7004097e-06 -2.8735197e-06 0.00028081774 -19.195165 0 1698000 -19.195165 -19.195165 6.4952218e-05 4.2076449e-05 9.5747812e-05 5.7032394e-05 -19.195165 0 1698024 -19.195165 -19.195165 -4.522641e-05 -1.9822569e-05 -8.5045791e-05 -3.0810871e-05 -19.195165 0 Loop time of 4.9063 on 1 procs for 783 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1941593591 -19.1951648274 -19.1951648274 Force two-norm initial, final = 0.182046 4.21551e-07 Force max component initial, final = 0.178983 3.58624e-07 Final line search alpha, max atom move = 1 3.58624e-07 Iterations, force evaluations = 783 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6838 | 4.6838 | 4.6838 | 0.0 | 95.47 Neigh | 0.060618 | 0.060618 | 0.060618 | 0.0 | 1.24 Comm | 0.045143 | 0.045143 | 0.045143 | 0.0 | 0.92 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.0012429 | 0.0012429 | 0.0012429 | 0.0 | 0.03 Other | | 0.1152 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 67 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1698024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698024 -19.186289 -19.186289 11.2378 -2.5069796 0.51470217 35.705676 -19.186289 0 1698100 -19.18699 -19.18699 0.81217535 0.049858103 1.3546631 1.0320049 -19.18699 0 1698200 -19.187007 -19.187007 0.0039225602 0.033485888 -0.014800992 -0.0069172152 -19.187007 0 1698300 -19.187007 -19.187007 -0.00021200928 -0.018571048 0.0010780279 0.016856992 -19.187007 0 1698400 -19.187008 -19.187008 7.1800787e-05 -0.0035102544 0.0045607202 -0.00083506351 -19.187008 0 1698500 -19.187008 -19.187008 -0.00020029926 -0.0012229676 0.00050465904 0.00011741077 -19.187008 0 1698600 -19.187008 -19.187008 -2.0892986e-05 8.8913435e-05 -9.6598107e-05 -5.4994287e-05 -19.187008 0 1698700 -19.187008 -19.187008 6.3239862e-07 1.491639e-05 -4.4413338e-05 3.1394143e-05 -19.187008 0 1698800 -19.187008 -19.187008 -1.849975e-07 -1.5582093e-06 -1.9163484e-06 2.9195653e-06 -19.187008 0 1698853 -19.187008 -19.187008 1.5045126e-07 9.5974226e-08 9.8642769e-08 2.5673677e-07 -19.187008 0 Loop time of 5.24731 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1862891027 -19.1870075526 -19.1870075526 Force two-norm initial, final = 0.15324 1.83961e-09 Force max component initial, final = 0.150572 1.08267e-09 Final line search alpha, max atom move = 1 1.08267e-09 Iterations, force evaluations = 829 1653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.045 | 5.045 | 5.045 | 0.0 | 96.15 Neigh | 0.031502 | 0.031502 | 0.031502 | 0.0 | 0.60 Comm | 0.045752 | 0.045752 | 0.045752 | 0.0 | 0.87 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.0012734 | 0.0012734 | 0.0012734 | 0.0 | 0.02 Other | | 0.1235 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1698853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698853 -19.179945 -19.179945 9.0692199 -2.2079124 0.42036048 28.995212 -19.179945 0 1698900 -19.1804 -19.1804 -0.073601749 -0.0096012934 -0.3834815 0.17227755 -19.1804 0 1699000 -19.180422 -19.180422 0.061894893 0.071797218 0.12918648 -0.015299019 -19.180422 0 1699100 -19.180423 -19.180423 -0.0066933702 -0.046837088 -0.0099179468 0.036674925 -19.180423 0 1699200 -19.180423 -19.180423 -0.017550475 -0.0075807813 0.076851448 -0.12192209 -19.180423 0 1699300 -19.180423 -19.180423 -0.00017579894 0.00054213541 -0.0016391287 0.00056959652 -19.180423 0 1699400 -19.180423 -19.180423 0.00011395706 -0.0025523854 -0.00093308427 0.0038273409 -19.180423 0 1699500 -19.180423 -19.180423 -0.00021905268 -0.0009523288 -0.00010815266 0.00040332343 -19.180423 0 1699600 -19.180423 -19.180423 9.7755961e-05 2.3605213e-05 0.00019033373 7.9328935e-05 -19.180423 0 1699700 -19.180423 -19.180423 0.00012150846 -7.6075496e-05 -3.7867441e-05 0.00047846831 -19.180423 0 1699800 -19.180423 -19.180423 -3.7923883e-06 1.0093005e-05 -1.364688e-05 -7.8232897e-06 -19.180423 0 1699900 -19.180423 -19.180423 -6.5341312e-06 -4.9142003e-06 -6.2903219e-06 -8.3978713e-06 -19.180423 0 1700000 -19.180423 -19.180423 2.8211939e-07 -3.7703863e-07 1.0542705e-07 1.1179698e-06 -19.180423 0 1700100 -19.180423 -19.180423 6.9696202e-07 4.8274201e-07 6.6535933e-07 9.4278471e-07 -19.180423 0 1700172 -19.180423 -19.180423 1.2267005e-07 -1.7666782e-07 -5.8998617e-07 1.1346641e-06 -19.180423 0 Loop time of 7.91112 on 1 procs for 1319 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1799450591 -19.180422979 -19.180422979 Force two-norm initial, final = 0.124503 5.61982e-09 Force max component initial, final = 0.122323 4.78686e-09 Final line search alpha, max atom move = 1 4.78686e-09 Iterations, force evaluations = 1319 2634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6298 | 7.6298 | 7.6298 | 0.0 | 96.44 Neigh | 0.026715 | 0.026715 | 0.026715 | 0.0 | 0.34 Comm | 0.067896 | 0.067896 | 0.067896 | 0.0 | 0.86 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.00 Modify | 0.0020542 | 0.0020542 | 0.0020542 | 0.0 | 0.03 Other | | 0.1843 | | | 2.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700172 -19.175046 -19.175046 6.7803327 -2.1568356 0.30606869 22.191765 -19.175046 0 1700200 -19.175301 -19.175301 -0.18205813 -0.096320353 -0.27500179 -0.17485226 -19.175301 0 1700300 -19.175331 -19.175331 -0.112191 -0.3436762 0.14268824 -0.13558504 -19.175331 0 1700400 -19.175333 -19.175333 -0.0070228118 -0.010913571 0.002852934 -0.013007799 -19.175333 0 1700500 -19.175333 -19.175333 -0.0008163217 -0.0014830391 -0.0011082705 0.00014234453 -19.175333 0 1700600 -19.175333 -19.175333 0.00058693135 0.00083386643 0.00028381476 0.00064311285 -19.175333 0 1700680 -19.175333 -19.175333 9.2854132e-06 -0.00043871493 0.00058238719 -0.00011581603 -19.175333 0 Loop time of 3.03827 on 1 procs for 508 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1750458911 -19.1753329374 -19.1753329374 Force two-norm initial, final = 0.0954884 3.13744e-06 Force max component initial, final = 0.0936519 2.4583e-06 Final line search alpha, max atom move = 1 2.4583e-06 Iterations, force evaluations = 508 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9133 | 2.9133 | 2.9133 | 0.0 | 95.89 Neigh | 0.027322 | 0.027322 | 0.027322 | 0.0 | 0.90 Comm | 0.026721 | 0.026721 | 0.026721 | 0.0 | 0.88 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.02 Other | | 0.07012 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700680 -19.171537 -19.171537 4.8885141 -1.4017995 0.073404804 15.993937 -19.171537 0 1700700 -19.171666 -19.171666 0.26185366 0.016757901 0.19680537 0.57199771 -19.171666 0 1700800 -19.171687 -19.171687 0.024336979 0.065265175 0.058471167 -0.050725405 -19.171687 0 1700900 -19.171687 -19.171687 0.028377803 0.029009976 -0.036865413 0.092988845 -19.171687 0 1701000 -19.171687 -19.171687 -0.034039709 -0.027977952 -0.051853899 -0.022287277 -19.171687 0 1701100 -19.171687 -19.171687 -0.00056600119 -0.00076112768 0.0006246612 -0.0015615371 -19.171687 0 1701200 -19.171687 -19.171687 -0.00021292062 -7.0528305e-05 -0.00037332121 -0.00019491234 -19.171687 0 1701278 -19.171687 -19.171687 -0.00059603143 -0.0016064636 -0.00072642235 0.00054479163 -19.171687 0 Loop time of 3.52619 on 1 procs for 598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1715370413 -19.1716870806 -19.1716870806 Force two-norm initial, final = 0.0687502 7.87663e-06 Force max component initial, final = 0.0675135 6.78256e-06 Final line search alpha, max atom move = 1 6.78256e-06 Iterations, force evaluations = 598 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3969 | 3.3969 | 3.3969 | 0.0 | 96.33 Neigh | 0.014174 | 0.014174 | 0.014174 | 0.0 | 0.40 Comm | 0.030938 | 0.030938 | 0.030938 | 0.0 | 0.88 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.02 Other | | 0.08316 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701278 -19.16936 -19.16936 3.0567602 -0.91052555 0.16970119 9.9111049 -19.16936 0 1701300 -19.169412 -19.169412 -0.12908483 -0.27492945 -0.074870526 -0.037454519 -19.169412 0 1701400 -19.169418 -19.169418 0.037378954 0.004560274 0.12702926 -0.019452675 -19.169418 0 1701500 -19.169418 -19.169418 0.027863085 0.059409482 0.017507965 0.0066718081 -19.169418 0 1701600 -19.169418 -19.169418 0.045502651 0.02860725 0.044710628 0.063190076 -19.169418 0 1701700 -19.169419 -19.169419 0.0037455078 0.0039792338 0.0052082757 0.0020490138 -19.169419 0 1701800 -19.169419 -19.169419 0.00012306963 0.00033552616 0.00060639319 -0.00057271046 -19.169419 0 1701900 -19.169419 -19.169419 1.6097133e-06 1.0099304e-05 5.0247273e-06 -1.0294892e-05 -19.169419 0 1701984 -19.169419 -19.169419 -2.9434279e-10 -4.6271929e-09 3.0005827e-09 7.4358187e-10 -19.169419 0 Loop time of 4.0692 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1693603107 -19.169418672 -19.169418672 Force two-norm initial, final = 0.0426237 1.1608e-09 Force max component initial, final = 0.0418446 2.50633e-10 Final line search alpha, max atom move = 0.5 1.25316e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9279 | 3.9279 | 3.9279 | 0.0 | 96.53 Neigh | 0.0071402 | 0.0071402 | 0.0071402 | 0.0 | 0.18 Comm | 0.035903 | 0.035903 | 0.035903 | 0.0 | 0.88 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.00 Modify | 0.0010846 | 0.0010846 | 0.0010846 | 0.0 | 0.03 Other | | 0.09699 | | | 2.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701984 -19.168493 -19.168493 1.2240151 -0.32060628 0.12542819 3.8672233 -19.168493 0 1702000 -19.168501 -19.168501 0.39656132 0.39008919 0.28973138 0.5098634 -19.168501 0 1702100 -19.168502 -19.168502 -0.018219998 -0.10914142 0.052206875 0.002274553 -19.168502 0 1702200 -19.168502 -19.168502 0.00045786359 0.0056642174 0.00014304347 -0.0044336701 -19.168502 0 1702300 -19.168502 -19.168502 0.00083220629 0.000865988 0.00045815167 0.0011724792 -19.168502 0 1702400 -19.168502 -19.168502 4.2605924e-05 1.1475651e-05 6.9058727e-05 4.7283393e-05 -19.168502 0 1702407 -19.168502 -19.168502 -1.2017624e-05 4.5252241e-06 -1.3907657e-05 -2.6670438e-05 -19.168502 0 Loop time of 2.41352 on 1 procs for 423 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1684926812 -19.1685021073 -19.1685021073 Force two-norm initial, final = 0.0166389 1.64478e-07 Force max component initial, final = 0.0163293 1.12616e-07 Final line search alpha, max atom move = 1 1.12616e-07 Iterations, force evaluations = 423 845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.331 | 2.331 | 2.331 | 0.0 | 96.58 Neigh | 0.0047019 | 0.0047019 | 0.0047019 | 0.0 | 0.19 Comm | 0.020565 | 0.020565 | 0.020565 | 0.0 | 0.85 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.02 Other | | 0.05666 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702407 -19.168929 -19.168929 -0.36759541 0.42355655 0.039793495 -1.5661363 -19.168929 0 1702500 -19.168931 -19.168931 -0.0010371159 -0.043716373 0.01352967 0.027075355 -19.168931 0 1702600 -19.168931 -19.168931 0.0007638502 0.0013168011 0.0010402193 -6.5469794e-05 -19.168931 0 1702625 -19.168931 -19.168931 -4.8611088e-05 -9.5094661e-05 -0.00029163579 0.00024089719 -19.168931 0 Loop time of 1.17862 on 1 procs for 218 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1689291307 -19.1689308945 -19.1689308945 Force two-norm initial, final = 0.00696548 3.29268e-06 Force max component initial, final = 0.00661332 1.23147e-06 Final line search alpha, max atom move = 1 1.23147e-06 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1377 | 1.1377 | 1.1377 | 0.0 | 96.53 Neigh | 0.001626 | 0.001626 | 0.001626 | 0.0 | 0.14 Comm | 0.010807 | 0.010807 | 0.010807 | 0.0 | 0.92 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.03 Other | | 0.02804 | | | 2.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702625 -19.170658 -19.170658 -2.3559029 0.54114449 -0.20411043 -7.4047427 -19.170658 0 1702700 -19.170692 -19.170692 0.054341813 0.076277143 0.055004794 0.031743501 -19.170692 0 1702800 -19.170692 -19.170692 0.045133668 0.057326415 0.10759338 -0.029518789 -19.170692 0 1702900 -19.170692 -19.170692 0.0047201102 0.0051604169 0.0065701931 0.0024297204 -19.170692 0 1703000 -19.170692 -19.170692 0.0043929353 0.0060487775 0.0037979352 0.0033320931 -19.170692 0 1703100 -19.170692 -19.170692 -0.0021622937 -0.00014011252 -0.0069542263 0.00060745766 -19.170692 0 1703200 -19.170692 -19.170692 -4.845726e-05 0.00021264881 -8.4310065e-05 -0.00027371052 -19.170692 0 1703300 -19.170692 -19.170692 3.5173982e-05 4.0571091e-05 1.7555529e-05 4.7395325e-05 -19.170692 0 1703349 -19.170692 -19.170692 -3.2711713e-08 5.096829e-07 1.2426537e-07 -7.3208341e-07 -19.170692 0 Loop time of 4.25133 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1706580535 -19.1706924288 -19.1706924288 Force two-norm initial, final = 0.0318056 1.0354e-08 Force max component initial, final = 0.0312675 3.0913e-09 Final line search alpha, max atom move = 0.5 1.54565e-09 Iterations, force evaluations = 724 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1016 | 4.1016 | 4.1016 | 0.0 | 96.48 Neigh | 0.0094645 | 0.0094645 | 0.0094645 | 0.0 | 0.22 Comm | 0.037628 | 0.037628 | 0.037628 | 0.0 | 0.89 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.02 Other | | 0.1014 | | | 2.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703349 -19.173709 -19.173709 -3.9489335 1.2223152 -0.20073604 -12.86838 -19.173709 0 1703400 -19.173811 -19.173811 -0.060853035 -0.055870981 -0.093407706 -0.033280417 -19.173811 0 1703500 -19.173815 -19.173815 0.0078929985 0.0037286437 0.003530296 0.016420056 -19.173815 0 1703600 -19.173815 -19.173815 0.0015330004 -0.0067939168 -0.007351239 0.018744157 -19.173815 0 1703700 -19.173815 -19.173815 -0.0001336353 -0.00049642132 -0.00049224247 0.0005877579 -19.173815 0 1703800 -19.173815 -19.173815 -4.2575703e-06 -4.8696413e-05 2.0283881e-05 1.5639821e-05 -19.173815 0 1703900 -19.173815 -19.173815 5.6198974e-07 -4.9983112e-05 3.5850476e-05 1.5818605e-05 -19.173815 0 1704000 -19.173815 -19.173815 7.4582793e-08 -8.0766117e-08 -1.7328382e-08 3.2184288e-07 -19.173815 0 1704100 -19.173815 -19.173815 1.4533664e-07 4.6131672e-08 2.752651e-07 1.1461315e-07 -19.173815 0 1704200 -19.173815 -19.173815 5.4644881e-09 1.790714e-08 -2.9599026e-09 1.4462263e-09 -19.173815 0 1704300 -19.173815 -19.173815 1.0432249e-09 4.4110677e-10 1.7745103e-09 9.1405768e-10 -19.173815 0 1704338 -19.173815 -19.173815 2.1558546e-09 2.4196405e-09 2.4671467e-09 1.5807767e-09 -19.173815 0 Loop time of 5.70159 on 1 procs for 989 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.173709065 -19.1738149534 -19.1738149534 Force two-norm initial, final = 0.0553572 1.60764e-11 Force max component initial, final = 0.0543332 1.04153e-11 Final line search alpha, max atom move = 1 1.04153e-11 Iterations, force evaluations = 989 1975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4941 | 5.4941 | 5.4941 | 0.0 | 96.36 Neigh | 0.020764 | 0.020764 | 0.020764 | 0.0 | 0.36 Comm | 0.050794 | 0.050794 | 0.050794 | 0.0 | 0.89 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.01 Modify | 0.0015228 | 0.0015228 | 0.0015228 | 0.0 | 0.03 Other | | 0.1341 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1704338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704338 -19.178131 -19.178131 -5.6085432 1.5140583 -0.1226568 -18.217031 -19.178131 0 1704400 -19.178342 -19.178342 -1.1951184 -1.6772014 -1.5569786 -0.35117519 -19.178342 0 1704500 -19.178348 -19.178348 0.047145911 0.05962834 0.012614008 0.069195386 -19.178348 0 1704600 -19.178348 -19.178348 0.001234642 0.00093962588 0.0011394989 0.0016248012 -19.178348 0 1704694 -19.178348 -19.178348 2.120851e-05 2.1244539e-05 2.1009887e-05 2.1371103e-05 -19.178348 0 Loop time of 2.05844 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1781308528 -19.1783479923 -19.1783479923 Force two-norm initial, final = 0.0782795 3.17521e-07 Force max component initial, final = 0.0769039 9.02187e-08 Final line search alpha, max atom move = 0.5 4.51094e-08 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9607 | 1.9607 | 1.9607 | 0.0 | 95.25 Neigh | 0.030114 | 0.030114 | 0.030114 | 0.0 | 1.46 Comm | 0.019655 | 0.019655 | 0.019655 | 0.0 | 0.95 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.03 Other | | 0.04736 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46047 ave 46047 max 46047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46047 Ave neighs/atom = 396.957 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1704694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704694 -19.183983 -19.183983 -7.3416572 1.8512661 -0.41662181 -23.459616 -19.183983 0 1704700 -19.184226 -19.184226 1.2930515 2.7731766 2.0820645 -0.97608663 -19.184226 0 1704800 -19.184337 -19.184337 0.70199825 1.0358962 0.40324839 0.66685018 -19.184337 0 1704900 -19.184347 -19.184347 0.33657893 0.0058487456 0.31213281 0.69175522 -19.184347 0 1705000 -19.184349 -19.184349 0.010422242 -0.10329798 -0.14310927 0.27767397 -19.184349 0 1705100 -19.184352 -19.184352 0.24475171 0.56631657 0.23599471 -0.068056162 -19.184352 0 1705200 -19.184352 -19.184352 0.0039910643 -0.067045346 0.031604291 0.047414248 -19.184352 0 1705300 -19.184352 -19.184352 -0.022107607 0.0035806156 -0.054056938 -0.0158465 -19.184352 0 1705400 -19.184352 -19.184352 0.069770272 0.11024662 0.057078659 0.041985539 -19.184352 0 1705500 -19.184352 -19.184352 -0.00066554194 -0.0010090248 -0.00017736936 -0.00081023166 -19.184352 0 1705600 -19.184352 -19.184352 0.00016933423 0.00011610767 0.00019152501 0.00020037001 -19.184352 0 1705700 -19.184352 -19.184352 -0.00019410831 -0.00013780852 -0.00021928035 -0.00022523606 -19.184352 0 1705751 -19.184352 -19.184352 -5.4664883e-08 -2.6577963e-07 1.9862299e-07 -9.6838018e-08 -19.184352 0 Loop time of 6.04835 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1839829378 -19.1843523333 -19.1843523333 Force two-norm initial, final = 0.100787 5.08669e-08 Force max component initial, final = 0.0990128 1.12342e-08 Final line search alpha, max atom move = 0.5 5.61711e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8027 | 5.8027 | 5.8027 | 0.0 | 95.94 Neigh | 0.047404 | 0.047404 | 0.047404 | 0.0 | 0.78 Comm | 0.054325 | 0.054325 | 0.054325 | 0.0 | 0.90 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0014782 | 0.0014782 | 0.0014782 | 0.0 | 0.02 Other | | 0.1421 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705751 -19.191338 -19.191338 -9.1142102 1.8979001 -0.45977 -28.780761 -19.191338 0 1705800 -19.19186 -19.19186 -1.0858422 -0.11063381 -1.6998785 -1.4470142 -19.19186 0 1705900 -19.191898 -19.191898 0.32914162 7.2746371e-05 0.31588333 0.67146879 -19.191898 0 1706000 -19.191901 -19.191901 -0.12947357 -0.18868146 0.04078314 -0.24052239 -19.191901 0 1706100 -19.191902 -19.191902 -0.057333967 -0.027846254 -0.11152257 -0.032633079 -19.191902 0 1706200 -19.191902 -19.191902 -0.0013649346 -0.0013102915 -0.0010610379 -0.0017234745 -19.191902 0 1706300 -19.191902 -19.191902 -0.00094207791 -0.0025603697 0.0020263521 -0.002292216 -19.191902 0 1706400 -19.191902 -19.191902 -1.1423452e-05 -5.3307139e-05 3.024088e-05 -1.1204095e-05 -19.191902 0 1706457 -19.191902 -19.191902 -3.8632464e-09 1.3540123e-08 2.0275695e-08 -4.5405557e-08 -19.191902 0 Loop time of 4.06406 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1913376674 -19.1919019732 -19.1919019732 Force two-norm initial, final = 0.123504 2.41429e-08 Force max component initial, final = 0.121434 5.48469e-09 Final line search alpha, max atom move = 0.5 2.74234e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8919 | 3.8919 | 3.8919 | 0.0 | 95.76 Neigh | 0.036829 | 0.036829 | 0.036829 | 0.0 | 0.91 Comm | 0.038057 | 0.038057 | 0.038057 | 0.0 | 0.94 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.00 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.03 Other | | 0.09607 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706457 -19.200263 -19.200263 -10.764231 1.9273952 -0.42003563 -33.800051 -19.200263 0 1706500 -19.200987 -19.200987 0.55370322 1.3193527 1.610142 -1.2683851 -19.200987 0 1706600 -19.201057 -19.201057 0.064731304 0.033261821 0.10205667 0.05887542 -19.201057 0 1706700 -19.201058 -19.201058 -0.14288862 -0.060004923 -0.15732731 -0.21133364 -19.201058 0 1706800 -19.201058 -19.201058 -0.033137794 -0.023256215 -0.06008962 -0.016067547 -19.201058 0 1706900 -19.201059 -19.201059 -0.012107397 -0.023561594 -0.0087989355 -0.0039616617 -19.201059 0 1707000 -19.201059 -19.201059 -0.033884563 -0.063579504 -0.020866695 -0.017207489 -19.201059 0 1707100 -19.201059 -19.201059 -0.008387393 -0.0019188257 -0.0035919064 -0.019651447 -19.201059 0 1707200 -19.201059 -19.201059 -0.027994905 -0.054104772 -0.010251584 -0.019628359 -19.201059 0 1707300 -19.201059 -19.201059 -0.019503513 -0.0090438549 -0.017318218 -0.032148466 -19.201059 0 1707400 -19.201059 -19.201059 -0.00062627725 0.0002921504 0.00090732278 -0.0030783049 -19.201059 0 1707465 -19.201059 -19.201059 -5.1405281e-05 -0.00019315285 -2.5908898e-05 6.484591e-05 -19.201059 0 Loop time of 5.81537 on 1 procs for 1008 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2002625812 -19.2010587924 -19.2010587924 Force two-norm initial, final = 0.144944 9.39991e-07 Force max component initial, final = 0.142559 8.14265e-07 Final line search alpha, max atom move = 1 8.14265e-07 Iterations, force evaluations = 1008 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5763 | 5.5763 | 5.5763 | 0.0 | 95.89 Neigh | 0.049033 | 0.049033 | 0.049033 | 0.0 | 0.84 Comm | 0.052507 | 0.052507 | 0.052507 | 0.0 | 0.90 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.01 Modify | 0.0013406 | 0.0013406 | 0.0013406 | 0.0 | 0.02 Other | | 0.1359 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1707465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707465 -19.210797 -19.210797 -12.403838 1.6831846 -0.37769626 -38.517002 -19.210797 0 1707500 -19.211782 -19.211782 0.28189447 0.62746013 0.14228973 0.075933551 -19.211782 0 1707600 -19.211854 -19.211854 0.16088977 -0.11029168 0.62771211 -0.034751128 -19.211854 0 1707700 -19.211856 -19.211856 -0.018219344 -0.0013619266 -0.057872104 0.0045759974 -19.211856 0 1707800 -19.211856 -19.211856 -0.011137759 0.0070706963 -0.064193336 0.023709363 -19.211856 0 1707900 -19.211856 -19.211856 0.011358688 0.01517137 0.0083907304 0.010513963 -19.211856 0 1708000 -19.211856 -19.211856 0.0020083625 0.0039436355 0.0019576446 0.00012380742 -19.211856 0 1708100 -19.211856 -19.211856 0.00082830113 0.00036498417 0.0012921421 0.00082777717 -19.211856 0 1708200 -19.211856 -19.211856 -3.5387026e-05 8.0134226e-05 -0.00081163125 0.00062533594 -19.211856 0 1708300 -19.211856 -19.211856 3.1582539e-06 0.00019245075 1.1970032e-05 -0.00019494602 -19.211856 0 1708400 -19.211856 -19.211856 -6.6539623e-10 -2.0955806e-08 -4.9052096e-09 2.3864827e-08 -19.211856 0 1708481 -19.211856 -19.211856 -3.1872265e-12 -4.5732459e-09 7.5275582e-10 3.8109283e-09 -19.211856 0 Loop time of 5.87182 on 1 procs for 1016 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2107968392 -19.2118558608 -19.2118558608 Force two-norm initial, final = 0.165041 2.70705e-11 Force max component initial, final = 0.162383 1.92693e-11 Final line search alpha, max atom move = 1 1.92693e-11 Iterations, force evaluations = 1016 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6323 | 5.6323 | 5.6323 | 0.0 | 95.92 Neigh | 0.045698 | 0.045698 | 0.045698 | 0.0 | 0.78 Comm | 0.053931 | 0.053931 | 0.053931 | 0.0 | 0.92 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.00 Modify | 0.001404 | 0.001404 | 0.001404 | 0.0 | 0.02 Other | | 0.1382 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708481 -19.222932 -19.222932 -13.965362 1.1261711 -0.016655021 -43.005603 -19.222932 0 1708500 -19.224065 -19.224065 0.6452354 2.0902603 0.75409586 -0.90864993 -19.224065 0 1708600 -19.22426 -19.22426 0.89054232 -1.0458192 1.2143445 2.5031017 -19.22426 0 1708700 -19.224268 -19.224268 0.16505168 0.19906606 0.15929283 0.13679615 -19.224268 0 1708800 -19.224269 -19.224269 0.017948469 -0.07112769 0.011306343 0.11366675 -19.224269 0 1708900 -19.224269 -19.224269 -0.0047065358 -0.0051929452 -0.0039715906 -0.0049550715 -19.224269 0 1709000 -19.224269 -19.224269 0.00078204103 0.0016765514 0.00084341128 -0.00017383962 -19.224269 0 1709100 -19.224269 -19.224269 0.00087861546 0.00067686073 0.00071103077 0.0012479549 -19.224269 0 1709187 -19.224269 -19.224269 -6.368805e-07 -2.0229073e-06 2.0590204e-06 -1.9467545e-06 -19.224269 0 Loop time of 4.12732 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2229317152 -19.2242689584 -19.2242689584 Force two-norm initial, final = 0.184094 3.93998e-07 Force max component initial, final = 0.181216 7.43054e-08 Final line search alpha, max atom move = 0.5 3.71527e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9392 | 3.9392 | 3.9392 | 0.0 | 95.44 Neigh | 0.051761 | 0.051761 | 0.051761 | 0.0 | 1.25 Comm | 0.038405 | 0.038405 | 0.038405 | 0.0 | 0.93 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.02 Other | | 0.09685 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1709187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709187 -19.236513 -19.236513 -15.190813 0.2690006 0.1292055 -45.970646 -19.236513 0 1709200 -19.237778 -19.237778 1.1049481 1.4564415 0.78217603 1.0762267 -19.237778 0 1709300 -19.238082 -19.238082 0.49550912 0.26196215 0.86534537 0.35921985 -19.238082 0 1709400 -19.238087 -19.238087 -0.12574464 0.22757257 -0.13138167 -0.47342482 -19.238087 0 1709500 -19.238088 -19.238088 -0.039545713 0.10178168 -0.090011706 -0.13040711 -19.238088 0 1709600 -19.238091 -19.238091 0.031124698 0.097097431 -0.020200576 0.016477241 -19.238091 0 1709700 -19.238091 -19.238091 -0.012903422 -0.022653664 -0.012114262 -0.003942339 -19.238091 0 1709800 -19.238091 -19.238091 0.0015287279 -0.00018758664 0.0065575647 -0.0017837943 -19.238091 0 1709900 -19.238091 -19.238091 -0.0007285437 0.00050705884 -0.0032020832 0.00050939326 -19.238091 0 1710000 -19.238091 -19.238091 -8.8192902e-05 -0.00015175596 -1.5411735e-05 -9.741101e-05 -19.238091 0 1710100 -19.238091 -19.238091 -8.5740866e-06 -2.3481701e-05 -6.2165235e-06 3.9759653e-06 -19.238091 0 1710200 -19.238091 -19.238091 -2.2865305e-08 1.3459475e-08 -9.1900863e-08 9.8454729e-09 -19.238091 0 1710206 -19.238091 -19.238091 -4.339905e-07 -6.929468e-07 -6.3150839e-07 2.248367e-08 -19.238091 0 Loop time of 5.89842 on 1 procs for 1019 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2365133451 -19.2380908274 -19.2380908274 Force two-norm initial, final = 0.196734 3.95498e-09 Force max component initial, final = 0.193603 2.91628e-09 Final line search alpha, max atom move = 1 2.91628e-09 Iterations, force evaluations = 1019 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6355 | 5.6355 | 5.6355 | 0.0 | 95.54 Neigh | 0.067859 | 0.067859 | 0.067859 | 0.0 | 1.15 Comm | 0.054831 | 0.054831 | 0.054831 | 0.0 | 0.93 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.01 Modify | 0.0013804 | 0.0013804 | 0.0013804 | 0.0 | 0.02 Other | | 0.1385 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1710206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710206 -19.251113 -19.251113 -15.867542 -1.0540365 0.74664608 -47.295236 -19.251113 0 1710300 -19.252799 -19.252799 0.31741144 0.11727143 0.54065925 0.29430365 -19.252799 0 1710400 -19.252823 -19.252823 0.10948486 0.11386545 0.16303322 0.051555912 -19.252823 0 1710500 -19.252823 -19.252823 -0.00046198828 -0.0007431068 -0.00041821677 -0.00022464126 -19.252823 0 1710600 -19.252823 -19.252823 0.0052512174 0.0050581205 0.0060666596 0.004628872 -19.252823 0 1710700 -19.252823 -19.252823 -0.0022574651 -0.0022520387 -0.0022366736 -0.0022836831 -19.252823 0 1710800 -19.252823 -19.252823 0.00090035537 0.00088066036 0.00074860413 0.0010718016 -19.252823 0 1710900 -19.252823 -19.252823 -0.00015292262 -1.9409327e-05 -0.00015464807 -0.00028471046 -19.252823 0 1710979 -19.252823 -19.252823 -6.0335827e-07 3.5931979e-06 -4.1569267e-06 -1.246346e-06 -19.252823 0 Loop time of 4.48207 on 1 procs for 773 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2511131569 -19.2528234412 -19.2528234412 Force two-norm initial, final = 0.202476 4.09647e-08 Force max component initial, final = 0.199064 1.7487e-08 Final line search alpha, max atom move = 1 1.7487e-08 Iterations, force evaluations = 773 1541 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2818 | 4.2818 | 4.2818 | 0.0 | 95.53 Neigh | 0.054062 | 0.054062 | 0.054062 | 0.0 | 1.21 Comm | 0.041639 | 0.041639 | 0.041639 | 0.0 | 0.93 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.0010855 | 0.0010855 | 0.0010855 | 0.0 | 0.02 Other | | 0.1033 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 63 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1710979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710979 -19.26588 -19.26588 -15.789539 -2.9212901 1.595216 -46.042544 -19.26588 0 1711000 -19.267285 -19.267285 -4.7955767 -3.9742477 -8.5949522 -1.8175301 -19.267285 0 1711100 -19.267525 -19.267525 -0.010941495 -0.01312576 0.30967585 -0.32937457 -19.267525 0 1711200 -19.267527 -19.267527 0.19234184 0.14723932 0.26878389 0.16100233 -19.267527 0 1711300 -19.267527 -19.267527 0.051541092 0.09654709 0.17682476 -0.11874858 -19.267527 0 1711400 -19.267527 -19.267527 0.00093051005 -0.0056109979 0.0029755606 0.0054269675 -19.267527 0 1711500 -19.267527 -19.267527 0.004426354 0.0069736852 -0.00086447905 0.007169856 -19.267527 0 1711592 -19.267527 -19.267527 0.00013065604 0.00045393682 0.00034600815 -0.00040797684 -19.267527 0 Loop time of 3.54694 on 1 procs for 613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.26588028 -19.2675270208 -19.2675270208 Force two-norm initial, final = 0.197528 2.96234e-06 Force max component initial, final = 0.193678 1.90821e-06 Final line search alpha, max atom move = 1 1.90821e-06 Iterations, force evaluations = 613 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3737 | 3.3737 | 3.3737 | 0.0 | 95.12 Neigh | 0.057049 | 0.057049 | 0.057049 | 0.0 | 1.61 Comm | 0.033753 | 0.033753 | 0.033753 | 0.0 | 0.95 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.03 Other | | 0.08129 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1711592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711592 -19.279452 -19.279452 -14.415236 -5.0037947 2.9013291 -41.143241 -19.279452 0 1711600 -19.280315 -19.280315 0.98281392 0.25867736 0.40011864 2.2896458 -19.280315 0 1711700 -19.28075 -19.28075 0.91797058 -0.06829496 2.0784195 0.74378718 -19.28075 0 1711800 -19.280757 -19.280757 -0.23681762 -0.31811846 -0.43267594 0.040341555 -19.280757 0 1711900 -19.280758 -19.280758 -0.043739547 -0.10310223 -0.033957506 0.0058410935 -19.280758 0 1712000 -19.280758 -19.280758 -0.01019238 -0.015061947 -0.0043028033 -0.01121239 -19.280758 0 1712100 -19.280758 -19.280758 -0.009259613 -0.0097888765 -0.0059541514 -0.012035811 -19.280758 0 1712200 -19.280758 -19.280758 -0.0036803071 -0.0048794889 -0.0051298461 -0.0010315861 -19.280758 0 1712300 -19.280758 -19.280758 0.00014060076 -0.001633765 0.00055008373 0.0015054836 -19.280758 0 1712400 -19.280758 -19.280758 -0.00079176665 0.0014253441 0.0025887067 -0.0063893507 -19.280758 0 1712500 -19.280758 -19.280758 0.0015996835 0.002370093 0.0033233768 -0.00089441928 -19.280758 0 1712600 -19.280758 -19.280758 0.00096741196 0.0005883845 0.00034472473 0.0019691267 -19.280758 0 1712700 -19.280758 -19.280758 3.1904804e-05 0.00012317696 0.0006612505 -0.00068871305 -19.280758 0 1712703 -19.280758 -19.280758 5.3128783e-06 6.0534563e-05 -1.0963033e-05 -3.3632895e-05 -19.280758 0 Loop time of 6.428 on 1 procs for 1111 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2794519115 -19.2807579183 -19.2807579183 Force two-norm initial, final = 0.177688 4.11799e-07 Force max component initial, final = 0.172972 2.54357e-07 Final line search alpha, max atom move = 1 2.54357e-07 Iterations, force evaluations = 1111 2219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1634 | 6.1634 | 6.1634 | 0.0 | 95.88 Neigh | 0.05317 | 0.05317 | 0.05317 | 0.0 | 0.83 Comm | 0.058662 | 0.058662 | 0.058662 | 0.0 | 0.91 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.01 Modify | 0.0016694 | 0.0016694 | 0.0016694 | 0.0 | 0.03 Other | | 0.1508 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712703 -19.289968 -19.289968 -10.947014 -7.122577 4.8892326 -30.607698 -19.289968 0 1712800 -19.290691 -19.290691 -1.4390292 -1.7999286 -1.4404159 -1.0767432 -19.290691 0 1712900 -19.290695 -19.290695 0.036763477 0.010347264 0.097904562 0.0020386068 -19.290695 0 1713000 -19.290695 -19.290695 0.004549754 0.0053434274 0.0055796989 0.0027261357 -19.290695 0 1713100 -19.290695 -19.290695 0.012902569 0.008438172 0.002441221 0.027828315 -19.290695 0 1713200 -19.290695 -19.290695 0.00051965772 0.0004850601 0.00049917324 0.00057473982 -19.290695 0 1713300 -19.290695 -19.290695 9.0881662e-06 1.1995888e-05 8.1363989e-06 7.1322121e-06 -19.290695 0 1713400 -19.290695 -19.290695 7.7449325e-08 1.1618082e-07 8.4774989e-08 3.1392167e-08 -19.290695 0 1713412 -19.290695 -19.290695 -2.039972e-10 4.2133876e-09 2.3419209e-09 -7.1673001e-09 -19.290695 0 Loop time of 4.0795 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2899682099 -19.2906946956 -19.2906946956 Force two-norm initial, final = 0.135926 3.547e-10 Force max component initial, final = 0.128618 8.87891e-11 Final line search alpha, max atom move = 0.5 4.43945e-11 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9097 | 3.9097 | 3.9097 | 0.0 | 95.84 Neigh | 0.038612 | 0.038612 | 0.038612 | 0.0 | 0.95 Comm | 0.03642 | 0.03642 | 0.03642 | 0.0 | 0.89 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.02 Other | | 0.09372 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 44 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713412 -19.295643 -19.295643 -6.0946016 -9.2367893 7.1524763 -16.199492 -19.295643 0 1713500 -19.295841 -19.295841 0.023679651 0.068216311 0.078767765 -0.075945122 -19.295841 0 1713600 -19.295842 -19.295842 0.00975166 0.0076462397 0.028079913 -0.0064711725 -19.295842 0 1713700 -19.295842 -19.295842 0.0092463788 0.021966394 -0.02425492 0.030027662 -19.295842 0 1713800 -19.295842 -19.295842 0.00067537893 -1.1366277e-05 -2.0520112e-05 0.0020580232 -19.295842 0 1713900 -19.295842 -19.295842 -0.00048688937 -0.00090578884 -0.00083030896 0.00027542968 -19.295842 0 1713966 -19.295842 -19.295842 -0.00038442213 -0.00012178862 3.1814525e-05 -0.0010632923 -19.295842 0 Loop time of 3.20675 on 1 procs for 554 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.295642618 -19.2958419729 -19.2958419729 Force two-norm initial, final = 0.0849213 4.50361e-06 Force max component initial, final = 0.0680492 4.46676e-06 Final line search alpha, max atom move = 1 4.46676e-06 Iterations, force evaluations = 554 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0788 | 3.0788 | 3.0788 | 0.0 | 96.01 Neigh | 0.02163 | 0.02163 | 0.02163 | 0.0 | 0.67 Comm | 0.029371 | 0.029371 | 0.029371 | 0.0 | 0.92 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.03 Other | | 0.07594 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713966 -19.295849 -19.295849 -0.26957047 -10.057652 9.3510745 -0.10213351 -19.295849 0 1714000 -19.295857 -19.295857 -0.0035965155 -0.0049318237 -0.005229678 -0.00062804479 -19.295857 0 1714100 -19.295857 -19.295857 6.057482e-05 -0.0010965843 0.00011154062 0.0011667681 -19.295857 0 1714200 -19.295857 -19.295857 0.00010765399 1.4376335e-05 0.00016341248 0.00014517315 -19.295857 0 1714264 -19.295857 -19.295857 -8.0426706e-05 -9.8738386e-05 -1.3746307e-05 -0.00012879543 -19.295857 0 Loop time of 1.72104 on 1 procs for 298 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2958486674 -19.295857021 -19.295857021 Force two-norm initial, final = 0.0576803 7.16665e-07 Force max component initial, final = 0.0422416 5.4093e-07 Final line search alpha, max atom move = 1 5.4093e-07 Iterations, force evaluations = 298 595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.664 | 1.664 | 1.664 | 0.0 | 96.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015185 | 0.015185 | 0.015185 | 0.0 | 0.88 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.03 Other | | 0.04126 | | | 2.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714264 -19.291549 -19.291549 4.9429553 -9.7415771 10.343035 14.227408 -19.291549 0 1714300 -19.291688 -19.291688 -0.096953226 -0.39522859 -0.575686 0.68005491 -19.291688 0 1714400 -19.291696 -19.291696 0.068953375 0.041645297 0.0073847363 0.15783009 -19.291696 0 1714500 -19.291697 -19.291697 -0.064681567 -0.059292852 0.0018205927 -0.13657244 -19.291697 0 1714600 -19.291697 -19.291697 -0.11327631 -0.17420136 -0.023438034 -0.14218953 -19.291697 0 1714700 -19.291697 -19.291697 0.0025813601 0.0033900164 0.00098583008 0.0033682339 -19.291697 0 1714800 -19.291697 -19.291697 0.00095800528 -0.00058912323 0.00045923948 0.0030038996 -19.291697 0 1714900 -19.291697 -19.291697 -0.00019640302 -0.00028341422 -0.00010616146 -0.00019963339 -19.291697 0 1714970 -19.291697 -19.291697 -6.4387571e-08 -4.3614063e-07 -1.3557703e-06 1.5987482e-06 -19.291697 0 Loop time of 4.00839 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2915487298 -19.2916971573 -19.2916971573 Force two-norm initial, final = 0.0852558 9.75571e-08 Force max component initial, final = 0.0597539 1.91033e-08 Final line search alpha, max atom move = 0.5 9.55164e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8653 | 3.8653 | 3.8653 | 0.0 | 96.43 Neigh | 0.011104 | 0.011104 | 0.011104 | 0.0 | 0.28 Comm | 0.035703 | 0.035703 | 0.035703 | 0.0 | 0.89 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.03 Other | | 0.0951 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714970 -19.297651 -19.297651 -7.3387302 -1.4532705 -0.68367927 -19.879241 -19.297651 0 1715000 -19.297909 -19.297909 0.16298998 0.2921887 -2.0563575 2.2531388 -19.297909 0 1715100 -19.29794 -19.29794 -0.020689592 -0.51882119 0.48486317 -0.028110759 -19.29794 0 1715200 -19.297941 -19.297941 0.042214953 0.050538538 -0.0016307402 0.077737062 -19.297941 0 1715300 -19.297941 -19.297941 0.0013929883 0.00045192047 0.00042743194 0.0032996126 -19.297941 0 1715400 -19.297941 -19.297941 0.00021230759 -0.00019309555 -0.00060936324 0.0014393816 -19.297941 0 1715500 -19.297941 -19.297941 -0.0020214251 -0.0016861446 -0.0018885865 -0.0024895442 -19.297941 0 1715600 -19.297941 -19.297941 0.00022936948 0.0004716509 0.00037785365 -0.00016139612 -19.297941 0 1715700 -19.297941 -19.297941 -7.6266891e-06 -3.6334242e-05 9.8584194e-06 3.5957554e-06 -19.297941 0 1715800 -19.297941 -19.297941 1.1399322e-06 -2.3522408e-06 1.8307623e-05 -1.2535586e-05 -19.297941 0 1715900 -19.297941 -19.297941 1.0450586e-06 2.9345462e-06 -5.3767617e-07 7.3830586e-07 -19.297941 0 1716000 -19.297941 -19.297941 2.0197512e-07 1.8241023e-07 1.0555463e-07 3.1796051e-07 -19.297941 0 1716100 -19.297941 -19.297941 2.7554528e-09 -3.4207545e-08 1.8217588e-08 2.4256316e-08 -19.297941 0 1716200 -19.297941 -19.297941 4.0597393e-10 -1.3262581e-09 -3.649786e-10 2.9091585e-09 -19.297941 0 1716300 -19.297941 -19.297941 1.1433244e-10 1.0029291e-10 -6.6766801e-11 3.094712e-10 -19.297941 0 1716361 -19.297941 -19.297941 -1.4215952e-10 -2.3056172e-10 -1.1655694e-10 -7.9359903e-11 -19.297941 0 Loop time of 8.10605 on 1 procs for 1391 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2976514294 -19.2979407801 -19.2979407801 Force two-norm initial, final = 0.0852719 1.17808e-12 Force max component initial, final = 0.0835025 9.68251e-13 Final line search alpha, max atom move = 1 9.68251e-13 Iterations, force evaluations = 1391 2778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8058 | 7.8058 | 7.8058 | 0.0 | 96.30 Neigh | 0.034498 | 0.034498 | 0.034498 | 0.0 | 0.43 Comm | 0.072166 | 0.072166 | 0.072166 | 0.0 | 0.89 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.00 Modify | 0.0020473 | 0.0020473 | 0.0020473 | 0.0 | 0.03 Other | | 0.1912 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 41 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716361 -19.291818 -19.291818 7.171731 -9.6904237 11.358626 19.846991 -19.291818 0 1716400 -19.292082 -19.292082 -0.16994275 -0.4676577 0.64998173 -0.69215228 -19.292082 0 1716500 -19.292095 -19.292095 0.03415878 0.048255663 0.023379565 0.030841111 -19.292095 0 1716600 -19.292096 -19.292096 0.050992615 0.11481206 0.039240052 -0.0010742686 -19.292096 0 1716700 -19.292096 -19.292096 0.0035524188 0.0046401136 0.0043430065 0.0016741363 -19.292096 0 1716800 -19.292096 -19.292096 0.00039465791 0.00015259566 8.9209443e-05 0.00094216863 -19.292096 0 1716828 -19.292096 -19.292096 -0.00013168269 0.00031084762 0.00028466126 -0.00099055694 -19.292096 0 Loop time of 2.64598 on 1 procs for 467 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2918178795 -19.2920955426 -19.2920955426 Force two-norm initial, final = 0.105578 4.53415e-06 Force max component initial, final = 0.083349 4.15969e-06 Final line search alpha, max atom move = 1 4.15969e-06 Iterations, force evaluations = 467 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5366 | 2.5366 | 2.5366 | 0.0 | 95.87 Neigh | 0.022198 | 0.022198 | 0.022198 | 0.0 | 0.84 Comm | 0.024433 | 0.024433 | 0.024433 | 0.0 | 0.92 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.00 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.02 Other | | 0.06196 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716828 -19.284529 -19.284529 9.0697897 -8.3773493 10.581734 25.004985 -19.284529 0 1716900 -19.284933 -19.284933 -1.240379 -0.49368808 -1.1445655 -2.0828833 -19.284933 0 1717000 -19.284941 -19.284941 0.011962133 0.02164324 -0.0013460838 0.015589242 -19.284941 0 1717100 -19.284941 -19.284941 0.011199274 0.013976824 0.031974126 -0.012353129 -19.284941 0 1717200 -19.284941 -19.284941 -0.0010832014 -0.00099413107 -0.00081558711 -0.0014398861 -19.284941 0 1717300 -19.284941 -19.284941 -0.00012237741 -0.00015478518 -0.00016706448 -4.5282561e-05 -19.284941 0 1717400 -19.284941 -19.284941 -3.3964274e-05 -7.9693159e-05 -5.8953063e-05 3.6753402e-05 -19.284941 0 1717500 -19.284941 -19.284941 -3.1622942e-05 -0.00012204155 -0.00017306468 0.00020023741 -19.284941 0 1717537 -19.284941 -19.284941 4.8907136e-08 -4.9601895e-07 -2.1118249e-07 8.5392284e-07 -19.284941 0 Loop time of 4.14589 on 1 procs for 709 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2845291825 -19.2849411627 -19.2849411627 Force two-norm initial, final = 0.121057 2.91685e-08 Force max component initial, final = 0.105031 6.27499e-09 Final line search alpha, max atom move = 0.5 3.1375e-09 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9712 | 3.9712 | 3.9712 | 0.0 | 95.79 Neigh | 0.039119 | 0.039119 | 0.039119 | 0.0 | 0.94 Comm | 0.038013 | 0.038013 | 0.038013 | 0.0 | 0.92 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.00 Modify | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.03 Other | | 0.09632 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717537 -19.277343 -19.277343 9.1316954 -6.9649585 9.1519986 25.208046 -19.277343 0 1717600 -19.277746 -19.277746 -0.017967153 -0.037844073 0.050430578 -0.066487964 -19.277746 0 1717700 -19.277757 -19.277757 0.096568067 0.13682933 0.032649866 0.12022501 -19.277757 0 1717800 -19.277758 -19.277758 -0.050076827 -0.12277011 0.048577666 -0.076038038 -19.277758 0 1717900 -19.277758 -19.277758 -0.00025397446 0.003314384 -0.013207965 0.0091316573 -19.277758 0 1718000 -19.277759 -19.277759 -0.0032786192 -0.0038279289 -0.0026645011 -0.0033434276 -19.277759 0 1718028 -19.277759 -19.277759 -0.0027147893 -0.0036008866 -0.0018109465 -0.0027325348 -19.277759 0 Loop time of 2.90225 on 1 procs for 491 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2773434864 -19.277758518 -19.277758518 Force two-norm initial, final = 0.118181 2.13401e-05 Force max component initial, final = 0.105911 1.51349e-05 Final line search alpha, max atom move = 1 1.51349e-05 Iterations, force evaluations = 491 981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7736 | 2.7736 | 2.7736 | 0.0 | 95.57 Neigh | 0.033495 | 0.033495 | 0.033495 | 0.0 | 1.15 Comm | 0.027125 | 0.027125 | 0.027125 | 0.0 | 0.93 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.03 Other | | 0.06712 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718028 -19.271031 -19.271031 8.2067505 -5.519342 7.6301074 22.509486 -19.271031 0 1718100 -19.271356 -19.271356 0.28539118 0.53106983 0.46141452 -0.13631082 -19.271356 0 1718200 -19.27136 -19.27136 0.15131461 0.26756953 0.10887701 0.077497304 -19.27136 0 1718300 -19.271361 -19.271361 0.063085319 0.1045539 0.0034623922 0.081239661 -19.271361 0 1718400 -19.271361 -19.271361 0.0361615 0.043832808 0.050291439 0.014360253 -19.271361 0 1718500 -19.271361 -19.271361 0.0002452717 -0.00068549615 0.00089840357 0.00052290769 -19.271361 0 1718600 -19.271361 -19.271361 -0.00041582471 -0.00026437758 -0.0004373856 -0.00054571095 -19.271361 0 1718700 -19.271361 -19.271361 4.175172e-05 5.2221677e-05 4.2659296e-05 3.0374187e-05 -19.271361 0 1718749 -19.271361 -19.271361 2.0600649e-08 5.3464501e-08 -1.1978194e-06 1.2061569e-06 -19.271361 0 Loop time of 4.17547 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2710313272 -19.2713607014 -19.2713607014 Force two-norm initial, final = 0.104125 9.50147e-09 Force max component initial, final = 0.0945974 5.06875e-09 Final line search alpha, max atom move = 0.5 2.53438e-09 Iterations, force evaluations = 721 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0097 | 4.0097 | 4.0097 | 0.0 | 96.03 Neigh | 0.029329 | 0.029329 | 0.029329 | 0.0 | 0.70 Comm | 0.037658 | 0.037658 | 0.037658 | 0.0 | 0.90 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.02 Other | | 0.09759 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43642 ave 43642 max 43642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43642 Ave neighs/atom = 376.224 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718749 -19.266017 -19.266017 6.6434683 -3.9122652 5.7936325 18.049038 -19.266017 0 1718800 -19.266221 -19.266221 -0.10512813 0.089238433 -0.18979082 -0.214832 -19.266221 0 1718900 -19.26623 -19.26623 0.0052750239 0.015043636 0.013702119 -0.012920683 -19.26623 0 1719000 -19.26623 -19.26623 -0.021944516 -0.019388309 -0.019756872 -0.026688367 -19.26623 0 1719100 -19.26623 -19.26623 0.0020827373 0.00079107178 0.00093825595 0.0045188842 -19.26623 0 1719200 -19.26623 -19.26623 0.00072916707 0.001503312 -0.0014267206 0.0021109099 -19.26623 0 1719260 -19.26623 -19.26623 1.1542442e-05 -7.8754847e-06 1.3158631e-05 2.9344178e-05 -19.26623 0 Loop time of 2.97757 on 1 procs for 511 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.26601742 -19.2662303232 -19.2662303232 Force two-norm initial, final = 0.0826342 2.60995e-07 Force max component initial, final = 0.07587 1.23347e-07 Final line search alpha, max atom move = 1 1.23347e-07 Iterations, force evaluations = 511 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8576 | 2.8576 | 2.8576 | 0.0 | 95.97 Neigh | 0.0223 | 0.0223 | 0.0223 | 0.0 | 0.75 Comm | 0.027506 | 0.027506 | 0.027506 | 0.0 | 0.92 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.03 Other | | 0.0692 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43898 ave 43898 max 43898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43898 Ave neighs/atom = 378.431 Neighbor list builds = 25 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719260 -19.262508 -19.262508 4.5230094 -2.8769785 3.8285146 12.617492 -19.262508 0 1719300 -19.262609 -19.262609 -0.069855728 -0.13964706 -0.066604876 -0.0033152452 -19.262609 0 1719400 -19.262614 -19.262614 0.016928448 0.016435844 0.014043754 0.020305747 -19.262614 0 1719500 -19.262614 -19.262614 0.011446749 0.020660592 0.013029412 0.0006502423 -19.262614 0 1719600 -19.262614 -19.262614 0.0031242266 0.002098622 0.0067772855 0.00049677232 -19.262614 0 1719700 -19.262614 -19.262614 -5.1636897e-05 0.00012121261 -0.00046533452 0.00018921122 -19.262614 0 1719800 -19.262614 -19.262614 -0.00024688272 0.00029207076 -0.00085507177 -0.00017764714 -19.262614 0 1719900 -19.262614 -19.262614 -0.00013968212 -6.0994782e-05 -0.00029127338 -6.6778195e-05 -19.262614 0 1719986 -19.262614 -19.262614 -8.7496382e-08 -4.0880448e-07 4.4816566e-07 -3.0185032e-07 -19.262614 0 Loop time of 4.27619 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2625082541 -19.2626136598 -19.2626136598 Force two-norm initial, final = 0.0576309 2.36973e-08 Force max component initial, final = 0.0530486 5.14906e-09 Final line search alpha, max atom move = 0.5 2.57453e-09 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1226 | 4.1226 | 4.1226 | 0.0 | 96.41 Neigh | 0.013596 | 0.013596 | 0.013596 | 0.0 | 0.32 Comm | 0.037879 | 0.037879 | 0.037879 | 0.0 | 0.89 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.00 Modify | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 0.03 Other | | 0.1008 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44002 ave 44002 max 44002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44002 Ave neighs/atom = 379.328 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719986 -19.260611 -19.260611 2.4427439 -1.556341 2.0162032 6.8683695 -19.260611 0 1720000 -19.260636 -19.260636 -0.32530124 -0.50845661 0.28636893 -0.75381604 -19.260636 0 1720100 -19.260642 -19.260642 0.0080562156 0.0089197772 0.066726135 -0.051477265 -19.260642 0 1720200 -19.260642 -19.260642 0.016877412 0.013300069 0.018205141 0.019127026 -19.260642 0 1720265 -19.260642 -19.260642 -0.00019344816 -0.00026881378 -0.00010553137 -0.00020599931 -19.260642 0 Loop time of 1.60891 on 1 procs for 279 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2606105339 -19.2606421951 -19.2606421951 Force two-norm initial, final = 0.0312869 1.827e-06 Force max component initial, final = 0.0288811 1.13045e-06 Final line search alpha, max atom move = 1 1.13045e-06 Iterations, force evaluations = 279 557 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5504 | 1.5504 | 1.5504 | 0.0 | 96.36 Neigh | 0.007966 | 0.007966 | 0.007966 | 0.0 | 0.50 Comm | 0.013531 | 0.013531 | 0.013531 | 0.0 | 0.84 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.02 Other | | 0.03665 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44426 ave 44426 max 44426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44426 Ave neighs/atom = 382.983 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720265 -19.260363 -19.260363 0.55560507 -0.15072364 0.59292831 1.2246105 -19.260363 0 1720300 -19.260364 -19.260364 0.072697857 0.10621395 0.086871993 0.025007628 -19.260364 0 1720400 -19.260364 -19.260364 -0.023569324 -0.017766917 -0.01199466 -0.040946394 -19.260364 0 1720500 -19.260364 -19.260364 -0.00069979512 8.9595601e-05 -0.0010431688 -0.0011458122 -19.260364 0 1720600 -19.260364 -19.260364 -0.0001989646 -8.7698859e-05 -0.0010499371 0.00054074219 -19.260364 0 1720700 -19.260364 -19.260364 2.7404449e-05 2.1786265e-05 0.00013092786 -7.0500784e-05 -19.260364 0 1720800 -19.260364 -19.260364 -1.7309849e-05 -4.7007833e-06 -2.4294277e-05 -2.2934487e-05 -19.260364 0 1720900 -19.260364 -19.260364 6.4393205e-06 -1.6385012e-05 -1.6135771e-05 5.1838744e-05 -19.260364 0 1720952 -19.260364 -19.260364 5.0356368e-06 -4.3917737e-05 5.1787682e-05 7.2369652e-06 -19.260364 0 Loop time of 4.004 on 1 procs for 687 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.260363228 -19.2603640861 -19.2603640861 Force two-norm initial, final = 0.00582048 2.88535e-07 Force max component initial, final = 0.0051498 2.17783e-07 Final line search alpha, max atom move = 1 2.17783e-07 Iterations, force evaluations = 687 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8709 | 3.8709 | 3.8709 | 0.0 | 96.68 Neigh | 0.0016181 | 0.0016181 | 0.0016181 | 0.0 | 0.04 Comm | 0.035268 | 0.035268 | 0.035268 | 0.0 | 0.88 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.0010896 | 0.0010896 | 0.0010896 | 0.0 | 0.03 Other | | 0.09495 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44098 ave 44098 max 44098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44098 Ave neighs/atom = 380.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720952 -19.261763 -19.261763 -1.8862412 0.73902833 -1.4705998 -4.9271521 -19.261763 0 1721000 -19.261778 -19.261778 -0.012444331 -0.032963648 -0.028085616 0.02371627 -19.261778 0 1721100 -19.261778 -19.261778 -0.0021786918 -0.0013282053 -0.0097693623 0.0045614922 -19.261778 0 1721200 -19.261778 -19.261778 0.0013714967 0.0010181166 0.0077589437 -0.0046625701 -19.261778 0 1721300 -19.261778 -19.261778 -0.00019300269 -0.00013841179 -0.00053520481 9.4608522e-05 -19.261778 0 1721400 -19.261778 -19.261778 3.5654204e-06 8.4165651e-06 5.5972192e-06 -3.3175232e-06 -19.261778 0 1721472 -19.261778 -19.261778 -5.9877624e-07 -3.9021439e-06 -1.3993124e-07 2.2457464e-06 -19.261778 0 Loop time of 2.91898 on 1 procs for 520 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2617625039 -19.2617782329 -19.2617782329 Force two-norm initial, final = 0.022164 1.97659e-08 Force max component initial, final = 0.0207203 1.64087e-08 Final line search alpha, max atom move = 1 1.64087e-08 Iterations, force evaluations = 520 1037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8211 | 2.8211 | 2.8211 | 0.0 | 96.65 Neigh | 0.00489 | 0.00489 | 0.00489 | 0.0 | 0.17 Comm | 0.024666 | 0.024666 | 0.024666 | 0.0 | 0.85 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.02 Other | | 0.06758 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44090 ave 44090 max 44090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44090 Ave neighs/atom = 380.086 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1721472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721472 -19.264796 -19.264796 -3.5259589 2.5763406 -3.0225296 -10.131688 -19.264796 0 1721500 -19.264859 -19.264859 -0.33634409 0.15316053 -0.51483568 -0.64735711 -19.264859 0 1721600 -19.264866 -19.264866 -0.057570449 -0.082859665 -0.086352918 -0.0034987639 -19.264866 0 1721700 -19.264867 -19.264867 -0.0018810387 -0.049663138 -0.0039596154 0.047979637 -19.264867 0 1721800 -19.264868 -19.264868 -0.023738914 0.027242533 -0.07518444 -0.023274835 -19.264868 0 1721900 -19.264868 -19.264868 -0.00047347391 -0.0014379361 -0.00051619608 0.00053371046 -19.264868 0 1722000 -19.264868 -19.264868 -0.0015299699 -0.0082289154 0.0031190667 0.00051993903 -19.264868 0 1722100 -19.264868 -19.264868 -0.00020523016 0.00029432697 -0.00098528105 7.526361e-05 -19.264868 0 1722183 -19.264868 -19.264868 6.2930561e-07 1.5596798e-05 -4.4435463e-06 -9.2653345e-06 -19.264868 0 Loop time of 4.09997 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2647957574 -19.2648677026 -19.2648677026 Force two-norm initial, final = 0.0464623 8.472e-07 Force max component initial, final = 0.0426046 1.44322e-07 Final line search alpha, max atom move = 0.5 7.21612e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.956 | 3.956 | 3.956 | 0.0 | 96.49 Neigh | 0.013407 | 0.013407 | 0.013407 | 0.0 | 0.33 Comm | 0.035001 | 0.035001 | 0.035001 | 0.0 | 0.85 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.00 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.02 Other | | 0.09442 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43938 ave 43938 max 43938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43938 Ave neighs/atom = 378.776 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722183 -19.269367 -19.269367 -5.4706839 3.3843142 -4.6454575 -15.150908 -19.269367 0 1722200 -19.269507 -19.269507 -3.2870537 -3.4295651 1.3105767 -7.7421728 -19.269507 0 1722300 -19.26953 -19.26953 0.13379506 0.16730978 0.1274818 0.1065936 -19.26953 0 1722400 -19.26953 -19.26953 -0.01879218 -0.053036518 -0.0045413458 0.0012013245 -19.26953 0 1722500 -19.26953 -19.26953 -0.011862067 -0.065474193 0.039608501 -0.0097205102 -19.26953 0 1722600 -19.26953 -19.26953 -0.0017336408 -0.00035926068 -0.0028631019 -0.0019785598 -19.26953 0 1722684 -19.26953 -19.26953 0.00028035429 -0.0031870916 0.0032442046 0.00078394993 -19.26953 0 Loop time of 2.90564 on 1 procs for 501 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2693669156 -19.2695304691 -19.2695304691 Force two-norm initial, final = 0.0691889 2.05737e-05 Force max component initial, final = 0.0637037 1.36386e-05 Final line search alpha, max atom move = 1 1.36386e-05 Iterations, force evaluations = 501 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7873 | 2.7873 | 2.7873 | 0.0 | 95.93 Neigh | 0.023301 | 0.023301 | 0.023301 | 0.0 | 0.80 Comm | 0.026558 | 0.026558 | 0.026558 | 0.0 | 0.91 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.03 Other | | 0.06749 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43786 ave 43786 max 43786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43786 Ave neighs/atom = 377.466 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722684 -19.275291 -19.275291 -7.0837704 4.4933068 -6.2963368 -19.448281 -19.275291 0 1722700 -19.275515 -19.275515 -0.69778067 -1.9522266 -1.3813342 1.2402188 -19.275515 0 1722800 -19.275541 -19.275541 -0.55121198 -0.80006576 -0.32824194 -0.52532823 -19.275541 0 1722900 -19.275552 -19.275552 -0.81956464 -1.0676934 -1.1802363 -0.21076425 -19.275552 0 1723000 -19.275563 -19.275563 0.01043587 0.013502461 0.056122853 -0.038317704 -19.275563 0 1723100 -19.275563 -19.275563 0.012775257 0.036706788 0.022207792 -0.020588809 -19.275563 0 1723200 -19.275563 -19.275563 -0.0044138544 -0.022012777 -0.01160791 0.020379124 -19.275563 0 1723300 -19.275563 -19.275563 -5.5722925e-05 0.017434767 0.010454172 -0.028056108 -19.275563 0 1723400 -19.275563 -19.275563 -0.00048749515 0.00091006587 0.0011818319 -0.0035543833 -19.275563 0 1723449 -19.275563 -19.275563 0.00079486377 -0.00067143545 0.00018048423 0.0028755425 -19.275563 0 Loop time of 4.43697 on 1 procs for 765 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2752906804 -19.2755632484 -19.2755632484 Force two-norm initial, final = 0.0893309 1.30794e-05 Force max component initial, final = 0.0817582 1.20888e-05 Final line search alpha, max atom move = 1 1.20888e-05 Iterations, force evaluations = 765 1527 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2633 | 4.2633 | 4.2633 | 0.0 | 96.09 Neigh | 0.030671 | 0.030671 | 0.030671 | 0.0 | 0.69 Comm | 0.0395 | 0.0395 | 0.0395 | 0.0 | 0.89 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.0010936 | 0.0010936 | 0.0010936 | 0.0 | 0.02 Other | | 0.1022 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43834 ave 43834 max 43834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43834 Ave neighs/atom = 377.879 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723449 -19.282222 -19.282222 -7.9965741 5.8931142 -7.768721 -22.114115 -19.282222 0 1723500 -19.282568 -19.282568 -0.77948211 -0.54998026 -1.0963964 -0.6920697 -19.282568 0 1723600 -19.282586 -19.282586 -0.001894861 -0.036701509 -0.13284485 0.16386177 -19.282586 0 1723700 -19.282586 -19.282586 0.055806287 0.019908104 0.068979157 0.078531599 -19.282586 0 1723800 -19.282586 -19.282586 -0.011853115 -0.0078168643 -0.010563422 -0.017179059 -19.282586 0 1723900 -19.282586 -19.282586 0.00054825529 -0.0069327545 0.00097255227 0.0076049681 -19.282586 0 1724000 -19.282586 -19.282586 -0.00052749492 -0.0017921913 -0.00054836562 0.00075807217 -19.282586 0 1724100 -19.282586 -19.282586 -0.0004106631 -7.3721389e-05 0.00012576591 -0.0012840338 -19.282586 0 1724200 -19.282586 -19.282586 -1.2578519e-05 -2.6406383e-06 -2.9294391e-05 -5.8005276e-06 -19.282586 0 1724300 -19.282586 -19.282586 2.6298265e-07 1.0395461e-06 -7.0292111e-06 6.778613e-06 -19.282586 0 1724400 -19.282586 -19.282586 3.8078072e-08 -4.4895015e-06 6.1888317e-07 3.9848526e-06 -19.282586 0 1724497 -19.282586 -19.282586 2.460922e-09 -1.2059349e-07 8.4614504e-08 4.336175e-08 -19.282586 0 Loop time of 5.91889 on 1 procs for 1048 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2822220043 -19.2825863632 -19.2825863632 Force two-norm initial, final = 0.103125 6.58821e-10 Force max component initial, final = 0.0929443 5.06659e-10 Final line search alpha, max atom move = 1 5.06659e-10 Iterations, force evaluations = 1048 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6974 | 5.6974 | 5.6974 | 0.0 | 96.26 Neigh | 0.029178 | 0.029178 | 0.029178 | 0.0 | 0.49 Comm | 0.0524 | 0.0524 | 0.0524 | 0.0 | 0.89 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.00 Modify | 0.0014555 | 0.0014555 | 0.0014555 | 0.0 | 0.02 Other | | 0.1382 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43576 ave 43576 max 43576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43576 Ave neighs/atom = 375.655 Neighbor list builds = 35 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724497 -19.289526 -19.289526 -8.2887867 7.0659374 -9.0950827 -22.837215 -19.289526 0 1724500 -19.289553 -19.289553 1.7209238 -5.0748819 4.3789203 5.8587331 -19.289553 0 1724600 -19.28992 -19.28992 0.29484418 0.41197187 -0.17843578 0.65099643 -19.28992 0 1724700 -19.289924 -19.289924 0.024043323 0.027959226 0.016685071 0.027485673 -19.289924 0 1724800 -19.289924 -19.289924 -0.026383032 -0.028396611 -0.06390374 0.013151254 -19.289924 0 1724900 -19.289924 -19.289924 0.0069870214 -0.022528371 0.015930994 0.027558441 -19.289924 0 1725000 -19.289924 -19.289924 0.00036728452 -0.00063882345 0.0032431356 -0.0015024586 -19.289924 0 1725100 -19.289924 -19.289924 0.00073148963 -0.00065803951 0.0032100231 -0.00035751474 -19.289924 0 1725200 -19.289924 -19.289924 0.00039771437 -0.00035928628 0.00072440712 0.00082802228 -19.289924 0 1725300 -19.289924 -19.289924 -0.00015500851 0.00028582882 -0.00040268106 -0.00034817329 -19.289924 0 1725400 -19.289924 -19.289924 9.0310344e-05 3.6320616e-05 0.00010594139 0.00012866903 -19.289924 0 1725500 -19.289924 -19.289924 -0.00014281158 -0.00028276691 -4.0419399e-05 -0.00010524844 -19.289924 0 1725553 -19.289924 -19.289924 1.0773732e-06 1.6386477e-06 -2.0456662e-05 2.2050134e-05 -19.289924 0 Loop time of 6.04033 on 1 procs for 1056 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2895263624 -19.289924455 -19.289924455 Force two-norm initial, final = 0.109054 1.50303e-07 Force max component initial, final = 0.0959591 9.26573e-08 Final line search alpha, max atom move = 0.5 4.63287e-08 Iterations, force evaluations = 1056 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8171 | 5.8171 | 5.8171 | 0.0 | 96.30 Neigh | 0.025604 | 0.025604 | 0.025604 | 0.0 | 0.42 Comm | 0.053749 | 0.053749 | 0.053749 | 0.0 | 0.89 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.01 Modify | 0.0015709 | 0.0015709 | 0.0015709 | 0.0 | 0.03 Other | | 0.142 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43576 ave 43576 max 43576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43576 Ave neighs/atom = 375.655 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725553 -19.296139 -19.296139 -7.4527154 8.5370784 -10.24535 -20.649874 -19.296139 0 1725600 -19.296437 -19.296437 -3.3791907 -5.0960548 -0.34433141 -4.6971859 -19.296437 0 1725700 -19.296458 -19.296458 0.19119579 0.23609741 0.25519234 0.082297622 -19.296458 0 1725800 -19.296459 -19.296459 -0.07524365 -0.17779602 -0.029789968 -0.018144959 -19.296459 0 1725900 -19.29646 -19.29646 0.019428218 -0.034369999 0.094275926 -0.0016212731 -19.29646 0 1726000 -19.29646 -19.29646 -0.029676956 -0.038802738 -0.036492374 -0.013735757 -19.29646 0 1726100 -19.29646 -19.29646 -0.00011175901 2.7364407e-05 -0.00012661431 -0.00023602711 -19.29646 0 1726200 -19.29646 -19.29646 6.5642886e-06 6.1312055e-06 9.2941885e-06 4.2674719e-06 -19.29646 0 1726264 -19.29646 -19.29646 -1.4550213e-09 5.02071e-07 -4.8061977e-08 -4.5837408e-07 -19.29646 0 Loop time of 4.085 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2961393462 -19.2964602151 -19.2964602151 Force two-norm initial, final = 0.104587 8.85518e-09 Force max component initial, final = 0.0867458 2.10818e-09 Final line search alpha, max atom move = 0.5 1.05409e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9173 | 3.9173 | 3.9173 | 0.0 | 95.89 Neigh | 0.031666 | 0.031666 | 0.031666 | 0.0 | 0.78 Comm | 0.038254 | 0.038254 | 0.038254 | 0.0 | 0.94 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.0011706 | 0.0011706 | 0.0011706 | 0.0 | 0.03 Other | | 0.09645 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43624 ave 43624 max 43624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43624 Ave neighs/atom = 376.069 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726264 -19.300489 -19.300489 -4.6977167 9.8263681 -10.7677 -13.151818 -19.300489 0 1726300 -19.300618 -19.300618 -0.17255727 0.61058443 -0.948993 -0.17926323 -19.300618 0 1726400 -19.300628 -19.300628 0.071696029 -0.067574497 0.15675178 0.1259108 -19.300628 0 1726500 -19.300628 -19.300628 -0.13017169 -0.21035357 0.0027708119 -0.18293231 -19.300628 0 1726600 -19.300628 -19.300628 -0.015963791 -0.070163212 0.068662461 -0.04639062 -19.300628 0 1726700 -19.300629 -19.300629 -0.010410814 -0.029324846 0.080927171 -0.082834766 -19.300629 0 1726800 -19.300629 -19.300629 -0.00068628296 0.0050459707 -0.0041766441 -0.0029281755 -19.300629 0 1726900 -19.300629 -19.300629 -0.00011542377 -0.00048296411 7.3312929e-05 6.337987e-05 -19.300629 0 1726970 -19.300629 -19.300629 2.1634907e-07 -7.6231612e-06 8.4605297e-06 -1.883213e-07 -19.300629 0 Loop time of 4.04231 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3004890241 -19.3006286286 -19.3006286286 Force two-norm initial, final = 0.0831648 9.8197e-08 Force max component initial, final = 0.0552358 3.55352e-08 Final line search alpha, max atom move = 0.5 1.77676e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8979 | 3.8979 | 3.8979 | 0.0 | 96.43 Neigh | 0.013955 | 0.013955 | 0.013955 | 0.0 | 0.35 Comm | 0.035097 | 0.035097 | 0.035097 | 0.0 | 0.87 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.02 Other | | 0.09426 | | | 2.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43656 ave 43656 max 43656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43656 Ave neighs/atom = 376.345 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726970 -19.300725 -19.300725 0.0046507017 10.919119 -10.363069 -0.5420981 -19.300725 0 1727000 -19.300735 -19.300735 0.0021772799 0.023530696 0.0090374692 -0.026036325 -19.300735 0 1727100 -19.300735 -19.300735 0.00022587692 -0.0016268102 0.0035013347 -0.0011968938 -19.300735 0 1727200 -19.300735 -19.300735 0.00013612411 5.2372856e-05 0.00028187152 7.4127938e-05 -19.300735 0 1727300 -19.300735 -19.300735 -2.4316966e-07 -2.4084487e-06 8.1827905e-07 8.6066066e-07 -19.300735 0 1727354 -19.300735 -19.300735 -1.5634788e-09 2.8516885e-09 -1.810816e-08 1.0566035e-08 -19.300735 0 Loop time of 2.19909 on 1 procs for 384 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.300724961 -19.3007352598 -19.3007352598 Force two-norm initial, final = 0.0632584 7.06861e-09 Force max component initial, final = 0.0458526 1.41422e-09 Final line search alpha, max atom move = 0.5 7.0711e-10 Iterations, force evaluations = 384 765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.127 | 2.127 | 2.127 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019257 | 0.019257 | 0.019257 | 0.0 | 0.88 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.03 Other | | 0.05206 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43624 ave 43624 max 43624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43624 Ave neighs/atom = 376.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727354 -19.295484 -19.295484 6.3308181 11.030707 -9.0180823 16.979829 -19.295484 0 1727400 -19.295674 -19.295674 -0.15833753 -0.14962619 -0.52145047 0.19606408 -19.295674 0 1727500 -19.295684 -19.295684 0.018850503 0.0073778968 0.034598245 0.014575366 -19.295684 0 1727600 -19.295684 -19.295684 0.016926986 0.026894739 0.005511559 0.018374661 -19.295684 0 1727700 -19.295684 -19.295684 0.043329125 0.072145967 0.064725002 -0.0068835952 -19.295684 0 1727800 -19.295684 -19.295684 0.00046406444 0.0010340091 -0.0028151122 0.0031732964 -19.295684 0 1727900 -19.295684 -19.295684 0.00073252379 -0.00038553255 -9.522628e-05 0.0026783302 -19.295684 0 1728000 -19.295684 -19.295684 2.4512053e-05 -5.7092642e-06 -1.1112366e-05 9.035779e-05 -19.295684 0 1728065 -19.295684 -19.295684 -2.8840561e-08 1.8789454e-06 -1.5223464e-06 -4.4312065e-07 -19.295684 0 Loop time of 4.0754 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2954840898 -19.2956844261 -19.2956844261 Force two-norm initial, final = 0.0940902 2.21471e-08 Force max component initial, final = 0.0713032 7.89043e-09 Final line search alpha, max atom move = 0.5 3.94521e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9258 | 3.9258 | 3.9258 | 0.0 | 96.33 Neigh | 0.017612 | 0.017612 | 0.017612 | 0.0 | 0.43 Comm | 0.035722 | 0.035722 | 0.035722 | 0.0 | 0.88 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.00 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.03 Other | | 0.09504 | | | 2.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43640 ave 43640 max 43640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43640 Ave neighs/atom = 376.207 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728065 -19.284891 -19.284891 12.620486 9.9139136 -6.9647139 34.912258 -19.284891 0 1728100 -19.285618 -19.285618 -0.32162852 -0.2163077 -0.61090607 -0.1376718 -19.285618 0 1728200 -19.285688 -19.285688 -0.10205224 -0.38020934 0.075152553 -0.0010999374 -19.285688 0 1728300 -19.285689 -19.285689 -0.057385579 -0.12058727 -0.018643295 -0.032926173 -19.285689 0 1728400 -19.285689 -19.285689 -0.0083056723 -0.077303602 0.075128149 -0.022741564 -19.285689 0 1728500 -19.285689 -19.285689 -0.0020388151 -0.0024350006 -0.0003763372 -0.0033051074 -19.285689 0 1728600 -19.285689 -19.285689 -0.0025052469 0.00078525918 -0.0007567144 -0.0075442855 -19.285689 0 1728691 -19.285689 -19.285689 0.0019174495 0.0017663244 0.00035108702 0.0036349371 -19.285689 0 Loop time of 3.67156 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.284891279 -19.2856887809 -19.2856887809 Force two-norm initial, final = 0.157843 1.71857e-05 Force max component initial, final = 0.146632 1.52654e-05 Final line search alpha, max atom move = 1 1.52654e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5087 | 3.5087 | 3.5087 | 0.0 | 95.56 Neigh | 0.041562 | 0.041562 | 0.041562 | 0.0 | 1.13 Comm | 0.034394 | 0.034394 | 0.034394 | 0.0 | 0.94 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.00 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.03 Other | | 0.08581 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43616 ave 43616 max 43616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43616 Ave neighs/atom = 376 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728691 -19.270634 -19.270634 17.683265 7.8199363 -4.6769246 49.906783 -19.270634 0 1728700 -19.271699 -19.271699 0.65100965 1.9463112 4.6250515 -4.6183338 -19.271699 0 1728800 -19.272163 -19.272163 -0.13677166 0.14435187 -0.032881188 -0.52178567 -19.272163 0 1728900 -19.272167 -19.272167 -0.05510059 -0.07982658 -0.062669413 -0.022805776 -19.272167 0 1729000 -19.272167 -19.272167 0.0066008414 0.037480403 0.020437342 -0.03811522 -19.272167 0 1729100 -19.272167 -19.272167 0.019536717 0.019388361 0.019754504 0.019467286 -19.272167 0 1729200 -19.272167 -19.272167 -0.0040428027 -0.0022863846 -0.0086527419 -0.0011892816 -19.272167 0 1729300 -19.272167 -19.272167 0.0073283069 0.011163144 0.0045256205 0.0062961565 -19.272167 0 1729347 -19.272167 -19.272167 0.0016623232 0.0018752677 0.0027380612 0.00037364053 -19.272167 0 Loop time of 3.87609 on 1 procs for 656 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2706339963 -19.2721672257 -19.2721672257 Force two-norm initial, final = 0.216977 1.73813e-05 Force max component initial, final = 0.20968 1.151e-05 Final line search alpha, max atom move = 1 1.151e-05 Iterations, force evaluations = 656 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6972 | 3.6972 | 3.6972 | 0.0 | 95.39 Neigh | 0.049088 | 0.049088 | 0.049088 | 0.0 | 1.27 Comm | 0.037157 | 0.037157 | 0.037157 | 0.0 | 0.96 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.00 Modify | 0.0010993 | 0.0010993 | 0.0010993 | 0.0 | 0.03 Other | | 0.09134 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43554 ave 43554 max 43554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43554 Ave neighs/atom = 375.466 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1729347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729347 -19.254946 -19.254946 20.452332 5.193642 -2.7621431 58.925497 -19.254946 0 1729400 -19.256858 -19.256858 1.2283224 0.49562496 2.8207389 0.36860339 -19.256858 0 1729500 -19.256968 -19.256968 -0.067296573 -0.085150727 -0.12795294 0.01121395 -19.256968 0 1729600 -19.25697 -19.25697 0.18689997 0.10830396 0.19141996 0.26097599 -19.25697 0 1729700 -19.256971 -19.256971 0.014626781 -0.037038874 0.07743872 0.003480498 -19.256971 0 1729800 -19.256971 -19.256971 -0.00065803855 0.0027913887 0.0022750256 -0.00704053 -19.256971 0 1729900 -19.256971 -19.256971 0.00068775784 0.0023613349 0.00073342464 -0.001031486 -19.256971 0 1730000 -19.256971 -19.256971 0.00050428585 0.00021548923 0.0011062713 0.00019109701 -19.256971 0 1730068 -19.256971 -19.256971 2.5003601e-08 -1.4437335e-05 1.1934623e-05 2.5777233e-06 -19.256971 0 Loop time of 4.17374 on 1 procs for 721 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2549457667 -19.2569709022 -19.2569709022 Force two-norm initial, final = 0.253346 7.37531e-07 Force max component initial, final = 0.247691 1.73708e-07 Final line search alpha, max atom move = 0.5 8.6854e-08 Iterations, force evaluations = 721 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.979 | 3.979 | 3.979 | 0.0 | 95.33 Neigh | 0.057839 | 0.057839 | 0.057839 | 0.0 | 1.39 Comm | 0.039119 | 0.039119 | 0.039119 | 0.0 | 0.94 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 0.03 Other | | 0.09644 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730068 -19.239476 -19.239476 20.914682 2.4502349 -1.4057399 61.699551 -19.239476 0 1730100 -19.241409 -19.241409 -1.3907951 -1.713094 -0.70308731 -1.7562041 -19.241409 0 1730200 -19.241616 -19.241616 0.077969176 1.0572709 -1.4125581 0.58919475 -19.241616 0 1730300 -19.241629 -19.241629 -0.018825705 -0.030438753 0.016279488 -0.04231785 -19.241629 0 1730400 -19.241629 -19.241629 -0.014545814 -0.010333541 -0.039594114 0.0062902136 -19.241629 0 1730500 -19.241629 -19.241629 0.0024082671 0.0044335106 0.002477443 0.00031384767 -19.241629 0 1730600 -19.241629 -19.241629 0.0013479739 0.0019031061 0.00055301695 0.0015877986 -19.241629 0 1730657 -19.241629 -19.241629 -0.00033526906 0.00011935691 -0.00051362127 -0.00061154281 -19.241629 0 Loop time of 3.52884 on 1 procs for 589 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2394761978 -19.2416285953 -19.2416285953 Force two-norm initial, final = 0.264275 3.42241e-06 Force max component initial, final = 0.259499 2.57186e-06 Final line search alpha, max atom move = 1 2.57186e-06 Iterations, force evaluations = 589 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3462 | 3.3462 | 3.3462 | 0.0 | 94.82 Neigh | 0.065827 | 0.065827 | 0.065827 | 0.0 | 1.87 Comm | 0.034131 | 0.034131 | 0.034131 | 0.0 | 0.97 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.02 Other | | 0.0817 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730657 -19.225165 -19.225165 19.938951 0.19904738 -0.45396263 60.071767 -19.225165 0 1730700 -19.227034 -19.227034 -1.5932414 -3.5750849 -2.3268875 1.1222482 -19.227034 0 1730800 -19.22716 -19.22716 0.19822844 0.088160968 0.46164602 0.044878329 -19.22716 0 1730900 -19.227161 -19.227161 -0.19616578 -0.31173267 -0.18680533 -0.089959325 -19.227161 0 1731000 -19.227161 -19.227161 -0.01717916 0.080772222 -0.12379442 -0.0085152832 -19.227161 0 1731100 -19.227161 -19.227161 -0.00039475025 -0.00011726396 -0.0034444214 0.0023774346 -19.227161 0 1731200 -19.227161 -19.227161 -0.00016316618 -0.00022961709 0.00088499989 -0.0011448813 -19.227161 0 1731300 -19.227161 -19.227161 -2.517005e-06 -2.6682824e-06 -8.9973538e-06 4.1146212e-06 -19.227161 0 1731362 -19.227161 -19.227161 2.115002e-07 7.9790937e-07 -9.9380177e-08 -6.4028589e-08 -19.227161 0 Loop time of 4.12565 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.225165109 -19.2271608876 -19.2271608876 Force two-norm initial, final = 0.257046 4.41765e-09 Force max component initial, final = 0.252806 3.36032e-09 Final line search alpha, max atom move = 0.5 1.68016e-09 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9201 | 3.9201 | 3.9201 | 0.0 | 95.02 Neigh | 0.066205 | 0.066205 | 0.066205 | 0.0 | 1.60 Comm | 0.040981 | 0.040981 | 0.040981 | 0.0 | 0.99 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.0011487 | 0.0011487 | 0.0011487 | 0.0 | 0.03 Other | | 0.09699 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731362 -19.212401 -19.212401 18.081934 -1.0161659 -0.063042967 55.32501 -19.212401 0 1731400 -19.213951 -19.213951 -3.1550536 2.3248749 -6.2578614 -5.5321742 -19.213951 0 1731500 -19.214085 -19.214085 0.57220535 0.65160761 0.33716464 0.7278438 -19.214085 0 1731600 -19.214089 -19.214089 -0.3581558 -0.39881248 -0.25974856 -0.41590636 -19.214089 0 1731700 -19.21409 -19.21409 -0.19340794 -0.21817079 -0.13159803 -0.23045499 -19.21409 0 1731800 -19.214091 -19.214091 -0.041641992 -0.054341801 0.022700355 -0.093284531 -19.214091 0 1731900 -19.214091 -19.214091 -0.036029388 0.042722043 -0.12438772 -0.026422489 -19.214091 0 1732000 -19.214091 -19.214091 -0.0020081153 0.011196793 0.0039141191 -0.021135258 -19.214091 0 1732100 -19.214091 -19.214091 -0.0550332 -0.063259323 -0.014558078 -0.0872822 -19.214091 0 1732200 -19.214091 -19.214091 -6.8806473e-05 -6.8325388e-05 0.00014141224 -0.00027950628 -19.214091 0 1732300 -19.214091 -19.214091 -5.181119e-06 1.741902e-05 -4.8321612e-05 1.5359235e-05 -19.214091 0 1732388 -19.214091 -19.214091 2.1753852e-06 4.184217e-06 -6.3137708e-07 2.9733156e-06 -19.214091 0 Loop time of 5.94603 on 1 procs for 1026 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2124011925 -19.2140911676 -19.2140911676 Force two-norm initial, final = 0.236809 2.61967e-08 Force max component initial, final = 0.232969 1.76312e-08 Final line search alpha, max atom move = 0.5 8.81559e-09 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6959 | 5.6959 | 5.6959 | 0.0 | 95.79 Neigh | 0.052433 | 0.052433 | 0.052433 | 0.0 | 0.88 Comm | 0.055671 | 0.055671 | 0.055671 | 0.0 | 0.94 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.0014787 | 0.0014787 | 0.0014787 | 0.0 | 0.02 Other | | 0.1403 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732388 -19.201321 -19.201321 16.01186 -1.5897146 0.15656797 49.468727 -19.201321 0 1732400 -19.202393 -19.202393 -11.636991 -11.090993 -12.448807 -11.371173 -19.202393 0 1732500 -19.202624 -19.202624 -0.22965446 -0.62571382 -0.11263359 0.04938403 -19.202624 0 1732600 -19.202662 -19.202662 0.061195476 0.38789393 -0.039321216 -0.16498628 -19.202662 0 1732700 -19.202665 -19.202665 -0.012041773 0.10305655 -0.019081739 -0.12010013 -19.202665 0 1732800 -19.202666 -19.202666 0.0024343361 5.2463445e-05 0.010285745 -0.0030351997 -19.202666 0 1732900 -19.202666 -19.202666 -0.0068802396 -5.6166284e-05 -0.022755561 0.0021710089 -19.202666 0 1733000 -19.202666 -19.202666 0.0046391377 -0.0045125521 0.0073853056 0.01104466 -19.202666 0 1733100 -19.202666 -19.202666 -0.00056591162 -0.0013797817 -2.8972694e-05 -0.00028898043 -19.202666 0 1733200 -19.202666 -19.202666 0.0021302015 0.0035479294 0.0022423375 0.00060033745 -19.202666 0 1733300 -19.202666 -19.202666 -0.00037059748 -0.0010754894 -0.00021664906 0.00018034598 -19.202666 0 1733332 -19.202666 -19.202666 8.1196361e-05 0.00011827592 0.00019610727 -7.0794106e-05 -19.202666 0 Loop time of 5.52275 on 1 procs for 944 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2013214325 -19.2026662257 -19.2026662257 Force two-norm initial, final = 0.211814 1.05743e-06 Force max component initial, final = 0.208429 8.26655e-07 Final line search alpha, max atom move = 1 8.26655e-07 Iterations, force evaluations = 944 1885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.278 | 5.278 | 5.278 | 0.0 | 95.57 Neigh | 0.059814 | 0.059814 | 0.059814 | 0.0 | 1.08 Comm | 0.052676 | 0.052676 | 0.052676 | 0.0 | 0.95 Output | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.01 Modify | 0.001441 | 0.001441 | 0.001441 | 0.0 | 0.03 Other | | 0.1304 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733332 -19.191918 -19.191918 13.530049 -2.2703752 0.30717 42.553351 -19.191918 0 1733400 -19.192884 -19.192884 -0.3925947 1.8156682 -2.5572322 -0.43622014 -19.192884 0 1733500 -19.192924 -19.192924 0.015152542 0.025281042 0.011536432 0.0086401531 -19.192924 0 1733600 -19.192924 -19.192924 0.0076789419 0.064250428 0.017901907 -0.059115509 -19.192924 0 1733700 -19.192924 -19.192924 0.0033542315 0.0044061713 0.0045868327 0.0010696905 -19.192924 0 1733800 -19.192924 -19.192924 -0.011062082 -0.014833076 -0.014601763 -0.0037514061 -19.192924 0 1733900 -19.192924 -19.192924 6.2601962e-05 -0.00059929418 0.0015010954 -0.00071399536 -19.192924 0 1733980 -19.192924 -19.192924 3.7077996e-05 0.00054231106 -0.00046373549 3.2658425e-05 -19.192924 0 Loop time of 3.83706 on 1 procs for 648 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.191917568 -19.1929237607 -19.1929237607 Force two-norm initial, final = 0.18241 3.226e-06 Force max component initial, final = 0.179386 2.28733e-06 Final line search alpha, max atom move = 1 2.28733e-06 Iterations, force evaluations = 648 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6596 | 3.6596 | 3.6596 | 0.0 | 95.37 Neigh | 0.048838 | 0.048838 | 0.048838 | 0.0 | 1.27 Comm | 0.036854 | 0.036854 | 0.036854 | 0.0 | 0.96 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.03 Other | | 0.0906 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733980 -19.184107 -19.184107 11.08141 -2.5191877 0.17743721 35.58598 -19.184107 0 1734000 -19.18471 -19.18471 -0.71327196 -3.4582183 0.94910718 0.36929522 -19.18471 0 1734100 -19.184817 -19.184817 -0.034233442 -0.054215441 -0.29151227 0.24302739 -19.184817 0 1734200 -19.184819 -19.184819 -0.0041806176 -0.025051842 -0.034817112 0.047327102 -19.184819 0 1734300 -19.184819 -19.184819 0.0049399596 0.0038318338 0.0062109066 0.0047771384 -19.184819 0 1734400 -19.184819 -19.184819 -0.012992883 -0.0099698821 -0.022609763 -0.0063990046 -19.184819 0 1734500 -19.184819 -19.184819 0.0054370931 0.0044348019 0.013105314 -0.0012288365 -19.184819 0 1734600 -19.184819 -19.184819 -0.0017733762 -0.0012328057 -0.0073446929 0.0032573701 -19.184819 0 1734700 -19.184819 -19.184819 0.0020995465 0.0018806854 0.0023955142 0.0020224398 -19.184819 0 1734800 -19.184819 -19.184819 -0.0023700272 -0.0032578269 0.00041356711 -0.0042658217 -19.184819 0 1734900 -19.184819 -19.184819 0.00028679774 0.00023409898 0.00040148779 0.00022480645 -19.184819 0 1735000 -19.184819 -19.184819 -1.8240733e-06 -2.5278391e-06 -9.8922926e-07 -1.9551516e-06 -19.184819 0 1735017 -19.184819 -19.184819 1.2104821e-05 8.5387255e-06 1.4371943e-05 1.3403796e-05 -19.184819 0 Loop time of 5.99911 on 1 procs for 1037 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1841066582 -19.1848190663 -19.1848190663 Force two-norm initial, final = 0.152728 9.06052e-08 Force max component initial, final = 0.150084 6.06352e-08 Final line search alpha, max atom move = 1 6.06352e-08 Iterations, force evaluations = 1037 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.763 | 5.763 | 5.763 | 0.0 | 96.06 Neigh | 0.038283 | 0.038283 | 0.038283 | 0.0 | 0.64 Comm | 0.054803 | 0.054803 | 0.054803 | 0.0 | 0.91 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.0016699 | 0.0016699 | 0.0016699 | 0.0 | 0.03 Other | | 0.141 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735017 -19.177817 -19.177817 8.9802095 -2.1374218 0.22189668 28.856153 -19.177817 0 1735100 -19.178286 -19.178286 -0.061914925 -0.1420875 0.012267567 -0.055924844 -19.178286 0 1735200 -19.17829 -19.17829 0.024218477 0.0012066614 0.048029019 0.02341975 -19.17829 0 1735300 -19.17829 -19.17829 -0.0017153938 0.0011121039 -0.0081663149 0.0019080296 -19.17829 0 1735400 -19.17829 -19.17829 -0.0096795875 -0.0097291169 -0.015728558 -0.0035810878 -19.17829 0 1735500 -19.17829 -19.17829 0.0045927054 0.0080746316 0.0046086816 0.0010948029 -19.17829 0 1735600 -19.17829 -19.17829 -7.3369746e-05 -6.7849239e-05 -0.00015773683 5.4768322e-06 -19.17829 0 1735700 -19.17829 -19.17829 1.1935616e-06 3.068647e-06 9.1275021e-07 -4.0071248e-07 -19.17829 0 1735723 -19.17829 -19.17829 6.877577e-09 6.9177488e-09 5.3886146e-09 8.3263676e-09 -19.17829 0 Loop time of 4.0725 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1778172605 -19.1782904964 -19.1782904964 Force two-norm initial, final = 0.123887 1.59196e-09 Force max component initial, final = 0.121749 3.29512e-10 Final line search alpha, max atom move = 0.5 1.64756e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9138 | 3.9138 | 3.9138 | 0.0 | 96.10 Neigh | 0.026688 | 0.026688 | 0.026688 | 0.0 | 0.66 Comm | 0.036058 | 0.036058 | 0.036058 | 0.0 | 0.89 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.02 Other | | 0.09475 | | | 2.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735723 -19.172967 -19.172967 6.842463 -1.9693053 0.24144558 22.255249 -19.172967 0 1735800 -19.173245 -19.173245 0.42355717 0.35029057 0.58110964 0.33927129 -19.173245 0 1735900 -19.173251 -19.173251 0.032217423 -0.057010608 0.28503016 -0.13136728 -19.173251 0 1736000 -19.173252 -19.173252 0.10410898 0.16693216 -0.094713832 0.24010861 -19.173252 0 1736100 -19.173253 -19.173253 -0.0079446393 0.032507757 0.053670432 -0.11001211 -19.173253 0 1736200 -19.173253 -19.173253 0.039613643 0.040910771 0.026260819 0.051669339 -19.173253 0 1736300 -19.173253 -19.173253 6.9674275e-05 0.00021458715 0.0025894247 -0.002594989 -19.173253 0 1736400 -19.173253 -19.173253 -0.00022086549 -0.00010109735 -0.00039369135 -0.00016780776 -19.173253 0 1736500 -19.173253 -19.173253 9.1445164e-06 -1.3256444e-05 4.209593e-05 -1.4059367e-06 -19.173253 0 1736600 -19.173253 -19.173253 2.5619121e-06 8.3107535e-06 2.3422724e-06 -2.9672895e-06 -19.173253 0 1736700 -19.173253 -19.173253 2.5307731e-07 3.1318389e-07 -6.8494486e-08 5.1454251e-07 -19.173253 0 1736780 -19.173253 -19.173253 -3.5124443e-10 -9.1545219e-10 -9.4037432e-10 8.0209321e-10 -19.173253 0 Loop time of 6.08639 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1729667432 -19.1732533507 -19.1732533507 Force two-norm initial, final = 0.0956684 3.51217e-10 Force max component initial, final = 0.0939297 6.51031e-11 Final line search alpha, max atom move = 0.5 3.25515e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8592 | 5.8592 | 5.8592 | 0.0 | 96.27 Neigh | 0.02835 | 0.02835 | 0.02835 | 0.0 | 0.47 Comm | 0.054394 | 0.054394 | 0.054394 | 0.0 | 0.89 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.0016625 | 0.0016625 | 0.0016625 | 0.0 | 0.03 Other | | 0.1425 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1736780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736780 -19.169498 -19.169498 4.8447071 -1.4304555 0.18737671 15.7772 -19.169498 0 1736800 -19.169624 -19.169624 0.49956214 0.4551006 0.54192297 0.50166285 -19.169624 0 1736900 -19.169643 -19.169643 0.01382401 0.21373434 0.21190459 -0.3841669 -19.169643 0 1737000 -19.169644 -19.169644 -0.039479337 0.00696492 -0.20505333 0.079650401 -19.169644 0 1737100 -19.169644 -19.169644 -0.05771017 -0.090244871 0.1072926 -0.19017824 -19.169644 0 1737200 -19.169645 -19.169645 0.00086215084 -0.0030252168 0.0061363264 -0.00052465717 -19.169645 0 1737300 -19.169645 -19.169645 0.001526419 0.0023472167 0.0013108181 0.0009212221 -19.169645 0 1737400 -19.169645 -19.169645 0.00043519768 0.00029016138 0.00011425138 0.00090118027 -19.169645 0 1737500 -19.169645 -19.169645 -8.3524257e-05 -8.0004617e-05 -0.00025617324 8.5605086e-05 -19.169645 0 1737600 -19.169645 -19.169645 8.187797e-06 3.2510958e-05 2.1440713e-05 -2.938828e-05 -19.169645 0 1737641 -19.169645 -19.169645 1.3317224e-06 3.181232e-06 -9.9445291e-07 1.8083882e-06 -19.169645 0 Loop time of 4.98355 on 1 procs for 861 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1694978013 -19.169645157 -19.169645157 Force two-norm initial, final = 0.0678555 1.63899e-08 Force max component initial, final = 0.0666061 1.34328e-08 Final line search alpha, max atom move = 1 1.34328e-08 Iterations, force evaluations = 861 1719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7967 | 4.7967 | 4.7967 | 0.0 | 96.25 Neigh | 0.020948 | 0.020948 | 0.020948 | 0.0 | 0.42 Comm | 0.045677 | 0.045677 | 0.045677 | 0.0 | 0.92 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.01 Modify | 0.001404 | 0.001404 | 0.001404 | 0.0 | 0.03 Other | | 0.1186 | | | 2.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1737641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737641 -19.167352 -19.167352 2.9461513 -0.96189235 0.037849033 9.7624972 -19.167352 0 1737700 -19.167407 -19.167407 0.00093839557 -0.011495642 0.16617027 -0.15185945 -19.167407 0 1737800 -19.167408 -19.167408 -0.093364349 -0.084311334 -0.14371839 -0.052063323 -19.167408 0 1737900 -19.167408 -19.167408 -0.063224684 -0.11452248 -0.023122742 -0.052028829 -19.167408 0 1738000 -19.167409 -19.167409 0.033603228 0.0528645 0.028356725 0.019588459 -19.167409 0 1738100 -19.167409 -19.167409 0.0013856542 -0.00091263643 0.0016544346 0.0034151645 -19.167409 0 1738200 -19.167409 -19.167409 -0.0034053195 -0.0048843216 -0.0043795623 -0.00095207459 -19.167409 0 1738300 -19.167409 -19.167409 -6.8163132e-05 0.00061968583 0.00052993825 -0.0013541135 -19.167409 0 1738384 -19.167409 -19.167409 3.8638175e-05 5.1250617e-05 4.108968e-05 2.357423e-05 -19.167409 0 Loop time of 4.23845 on 1 procs for 743 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1673523855 -19.1674092282 -19.1674092282 Force two-norm initial, final = 0.0420108 2.98009e-07 Force max component initial, final = 0.0412217 2.16431e-07 Final line search alpha, max atom move = 1 2.16431e-07 Iterations, force evaluations = 743 1485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0816 | 4.0816 | 4.0816 | 0.0 | 96.30 Neigh | 0.014807 | 0.014807 | 0.014807 | 0.0 | 0.35 Comm | 0.039414 | 0.039414 | 0.039414 | 0.0 | 0.93 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.0012071 | 0.0012071 | 0.0012071 | 0.0 | 0.03 Other | | 0.1012 | | | 2.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738384 -19.166506 -19.166506 1.1601061 -0.28531534 -0.015955483 3.7815891 -19.166506 0 1738400 -19.166514 -19.166514 0.48495301 -0.60704975 0.29352955 1.7683792 -19.166514 0 1738500 -19.166515 -19.166515 -0.033149223 -0.03171423 -0.025539371 -0.042194066 -19.166515 0 1738600 -19.166515 -19.166515 0.0033250589 -0.0085525305 -0.0024421206 0.020969828 -19.166515 0 1738700 -19.166515 -19.166515 -0.0052194795 -0.015807545 -0.013434089 0.013583196 -19.166515 0 1738800 -19.166515 -19.166515 -0.0018573028 -0.00083046416 -0.00015238977 -0.0045890546 -19.166515 0 1738863 -19.166515 -19.166515 0.00056686451 -0.00092769637 0.00016142413 0.0024668658 -19.166515 0 Loop time of 2.7262 on 1 procs for 479 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1665060514 -19.1665150763 -19.1665150763 Force two-norm initial, final = 0.016254 1.13312e-05 Force max component initial, final = 0.0159694 1.04175e-05 Final line search alpha, max atom move = 1 1.04175e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6292 | 2.6292 | 2.6292 | 0.0 | 96.44 Neigh | 0.0063987 | 0.0063987 | 0.0063987 | 0.0 | 0.23 Comm | 0.024518 | 0.024518 | 0.024518 | 0.0 | 0.90 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.00 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.03 Other | | 0.06522 | | | 2.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738863 -19.166951 -19.166951 -0.4199694 0.35321629 0.013762989 -1.6268875 -19.166951 0 1738900 -19.166953 -19.166953 -0.0073565242 -0.086546525 0.09504265 -0.030565698 -19.166953 0 1739000 -19.166953 -19.166953 0.0087727913 -0.0055679936 -0.002880473 0.034766841 -19.166953 0 1739100 -19.166953 -19.166953 0.0023087492 0.0068639828 -0.001760052 0.0018223167 -19.166953 0 1739200 -19.166953 -19.166953 0.00022781517 0.0010491864 0.00053636612 -0.00090210696 -19.166953 0 1739295 -19.166953 -19.166953 -2.0140028e-06 -3.4761721e-05 7.2946008e-05 -4.4226296e-05 -19.166953 0 Loop time of 2.46594 on 1 procs for 432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1669513227 -19.1669532203 -19.1669532203 Force two-norm initial, final = 0.0071484 4.50316e-07 Force max component initial, final = 0.00687059 3.08057e-07 Final line search alpha, max atom move = 1 3.08057e-07 Iterations, force evaluations = 432 863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3831 | 2.3831 | 2.3831 | 0.0 | 96.64 Neigh | 0.001869 | 0.001869 | 0.001869 | 0.0 | 0.08 Comm | 0.02181 | 0.02181 | 0.02181 | 0.0 | 0.88 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.03 Other | | 0.05838 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1739295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739295 -19.168681 -19.168681 -2.3262251 0.5603393 -0.10037586 -7.4386388 -19.168681 0 1739300 -19.168704 -19.168704 1.5281161 1.9134915 3.9077817 -1.2369248 -19.168704 0 1739400 -19.168715 -19.168715 0.029715547 -0.0055646465 -0.010343119 0.10505441 -19.168715 0 1739500 -19.168715 -19.168715 0.034620647 0.11428512 -0.053924414 0.04350124 -19.168715 0 1739600 -19.168716 -19.168716 -0.032678126 0.011776338 -0.018493762 -0.091316955 -19.168716 0 1739700 -19.168716 -19.168716 -0.0088254646 -0.0035243404 -0.0159851 -0.006966953 -19.168716 0 1739800 -19.168716 -19.168716 -0.00051127016 -0.00037036869 -0.0010331262 -0.00013031563 -19.168716 0 1739900 -19.168716 -19.168716 -3.7058453e-06 -1.1448811e-05 -7.710056e-05 7.7431835e-05 -19.168716 0 1740000 -19.168716 -19.168716 -2.348153e-08 1.0064451e-06 -8.7431363e-07 -2.0257602e-07 -19.168716 0 1740061 -19.168716 -19.168716 1.2843982e-06 -5.883681e-06 -5.5529165e-06 1.5289792e-05 -19.168716 0 Loop time of 4.41377 on 1 procs for 766 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1686814241 -19.168716062 -19.168716062 Force two-norm initial, final = 0.0319487 1.16957e-07 Force max component initial, final = 0.0314139 6.45696e-08 Final line search alpha, max atom move = 1 6.45696e-08 Iterations, force evaluations = 766 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2581 | 4.2581 | 4.2581 | 0.0 | 96.47 Neigh | 0.0082431 | 0.0082431 | 0.0082431 | 0.0 | 0.19 Comm | 0.039895 | 0.039895 | 0.039895 | 0.0 | 0.90 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.0012231 | 0.0012231 | 0.0012231 | 0.0 | 0.03 Other | | 0.1061 | | | 2.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740061 -19.171724 -19.171724 -3.9483147 1.2065997 -0.15607873 -12.895465 -19.171724 0 1740100 -19.171824 -19.171824 -0.6668864 -0.58818781 -0.89834878 -0.51412261 -19.171824 0 1740200 -19.17183 -19.17183 -0.0012988845 -0.0066709563 0.0048475492 -0.0020732464 -19.17183 0 1740300 -19.17183 -19.17183 0.00056012815 0.0032987219 -0.0021324297 0.00051409219 -19.17183 0 1740400 -19.17183 -19.17183 7.2408238e-05 -1.4489993e-05 0.00011637438 0.00011534033 -19.17183 0 1740492 -19.17183 -19.17183 5.5586301e-07 6.213008e-06 9.660636e-06 -1.4206055e-05 -19.17183 0 Loop time of 2.52956 on 1 procs for 431 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1717235157 -19.1718297519 -19.1718297519 Force two-norm initial, final = 0.0554661 9.96477e-08 Force max component initial, final = 0.0544533 5.99873e-08 Final line search alpha, max atom move = 1 5.99873e-08 Iterations, force evaluations = 431 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.427 | 2.427 | 2.427 | 0.0 | 95.94 Neigh | 0.018762 | 0.018762 | 0.018762 | 0.0 | 0.74 Comm | 0.023306 | 0.023306 | 0.023306 | 0.0 | 0.92 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.02 Other | | 0.0598 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740492 -19.176126 -19.176126 -5.6756245 1.4598531 -0.24696973 -18.239757 -19.176126 0 1740500 -19.176271 -19.176271 -1.6343137 -5.5075947 -2.2542966 2.8589502 -19.176271 0 1740600 -19.176343 -19.176343 0.051209275 0.067968191 0.10727868 -0.021619046 -19.176343 0 1740700 -19.176343 -19.176343 -0.0072731843 -0.039956938 0.044135834 -0.025998449 -19.176343 0 1740800 -19.176344 -19.176344 0.12342399 0.15653428 0.21223357 0.0015041223 -19.176344 0 1740900 -19.176344 -19.176344 0.014150438 -0.0025805003 0.033060392 0.01197142 -19.176344 0 1741000 -19.176344 -19.176344 0.0017484548 0.006934303 -0.0025482855 0.00085934697 -19.176344 0 1741100 -19.176344 -19.176344 0.0016777888 0.00026648652 0.0034771379 0.0012897421 -19.176344 0 1741200 -19.176344 -19.176344 -0.0020883163 -0.0020556626 -0.0021257436 -0.0020835425 -19.176344 0 1741203 -19.176344 -19.176344 1.8602849e-06 -0.00013080081 0.00012267392 1.3707749e-05 -19.176344 0 Loop time of 4.11525 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1761259784 -19.176344144 -19.176344144 Force two-norm initial, final = 0.0783684 1.19526e-06 Force max component initial, final = 0.0770079 5.52099e-07 Final line search alpha, max atom move = 0.5 2.76049e-07 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9539 | 3.9539 | 3.9539 | 0.0 | 96.08 Neigh | 0.026717 | 0.026717 | 0.026717 | 0.0 | 0.65 Comm | 0.036981 | 0.036981 | 0.036981 | 0.0 | 0.90 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.03 Other | | 0.09641 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1741203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741203 -19.181961 -19.181961 -7.2617023 1.8697095 -0.2174416 -23.437375 -19.181961 0 1741300 -19.182319 -19.182319 -0.59473547 -0.44859166 -0.87180424 -0.46381051 -19.182319 0 1741400 -19.182326 -19.182326 -0.14567947 -0.27040211 0.030945853 -0.19758215 -19.182326 0 1741500 -19.182327 -19.182327 -0.076605906 0.061503284 -0.17589487 -0.11542614 -19.182327 0 1741600 -19.18233 -19.18233 -0.017032427 -0.013827433 -0.035243733 -0.0020261148 -19.18233 0 1741700 -19.18233 -19.18233 -0.0051852843 0.010170442 -0.0099311244 -0.01579517 -19.18233 0 1741800 -19.18233 -19.18233 -0.0001466901 0.00011878062 -0.00015835509 -0.00040049583 -19.18233 0 1741900 -19.18233 -19.18233 -1.2722571e-05 -3.1531734e-06 -2.924202e-05 -5.7725179e-06 -19.18233 0 1741933 -19.18233 -19.18233 9.3374825e-08 4.8431154e-07 1.2857515e-07 -3.3276221e-07 -19.18233 0 Loop time of 4.24818 on 1 procs for 730 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1819611294 -19.1823301045 -19.1823301045 Force two-norm initial, final = 0.100694 2.31049e-08 Force max component initial, final = 0.0989288 4.70089e-09 Final line search alpha, max atom move = 0.5 2.35044e-09 Iterations, force evaluations = 730 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0575 | 4.0575 | 4.0575 | 0.0 | 95.51 Neigh | 0.050307 | 0.050307 | 0.050307 | 0.0 | 1.18 Comm | 0.039791 | 0.039791 | 0.039791 | 0.0 | 0.94 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.001116 | 0.001116 | 0.001116 | 0.0 | 0.03 Other | | 0.09923 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1741933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741933 -19.189291 -19.189291 -9.1096838 1.8463058 -0.3518448 -28.823512 -19.189291 0 1742000 -19.189847 -19.189847 0.1575789 0.10535642 0.27584674 0.091533551 -19.189847 0 1742100 -19.189856 -19.189856 -0.0073880225 0.2853986 -0.032473648 -0.27508902 -19.189856 0 1742200 -19.189856 -19.189856 0.0051255027 0.045180948 -0.039326121 0.0095216811 -19.189856 0 1742300 -19.189857 -19.189857 0.006457287 -0.0021086605 0.012546604 0.0089339172 -19.189857 0 1742400 -19.189857 -19.189857 0.012195742 0.01079083 0.010512019 0.015284376 -19.189857 0 1742500 -19.189857 -19.189857 0.057462059 0.048384984 0.043047868 0.080953326 -19.189857 0 1742600 -19.189857 -19.189857 0.0021212634 0.0015038368 0.0018565898 0.0030033636 -19.189857 0 1742700 -19.189857 -19.189857 -0.0014305771 -0.0023913868 0.0036312527 -0.0055315972 -19.189857 0 1742800 -19.189857 -19.189857 -1.0720371e-05 -6.8221797e-06 -6.9206011e-06 -1.8418331e-05 -19.189857 0 1742900 -19.189857 -19.189857 -6.351104e-06 -2.0159215e-06 -3.7236111e-06 -1.3313779e-05 -19.189857 0 1742996 -19.189857 -19.189857 -1.0367664e-07 -1.0237742e-07 -1.0505356e-07 -1.0359894e-07 -19.189857 0 Loop time of 6.14335 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1892912247 -19.189856622 -19.189856622 Force two-norm initial, final = 0.12367 8.929e-10 Force max component initial, final = 0.121627 4.43148e-10 Final line search alpha, max atom move = 0.5 2.21574e-10 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8915 | 5.8915 | 5.8915 | 0.0 | 95.90 Neigh | 0.045369 | 0.045369 | 0.045369 | 0.0 | 0.74 Comm | 0.05791 | 0.05791 | 0.05791 | 0.0 | 0.94 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.0016873 | 0.0016873 | 0.0016873 | 0.0 | 0.03 Other | | 0.1466 | | | 2.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 50 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742996 -19.198197 -19.198197 -10.772334 1.862863 -0.28968074 -33.890185 -19.198197 0 1743000 -19.198439 -19.198439 4.1372832 18.711348 27.998375 -34.297873 -19.198439 0 1743100 -19.198995 -19.198995 -0.11092132 -0.0093705664 -0.1936754 -0.12971801 -19.198995 0 1743200 -19.198998 -19.198998 0.0031452945 -0.001769302 0.01359681 -0.0023916241 -19.198998 0 1743300 -19.198998 -19.198998 0.014585991 0.032401399 0.0032125047 0.0081440701 -19.198998 0 1743400 -19.198998 -19.198998 -0.0019261815 -0.006222868 0.00045195966 -7.6360806e-06 -19.198998 0 1743500 -19.198998 -19.198998 0.00055335694 -0.0012779196 -0.0028958063 0.0058337968 -19.198998 0 1743600 -19.198998 -19.198998 0.0021516144 0.0078642357 0.00045804609 -0.0018674386 -19.198998 0 1743700 -19.198998 -19.198998 -0.00088937807 0.00045676069 -0.0091415228 0.0060166279 -19.198998 0 1743800 -19.198998 -19.198998 -0.0005132258 -0.00047796704 -0.00044010093 -0.00062160943 -19.198998 0 1743900 -19.198998 -19.198998 7.3074228e-06 7.4948095e-06 7.7377732e-06 6.6896856e-06 -19.198998 0 1744000 -19.198998 -19.198998 -3.6544118e-06 -2.511071e-06 -2.909095e-06 -5.5430693e-06 -19.198998 0 1744053 -19.198998 -19.198998 4.8838608e-10 -4.1780516e-11 6.175298e-10 8.8940896e-10 -19.198998 0 Loop time of 6.13549 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1981973406 -19.1989979163 -19.1989979163 Force two-norm initial, final = 0.145312 2.75825e-10 Force max component initial, final = 0.142953 6.63218e-11 Final line search alpha, max atom move = 0.5 3.31609e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9031 | 5.9031 | 5.9031 | 0.0 | 96.21 Neigh | 0.027682 | 0.027682 | 0.027682 | 0.0 | 0.45 Comm | 0.056219 | 0.056219 | 0.056219 | 0.0 | 0.92 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0017595 | 0.0017595 | 0.0017595 | 0.0 | 0.03 Other | | 0.1464 | | | 2.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1744053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744053 -19.20874 -19.20874 -12.332656 1.7477259 -0.096569197 -38.649126 -19.20874 0 1744100 -19.209746 -19.209746 2.6286925 4.0635292 3.3832381 0.43931023 -19.209746 0 1744200 -19.209806 -19.209806 -0.23621544 -0.24411549 -0.5728787 0.10834786 -19.209806 0 1744300 -19.209807 -19.209807 0.041593788 0.024174347 0.096761007 0.0038460101 -19.209807 0 1744400 -19.209807 -19.209807 -0.018668045 0.04007907 -0.093629692 -0.0024535143 -19.209807 0 1744500 -19.209807 -19.209807 -0.0057307844 -0.0013482418 3.3299845e-05 -0.015877411 -19.209807 0 1744600 -19.209807 -19.209807 -0.00084434678 6.7501171e-05 -0.0010547059 -0.0015458356 -19.209807 0 1744700 -19.209807 -19.209807 -0.0025329426 -0.0040999868 -0.0036231415 0.00012430048 -19.209807 0 1744759 -19.209807 -19.209807 -6.950648e-06 6.7147788e-05 -7.787541e-05 -1.0124323e-05 -19.209807 0 Loop time of 4.11524 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2087397622 -19.2098068792 -19.2098068792 Force two-norm initial, final = 0.165619 1.67134e-06 Force max component initial, final = 0.162955 3.40525e-07 Final line search alpha, max atom move = 0.5 1.70262e-07 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9167 | 3.9167 | 3.9167 | 0.0 | 95.18 Neigh | 0.058956 | 0.058956 | 0.058956 | 0.0 | 1.43 Comm | 0.040383 | 0.040383 | 0.040383 | 0.0 | 0.98 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.01 Modify | 0.0011179 | 0.0011179 | 0.0011179 | 0.0 | 0.03 Other | | 0.09781 | | | 2.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1744759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744759 -19.220926 -19.220926 -14.135313 1.0093657 -0.0059890802 -43.409317 -19.220926 0 1744800 -19.222184 -19.222184 0.37633309 -0.70152595 -0.89428526 2.7248105 -19.222184 0 1744900 -19.222277 -19.222277 0.54688104 0.67881767 -0.21648607 1.1783115 -19.222277 0 1745000 -19.222284 -19.222284 -0.0024320265 -0.021018148 -0.030506743 0.044228811 -19.222284 0 1745100 -19.222284 -19.222284 0.014899332 -0.023413291 0.10319136 -0.03508007 -19.222284 0 1745200 -19.222284 -19.222284 -0.0090164874 -0.018043924 -0.047763344 0.038757806 -19.222284 0 1745300 -19.222284 -19.222284 0.0064506414 0.0062724614 0.0054410838 0.0076383791 -19.222284 0 1745400 -19.222284 -19.222284 -0.00064272199 -0.0008593125 -0.00077611393 -0.00029273953 -19.222284 0 1745489 -19.222284 -19.222284 -2.2809335e-05 -0.00064146391 0.00044483156 0.00012820434 -19.222284 0 Loop time of 4.3116 on 1 procs for 730 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2209256015 -19.2222838999 -19.2222838999 Force two-norm initial, final = 0.185808 3.41262e-06 Force max component initial, final = 0.182934 2.70149e-06 Final line search alpha, max atom move = 1 2.70149e-06 Iterations, force evaluations = 730 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0849 | 4.0849 | 4.0849 | 0.0 | 94.74 Neigh | 0.080113 | 0.080113 | 0.080113 | 0.0 | 1.86 Comm | 0.04331 | 0.04331 | 0.04331 | 0.0 | 1.00 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 0.03 Other | | 0.1019 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745489 -19.234648 -19.234648 -15.385057 0.11824568 0.23543463 -46.50885 -19.234648 0 1745500 -19.235924 -19.235924 -19.548365 -18.66059 -23.653386 -16.331119 -19.235924 0 1745600 -19.23624 -19.23624 0.39313243 0.50396891 -0.97185925 1.6472876 -19.23624 0 1745700 -19.236261 -19.236261 0.3982953 -0.25759669 0.59079653 0.86168607 -19.236261 0 1745800 -19.236265 -19.236265 -0.032630691 0.046194072 -0.070703944 -0.073382202 -19.236265 0 1745900 -19.236265 -19.236265 -0.041834189 -0.052135901 -0.013085672 -0.060280993 -19.236265 0 1746000 -19.236265 -19.236265 0.0021270095 0.0038786294 0.0022097562 0.00029264297 -19.236265 0 1746100 -19.236265 -19.236265 0.0029611481 0.017521353 0.0043954517 -0.013033361 -19.236265 0 1746200 -19.236265 -19.236265 0.00037453467 0.00032672479 0.0003653377 0.00043154153 -19.236265 0 1746300 -19.236265 -19.236265 -4.8873537e-05 0.00011500568 0.00036035163 -0.00062197792 -19.236265 0 1746369 -19.236265 -19.236265 -1.01123e-08 3.1857317e-09 4.7175444e-08 -8.0698075e-08 -19.236265 0 Loop time of 5.20415 on 1 procs for 880 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.234648317 -19.2362653172 -19.2362653172 Force two-norm initial, final = 0.199054 6.45315e-10 Force max component initial, final = 0.195886 3.39899e-10 Final line search alpha, max atom move = 0.5 1.6995e-10 Iterations, force evaluations = 880 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9523 | 4.9523 | 4.9523 | 0.0 | 95.16 Neigh | 0.075887 | 0.075887 | 0.075887 | 0.0 | 1.46 Comm | 0.050871 | 0.050871 | 0.050871 | 0.0 | 0.98 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0014572 | 0.0014572 | 0.0014572 | 0.0 | 0.03 Other | | 0.1234 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1746369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746369 -19.249536 -19.249536 -16.405417 -1.27291 0.64646003 -48.5898 -19.249536 0 1746400 -19.251179 -19.251179 0.2658962 0.10133098 -0.05282938 0.74918701 -19.251179 0 1746500 -19.251337 -19.251337 -0.12053834 -0.17048613 -0.75750215 0.56637325 -19.251337 0 1746600 -19.251341 -19.251341 0.10302729 0.047018555 0.090484757 0.17157857 -19.251341 0 1746700 -19.251341 -19.251341 -0.0088497846 -0.019546904 0.00058048619 -0.0075829364 -19.251341 0 1746800 -19.251342 -19.251342 0.0032695494 -0.0012346873 0.0035893685 0.0074539669 -19.251342 0 1746900 -19.251342 -19.251342 0.0088544063 0.0063162987 0.0052790612 0.014967859 -19.251342 0 1747000 -19.251342 -19.251342 0.0015651796 0.0031654628 -0.0021830628 0.0037131389 -19.251342 0 1747100 -19.251342 -19.251342 0.0062730584 0.0070067931 0.0067613947 0.0050509874 -19.251342 0 1747200 -19.251342 -19.251342 -0.003459482 0.0016508573 -0.00061654188 -0.011412761 -19.251342 0 1747300 -19.251342 -19.251342 -0.0055843828 -0.017773042 0.00090192035 0.00011797345 -19.251342 0 1747400 -19.251342 -19.251342 0.0015874641 0.0024300768 0.00053728905 0.0017950265 -19.251342 0 1747435 -19.251342 -19.251342 1.0067743e-05 1.0541438e-05 9.3392044e-06 1.0322585e-05 -19.251342 0 Loop time of 6.17991 on 1 procs for 1066 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2495362105 -19.2513415331 -19.2513415331 Force two-norm initial, final = 0.208008 2.00778e-07 Force max component initial, final = 0.20453 4.43396e-08 Final line search alpha, max atom move = 0.5 2.21698e-08 Iterations, force evaluations = 1066 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9076 | 5.9076 | 5.9076 | 0.0 | 95.59 Neigh | 0.067444 | 0.067444 | 0.067444 | 0.0 | 1.09 Comm | 0.058327 | 0.058327 | 0.058327 | 0.0 | 0.94 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.0017562 | 0.0017562 | 0.0017562 | 0.0 | 0.03 Other | | 0.1445 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1747435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747435 -19.264896 -19.264896 -16.423793 -3.1752604 1.7617549 -47.857874 -19.264896 0 1747500 -19.266592 -19.266592 0.087832464 1.5513264 -1.9764916 0.68866257 -19.266592 0 1747600 -19.266681 -19.266681 0.28491935 0.33978531 0.33634427 0.17862846 -19.266681 0 1747700 -19.266684 -19.266684 -0.018821192 -0.078616783 -0.06766551 0.089818716 -19.266684 0 1747800 -19.266685 -19.266685 -0.19409614 -0.28726011 -0.081587573 -0.21344074 -19.266685 0 1747900 -19.266685 -19.266685 0.036683072 0.011662709 0.092121329 0.0062651777 -19.266685 0 1748000 -19.266685 -19.266685 1.6631242e-05 8.5159048e-05 5.3368741e-05 -8.8634064e-05 -19.266685 0 1748100 -19.266685 -19.266685 4.4706938e-06 0.0001464385 -1.8059013e-05 -0.0001149674 -19.266685 0 1748148 -19.266685 -19.266685 3.9603108e-08 -1.3839836e-07 2.9544062e-07 -3.8232933e-08 -19.266685 0 Loop time of 4.13757 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2648959932 -19.2666850795 -19.2666850795 Force two-norm initial, final = 0.205375 1.28994e-08 Force max component initial, final = 0.201325 2.87192e-09 Final line search alpha, max atom move = 0.5 1.43596e-09 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9291 | 3.9291 | 3.9291 | 0.0 | 94.96 Neigh | 0.070037 | 0.070037 | 0.070037 | 0.0 | 1.69 Comm | 0.040448 | 0.040448 | 0.040448 | 0.0 | 0.98 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.00 Modify | 0.0011444 | 0.0011444 | 0.0011444 | 0.0 | 0.03 Other | | 0.09664 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748148 -19.279433 -19.279433 -15.272284 -5.3823604 3.2347495 -43.669241 -19.279433 0 1748200 -19.280868 -19.280868 1.2165431 3.2097164 1.0635324 -0.62361964 -19.280868 0 1748300 -19.28094 -19.28094 0.06571796 -0.13211973 0.53527865 -0.20600504 -19.28094 0 1748400 -19.280941 -19.280941 -0.022226772 -0.021350116 -0.017962337 -0.027367861 -19.280941 0 1748500 -19.280941 -19.280941 0.012860553 0.0079054192 0.0047894387 0.025886801 -19.280941 0 1748600 -19.280941 -19.280941 0.0023327324 0.0020204129 0.0029515188 0.0020262656 -19.280941 0 1748700 -19.280941 -19.280941 1.9239852e-05 0.001360739 -0.0025668948 0.0012638754 -19.280941 0 1748800 -19.280941 -19.280941 2.0235953e-05 -2.255543e-05 4.490019e-05 3.83631e-05 -19.280941 0 1748854 -19.280941 -19.280941 -5.2511054e-09 -2.4821676e-07 -4.3203633e-07 6.6449977e-07 -19.280941 0 Loop time of 4.15141 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2794329967 -19.2809408833 -19.2809408833 Force two-norm initial, final = 0.188732 2.86058e-08 Force max component initial, final = 0.183597 7.65142e-09 Final line search alpha, max atom move = 0.5 3.82571e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9457 | 3.9457 | 3.9457 | 0.0 | 95.05 Neigh | 0.06706 | 0.06706 | 0.06706 | 0.0 | 1.62 Comm | 0.040278 | 0.040278 | 0.040278 | 0.0 | 0.97 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Modify | 0.0011444 | 0.0011444 | 0.0011444 | 0.0 | 0.03 Other | | 0.09694 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748854 -19.291377 -19.291377 -12.322536 -7.7188358 5.3008308 -34.549603 -19.291377 0 1748900 -19.292257 -19.292257 -0.45892335 -0.51282748 0.55167215 -1.4156147 -19.292257 0 1749000 -19.292322 -19.292322 -0.0070052447 -0.012332975 -0.00042537357 -0.0082573858 -19.292322 0 1749100 -19.292322 -19.292322 -0.036914794 -0.031052081 -0.036332391 -0.04335991 -19.292322 0 1749200 -19.292322 -19.292322 -0.00044762493 0.00019357524 -0.00034567262 -0.0011907774 -19.292322 0 1749300 -19.292322 -19.292322 0.00037276286 0.00040381815 0.00062463701 8.9833411e-05 -19.292322 0 1749400 -19.292322 -19.292322 0.00016458977 0.00029096434 0.00032375667 -0.00012095169 -19.292322 0 1749500 -19.292322 -19.292322 0.00012530141 0.00028584414 0.00018223311 -9.2173015e-05 -19.292322 0 1749566 -19.292322 -19.292322 5.0642042e-05 4.7623348e-05 5.310086e-05 5.1201919e-05 -19.292322 0 Loop time of 4.09175 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2913771812 -19.2923220868 -19.2923220868 Force two-norm initial, final = 0.153023 4.38676e-07 Force max component initial, final = 0.14518 2.23023e-07 Final line search alpha, max atom move = 0.5 1.11512e-07 Iterations, force evaluations = 712 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9216 | 3.9216 | 3.9216 | 0.0 | 95.84 Neigh | 0.034727 | 0.034727 | 0.034727 | 0.0 | 0.85 Comm | 0.037859 | 0.037859 | 0.037859 | 0.0 | 0.93 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.0010803 | 0.0010803 | 0.0010803 | 0.0 | 0.03 Other | | 0.09625 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1749566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749566 -19.298814 -19.298814 -7.701008 -9.9565339 7.8736558 -21.020146 -19.298814 0 1749600 -19.299137 -19.299137 0.50910584 1.1363784 -1.1026598 1.493599 -19.299137 0 1749700 -19.299163 -19.299163 -0.0072577034 -0.09869004 -0.067509449 0.14442638 -19.299163 0 1749800 -19.299163 -19.299163 0.030366709 0.055561875 0.0087282821 0.026809971 -19.299163 0 1749900 -19.299163 -19.299163 0.013118925 0.082250953 -0.018053951 -0.024840227 -19.299163 0 1750000 -19.299164 -19.299164 -0.0008570678 -0.0012035055 -0.001083982 -0.00028371587 -19.299164 0 1750100 -19.299164 -19.299164 3.5161092e-05 -4.0671694e-05 8.822046e-05 5.7934511e-05 -19.299164 0 1750200 -19.299164 -19.299164 1.1605358e-07 -1.4320766e-07 1.2269671e-06 -7.3559873e-07 -19.299164 0 1750273 -19.299164 -19.299164 -9.1520022e-07 -1.0966326e-06 -9.4433094e-07 -7.0463709e-07 -19.299164 0 Loop time of 4.22252 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2988139622 -19.29916355 -19.29916355 Force two-norm initial, final = 0.104578 6.77222e-09 Force max component initial, final = 0.0882937 4.60578e-09 Final line search alpha, max atom move = 1 4.60578e-09 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0507 | 4.0507 | 4.0507 | 0.0 | 95.93 Neigh | 0.031298 | 0.031298 | 0.031298 | 0.0 | 0.74 Comm | 0.039093 | 0.039093 | 0.039093 | 0.0 | 0.93 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.0011506 | 0.0011506 | 0.0011506 | 0.0 | 0.03 Other | | 0.1001 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 37 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750273 -19.300768 -19.300768 -2.0334319 -11.085811 9.9609235 -4.9754079 -19.300768 0 1750300 -19.300794 -19.300794 -0.069327045 0.05874724 -0.16707943 -0.099648944 -19.300794 0 1750400 -19.300795 -19.300795 -0.034757471 -0.016825104 -0.10979983 0.022352519 -19.300795 0 1750500 -19.300795 -19.300795 -0.044233843 -0.13789631 0.010035445 -0.0048406676 -19.300795 0 1750600 -19.300795 -19.300795 -0.047105804 -0.091335829 -0.0035184229 -0.046463159 -19.300795 0 1750700 -19.300795 -19.300795 0.00050310496 0.0001361559 0.00024102119 0.0011321378 -19.300795 0 1750795 -19.300795 -19.300795 0.00012822466 0.00015860584 0.00021696276 9.1053852e-06 -19.300795 0 Loop time of 3.01218 on 1 procs for 522 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3007677782 -19.3007954339 -19.3007954339 Force two-norm initial, final = 0.0661083 1.22063e-06 Force max component initial, final = 0.0465541 9.10866e-07 Final line search alpha, max atom move = 1 9.10866e-07 Iterations, force evaluations = 522 1043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9027 | 2.9027 | 2.9027 | 0.0 | 96.37 Neigh | 0.0097706 | 0.0097706 | 0.0097706 | 0.0 | 0.32 Comm | 0.027161 | 0.027161 | 0.027161 | 0.0 | 0.90 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.00 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.03 Other | | 0.07152 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750795 -19.297811 -19.297811 3.4520456 -10.771092 11.309244 9.8179847 -19.297811 0 1750800 -19.297849 -19.297849 -3.8646633 -13.795082 8.8422287 -6.6411362 -19.297849 0 1750900 -19.297889 -19.297889 0.0039872251 0.032190226 0.0044935634 -0.024722114 -19.297889 0 1751000 -19.297889 -19.297889 -0.047524291 -0.030097061 -0.061202148 -0.051273666 -19.297889 0 1751100 -19.297889 -19.297889 0.015993319 0.024115895 0.016900265 0.0069637959 -19.297889 0 1751200 -19.297889 -19.297889 -0.00045541195 -0.00051051256 -0.0014899201 0.00063419685 -19.297889 0 1751300 -19.297889 -19.297889 0.00051124143 0.00011868692 0.00078000444 0.00063503293 -19.297889 0 1751400 -19.297889 -19.297889 -1.1173724e-07 6.9532549e-06 -1.3343517e-06 -5.954115e-06 -19.297889 0 1751500 -19.297889 -19.297889 1.0833985e-08 1.0129657e-08 1.0311034e-08 1.2061264e-08 -19.297889 0 1751600 -19.297889 -19.297889 -4.5067405e-09 -2.9295711e-08 2.920801e-08 -1.343252e-08 -19.297889 0 1751639 -19.297889 -19.297889 1.9775004e-11 -1.9067895e-10 -4.9560113e-10 7.4560509e-10 -19.297889 0 Loop time of 4.8725 on 1 procs for 844 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2978107835 -19.2978890978 -19.2978890978 Force two-norm initial, final = 0.0778863 5.35328e-12 Force max component initial, final = 0.0474897 3.13083e-12 Final line search alpha, max atom move = 1 3.13083e-12 Iterations, force evaluations = 844 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.703 | 4.703 | 4.703 | 0.0 | 96.52 Neigh | 0.0083702 | 0.0083702 | 0.0083702 | 0.0 | 0.17 Comm | 0.043163 | 0.043163 | 0.043163 | 0.0 | 0.89 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.00 Modify | 0.0013764 | 0.0013764 | 0.0013764 | 0.0 | 0.03 Other | | 0.1163 | | | 2.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751639 -19.303007 -19.303007 -6.2475374 -1.1871548 -0.82526761 -16.73019 -19.303007 0 1751700 -19.303211 -19.303211 1.1415999 1.4652775 1.5574429 0.4020792 -19.303211 0 1751800 -19.303216 -19.303216 0.19526487 0.2369964 0.1073773 0.2414209 -19.303216 0 1751900 -19.303217 -19.303217 0.046917829 0.064710902 0.088561447 -0.012518862 -19.303217 0 1752000 -19.303217 -19.303217 -0.0014757326 0.0017689042 -0.0054934366 -0.00070266533 -19.303217 0 1752100 -19.303217 -19.303217 -0.0030554962 -0.0052583987 -0.0075597184 0.0036516286 -19.303217 0 1752200 -19.303217 -19.303217 -0.00036813843 -0.00097121146 -0.00068256674 0.00054936292 -19.303217 0 1752300 -19.303217 -19.303217 -5.5282979e-06 -1.9210382e-05 -5.0355153e-06 7.6610038e-06 -19.303217 0 1752348 -19.303217 -19.303217 1.4791762e-08 4.5548201e-07 3.5680793e-07 -7.6791465e-07 -19.303217 0 Loop time of 4.08453 on 1 procs for 709 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3030072006 -19.3032165873 -19.3032165873 Force two-norm initial, final = 0.0718177 6.7791e-09 Force max component initial, final = 0.0702599 3.22509e-09 Final line search alpha, max atom move = 0.5 1.61255e-09 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9151 | 3.9151 | 3.9151 | 0.0 | 95.85 Neigh | 0.031981 | 0.031981 | 0.031981 | 0.0 | 0.78 Comm | 0.038714 | 0.038714 | 0.038714 | 0.0 | 0.95 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.0011902 | 0.0011902 | 0.0011902 | 0.0 | 0.03 Other | | 0.09736 | | | 2.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 34 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752348 -19.297934 -19.297934 6.4245017 -10.614505 12.721658 17.166353 -19.297934 0 1752400 -19.298131 -19.298131 -0.068796148 -1.2552621 0.28856861 0.76030503 -19.298131 0 1752500 -19.298144 -19.298144 0.007976417 0.0087347915 0.01605291 -0.00085845047 -19.298144 0 1752600 -19.298144 -19.298144 -0.0043480634 -0.012128824 -0.0016576368 0.00074227037 -19.298144 0 1752700 -19.298144 -19.298144 -0.00059246371 -0.0028200282 -0.0017763817 0.0028190187 -19.298144 0 1752761 -19.298144 -19.298144 2.78904e-05 4.5456588e-05 5.8345332e-05 -2.013072e-05 -19.298144 0 Loop time of 2.41533 on 1 procs for 413 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2979337953 -19.2981441798 -19.2981441798 Force two-norm initial, final = 0.101151 1.23227e-06 Force max component initial, final = 0.0720784 2.92872e-07 Final line search alpha, max atom move = 0.5 1.46436e-07 Iterations, force evaluations = 413 825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3124 | 2.3124 | 2.3124 | 0.0 | 95.74 Neigh | 0.023066 | 0.023066 | 0.023066 | 0.0 | 0.95 Comm | 0.022499 | 0.022499 | 0.022499 | 0.0 | 0.93 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.03 Other | | 0.05664 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 29 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752761 -19.29108 -19.29108 8.6301797 -9.0009999 11.746184 23.145355 -19.29108 0 1752800 -19.29141 -19.29141 0.72023679 3.5126786 -0.30406967 -1.0478985 -19.29141 0 1752900 -19.291437 -19.291437 -0.0072261862 0.06867288 -0.21524272 0.12489128 -19.291437 0 1753000 -19.291438 -19.291438 0.017035441 0.030410059 -0.036259135 0.056955398 -19.291438 0 1753100 -19.291438 -19.291438 0.0020322073 -0.00059845618 0.0030133759 0.0036817021 -19.291438 0 1753125 -19.291438 -19.291438 -0.00033085361 -0.0017664369 0.0004141668 0.00035970933 -19.291438 0 Loop time of 2.17543 on 1 procs for 364 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2910799421 -19.2914376714 -19.2914376714 Force two-norm initial, final = 0.116878 1.04009e-05 Force max component initial, final = 0.0972002 7.42141e-06 Final line search alpha, max atom move = 1 7.42141e-06 Iterations, force evaluations = 364 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0738 | 2.0738 | 2.0738 | 0.0 | 95.33 Neigh | 0.028817 | 0.028817 | 0.028817 | 0.0 | 1.32 Comm | 0.020888 | 0.020888 | 0.020888 | 0.0 | 0.96 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.00 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.03 Other | | 0.05123 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753125 -19.284096 -19.284096 8.8997215 -7.6123604 10.219756 24.091769 -19.284096 0 1753200 -19.284469 -19.284469 -1.538932 -2.5732239 -1.4456939 -0.59787827 -19.284469 0 1753300 -19.284478 -19.284478 -0.068307864 -0.1301804 -0.051195973 -0.023547215 -19.284478 0 1753400 -19.284479 -19.284479 0.024987018 -0.029108915 0.037463769 0.0666062 -19.284479 0 1753500 -19.284479 -19.284479 -0.037975305 -0.072696273 0.051806535 -0.093036177 -19.284479 0 1753600 -19.284479 -19.284479 -0.020489294 -0.028711028 -0.0095310865 -0.023225767 -19.284479 0 1753700 -19.284479 -19.284479 -0.0013547322 -0.0061471315 0.00088405036 0.0011988845 -19.284479 0 1753739 -19.284479 -19.284479 -0.00016083768 -2.3324379e-05 -0.00021958888 -0.00023959978 -19.284479 0 Loop time of 3.49056 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2840960767 -19.2844786212 -19.2844786212 Force two-norm initial, final = 0.116129 1.51254e-06 Force max component initial, final = 0.101198 1.00639e-06 Final line search alpha, max atom move = 1 1.00639e-06 Iterations, force evaluations = 614 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3536 | 3.3536 | 3.3536 | 0.0 | 96.08 Neigh | 0.022598 | 0.022598 | 0.022598 | 0.0 | 0.65 Comm | 0.03207 | 0.03207 | 0.03207 | 0.0 | 0.92 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.03 Other | | 0.08118 | | | 2.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43666 ave 43666 max 43666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43666 Ave neighs/atom = 376.431 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753739 -19.277864 -19.277864 8.1485694 -5.8590323 8.5064646 21.798276 -19.277864 0 1753800 -19.278164 -19.278164 -0.11197392 -0.26265795 0.08251247 -0.1557763 -19.278164 0 1753900 -19.278177 -19.278177 -0.050018966 -0.070019284 0.061555246 -0.14159286 -19.278177 0 1754000 -19.278178 -19.278178 6.0189065e-05 0.0027374257 -0.0028764875 0.00031962893 -19.278178 0 1754100 -19.278178 -19.278178 -0.0053885924 0.014297707 0.0067463999 -0.037209884 -19.278178 0 1754200 -19.278178 -19.278178 0.0004419286 0.0021820777 0.00091307362 -0.0017693655 -19.278178 0 1754300 -19.278178 -19.278178 3.0409077e-05 -2.134268e-05 6.4296446e-05 4.8273465e-05 -19.278178 0 1754400 -19.278178 -19.278178 -5.5245478e-05 -8.2466201e-05 -5.0715782e-05 -3.2554452e-05 -19.278178 0 1754453 -19.278178 -19.278178 5.5856375e-07 5.4820318e-07 5.9410508e-07 5.3338299e-07 -19.278178 0 Loop time of 4.03885 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2778638767 -19.278177559 -19.278177559 Force two-norm initial, final = 0.102868 8.75999e-09 Force max component initial, final = 0.0915867 2.49659e-09 Final line search alpha, max atom move = 0.5 1.24829e-09 Iterations, force evaluations = 714 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8762 | 3.8762 | 3.8762 | 0.0 | 95.97 Neigh | 0.033131 | 0.033131 | 0.033131 | 0.0 | 0.82 Comm | 0.035791 | 0.035791 | 0.035791 | 0.0 | 0.89 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.02 Other | | 0.09271 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43682 ave 43682 max 43682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43682 Ave neighs/atom = 376.569 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1754453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754453 -19.272868 -19.272868 6.4474606 -4.4375346 6.270686 17.509231 -19.272868 0 1754500 -19.273064 -19.273064 0.09575179 0.26635865 0.1421873 -0.12129057 -19.273064 0 1754600 -19.273072 -19.273072 0.0054913127 -0.0016433064 0.051648311 -0.033531066 -19.273072 0 1754700 -19.273073 -19.273073 -0.016147084 -0.0043932748 -0.022280961 -0.021767017 -19.273073 0 1754800 -19.273073 -19.273073 0.011971827 0.022410514 -0.014067264 0.027572232 -19.273073 0 1754900 -19.273073 -19.273073 -0.017020486 -0.010650568 -0.0069389481 -0.033471941 -19.273073 0 1755000 -19.273073 -19.273073 -0.00093167008 -0.0016591754 -0.0028235634 0.0016877285 -19.273073 0 1755100 -19.273073 -19.273073 0.00036384985 0.00029422482 0.00031858628 0.00047873846 -19.273073 0 1755200 -19.273073 -19.273073 -6.0916764e-07 -3.8704851e-07 -1.0381348e-07 -1.3366409e-06 -19.273073 0 1755246 -19.273073 -19.273073 4.6053122e-07 4.8255388e-07 5.3329845e-07 3.6574133e-07 -19.273073 0 Loop time of 4.57704 on 1 procs for 793 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2728680133 -19.2730727139 -19.2730727139 Force two-norm initial, final = 0.0815939 3.79872e-09 Force max component initial, final = 0.0735829 2.24153e-09 Final line search alpha, max atom move = 1 2.24153e-09 Iterations, force evaluations = 793 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4004 | 4.4004 | 4.4004 | 0.0 | 96.14 Neigh | 0.024916 | 0.024916 | 0.024916 | 0.0 | 0.54 Comm | 0.042357 | 0.042357 | 0.042357 | 0.0 | 0.93 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.00 Modify | 0.0013516 | 0.0013516 | 0.0013516 | 0.0 | 0.03 Other | | 0.1078 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44058 ave 44058 max 44058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44058 Ave neighs/atom = 379.81 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1755246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755246 -19.269358 -19.269358 4.5853731 -2.8972229 4.2493587 12.403983 -19.269358 0 1755300 -19.269457 -19.269457 -0.11152513 -0.0010004013 -0.23830791 -0.095267072 -19.269457 0 1755400 -19.269461 -19.269461 0.0034866025 -0.11586836 0.28815195 -0.16182378 -19.269461 0 1755500 -19.269461 -19.269461 -0.008386729 -0.017769104 0.0057058184 -0.013096902 -19.269461 0 1755600 -19.269461 -19.269461 -0.0040943517 -0.0034082902 -0.0048406425 -0.0040341224 -19.269461 0 1755700 -19.269461 -19.269461 0.00051586642 -0.00033403357 -0.00032383254 0.0022054654 -19.269461 0 1755800 -19.269461 -19.269461 0.00026813669 0.00026639958 0.00044876402 8.9246477e-05 -19.269461 0 1755900 -19.269461 -19.269461 2.7034019e-05 1.7130145e-05 -2.8501515e-05 9.2473427e-05 -19.269461 0 1755928 -19.269461 -19.269461 3.8529148e-06 -1.1874306e-05 2.0728402e-05 2.704648e-06 -19.269461 0 Loop time of 3.98364 on 1 procs for 682 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2693577594 -19.2694607967 -19.2694607967 Force two-norm initial, final = 0.0573148 1.09459e-07 Force max component initial, final = 0.0521377 8.71377e-08 Final line search alpha, max atom move = 1 8.71377e-08 Iterations, force evaluations = 682 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8351 | 3.8351 | 3.8351 | 0.0 | 96.27 Neigh | 0.017879 | 0.017879 | 0.017879 | 0.0 | 0.45 Comm | 0.03575 | 0.03575 | 0.03575 | 0.0 | 0.90 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.03 Other | | 0.09362 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44490 ave 44490 max 44490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44490 Ave neighs/atom = 383.534 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1755928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755928 -19.267469 -19.267469 2.6175647 -1.5766669 2.5129551 6.916406 -19.267469 0 1756000 -19.2675 -19.2675 -0.017288917 -0.01965197 -0.003058624 -0.029156155 -19.2675 0 1756100 -19.2675 -19.2675 0.0059621056 0.0095431255 4.4926823e-05 0.0082982644 -19.2675 0 1756200 -19.2675 -19.2675 0.0023949283 0.0016794482 0.0030556245 0.0024497121 -19.2675 0 1756300 -19.2675 -19.2675 -0.0046169185 -0.0024927942 -0.0061334822 -0.0052244792 -19.2675 0 1756400 -19.2675 -19.2675 0.00029693128 0.00015665786 -0.0004186029 0.0011527389 -19.2675 0 1756476 -19.2675 -19.2675 4.2690713e-06 -5.6360545e-06 2.8282717e-05 -9.839449e-06 -19.2675 0 Loop time of 3.25519 on 1 procs for 548 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2674688106 -19.2675002705 -19.2675002705 Force two-norm initial, final = 0.0320994 1.30471e-07 Force max component initial, final = 0.0290757 1.18905e-07 Final line search alpha, max atom move = 1 1.18905e-07 Iterations, force evaluations = 548 1095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1454 | 3.1454 | 3.1454 | 0.0 | 96.63 Neigh | 0.0032482 | 0.0032482 | 0.0032482 | 0.0 | 0.10 Comm | 0.028745 | 0.028745 | 0.028745 | 0.0 | 0.88 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.03 Other | | 0.07675 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44522 ave 44522 max 44522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44522 Ave neighs/atom = 383.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756476 -19.267241 -19.267241 0.34608019 -0.21602836 0.31458569 0.93968323 -19.267241 0 1756500 -19.267242 -19.267242 0.0090127058 0.018982878 0.0060203557 0.0020348843 -19.267242 0 1756600 -19.267242 -19.267242 -0.0037001634 -0.010523587 -0.010013 0.0094360966 -19.267242 0 1756700 -19.267242 -19.267242 -0.0018562637 -0.0021998913 -0.0021454416 -0.0012234583 -19.267242 0 1756800 -19.267242 -19.267242 -0.00020430074 -0.00020588299 -0.00025052127 -0.00015649797 -19.267242 0 1756831 -19.267242 -19.267242 -3.0163462e-07 -3.4018353e-08 -3.9497164e-07 -4.7591387e-07 -19.267242 0 Loop time of 2.02978 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2672412401 -19.2672418767 -19.2672418767 Force two-norm initial, final = 0.00433454 1.11074e-07 Force max component initial, final = 0.00395061 2.18919e-08 Final line search alpha, max atom move = 0.5 1.0946e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9629 | 1.9629 | 1.9629 | 0.0 | 96.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018055 | 0.018055 | 0.018055 | 0.0 | 0.89 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.03 Other | | 0.04817 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44490 ave 44490 max 44490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44490 Ave neighs/atom = 383.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756831 -19.268673 -19.268673 -1.9216904 0.81971527 -1.6457794 -4.939007 -19.268673 0 1756900 -19.268688 -19.268688 0.08799042 0.12741589 -0.056447275 0.19300265 -19.268688 0 1757000 -19.268688 -19.268688 0.037335123 -0.04801786 0.022914013 0.13710921 -19.268688 0 1757100 -19.268688 -19.268688 0.041128061 0.11335858 0.07012856 -0.060102957 -19.268688 0 1757200 -19.268688 -19.268688 0.069206728 0.097901547 0.078864605 0.030854033 -19.268688 0 1757284 -19.268689 -19.268689 6.0851673e-05 0.00080585496 -0.00065124094 2.7940997e-05 -19.268689 0 Loop time of 2.6106 on 1 procs for 453 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2686725132 -19.2686885311 -19.2686885311 Force two-norm initial, final = 0.022477 6.183e-06 Force max component initial, final = 0.0207648 3.38778e-06 Final line search alpha, max atom move = 1 3.38778e-06 Iterations, force evaluations = 453 905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5186 | 2.5186 | 2.5186 | 0.0 | 96.48 Neigh | 0.0055249 | 0.0055249 | 0.0055249 | 0.0 | 0.21 Comm | 0.023766 | 0.023766 | 0.023766 | 0.0 | 0.91 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.00 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.03 Other | | 0.06178 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44498 ave 44498 max 44498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44498 Ave neighs/atom = 383.603 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1757284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757284 -19.27174 -19.27174 -3.563247 2.7498815 -3.3811643 -10.058458 -19.27174 0 1757300 -19.271799 -19.271799 -0.24438095 -0.14339509 -0.62236772 0.032619952 -19.271799 0 1757400 -19.271812 -19.271812 -0.045166883 -0.020903337 -0.076569613 -0.038027699 -19.271812 0 1757500 -19.271812 -19.271812 -0.026690306 -0.042234812 -0.0042987082 -0.033537397 -19.271812 0 1757600 -19.271812 -19.271812 -0.015437033 0.0019248122 -0.041193835 -0.0070420771 -19.271812 0 1757700 -19.271812 -19.271812 -0.015197266 -0.055534585 0.0035130155 0.0064297726 -19.271812 0 1757800 -19.271812 -19.271812 0.019273253 0.02574083 -0.0025741267 0.034653055 -19.271812 0 1757900 -19.271812 -19.271812 0.0012146241 0.00027702124 0.0042973227 -0.00093047149 -19.271812 0 1758000 -19.271812 -19.271812 -0.0010637313 -0.0014776126 -0.0014299668 -0.00028361453 -19.271812 0 1758100 -19.271812 -19.271812 -0.00021976142 -0.00066644176 -3.7760706e-05 4.4918208e-05 -19.271812 0 1758200 -19.271812 -19.271812 -6.4298839e-05 -9.7219412e-05 -1.1371536e-05 -8.4305568e-05 -19.271812 0 1758300 -19.271812 -19.271812 -5.305958e-06 5.0948759e-06 3.0755372e-06 -2.4088287e-05 -19.271812 0 1758400 -19.271812 -19.271812 -5.6481105e-06 -9.5563241e-06 -9.2853029e-06 1.8972955e-06 -19.271812 0 1758500 -19.271812 -19.271812 3.4622523e-08 5.0028134e-08 3.915356e-08 1.4685875e-08 -19.271812 0 1758600 -19.271812 -19.271812 -1.1660373e-10 -1.768859e-10 -2.6259971e-10 8.9674428e-11 -19.271812 0 1758619 -19.271812 -19.271812 4.9625824e-11 -8.9607759e-11 1.4380073e-10 9.4684502e-11 -19.271812 0 Loop time of 7.77613 on 1 procs for 1335 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2717400022 -19.2718121415 -19.2718121415 Force two-norm initial, final = 0.046781 1.28449e-12 Force max component initial, final = 0.0422857 6.0448e-13 Final line search alpha, max atom move = 1 6.0448e-13 Iterations, force evaluations = 1335 2666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5167 | 7.5167 | 7.5167 | 0.0 | 96.66 Neigh | 0.0064237 | 0.0064237 | 0.0064237 | 0.0 | 0.08 Comm | 0.067259 | 0.067259 | 0.067259 | 0.0 | 0.86 Output | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.01 Modify | 0.0021412 | 0.0021412 | 0.0021412 | 0.0 | 0.03 Other | | 0.1832 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44066 ave 44066 max 44066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44066 Ave neighs/atom = 379.879 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1758619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758619 -19.276334 -19.276334 -5.4154903 3.83192 -5.1829505 -14.895441 -19.276334 0 1758700 -19.276493 -19.276493 0.13776307 0.035598176 0.22169529 0.15599576 -19.276493 0 1758800 -19.276494 -19.276494 -0.074263411 -0.067427588 -0.043126126 -0.11223652 -19.276494 0 1758900 -19.276494 -19.276494 -0.025643369 -0.025596389 -0.047208466 -0.0041252531 -19.276494 0 1759000 -19.276494 -19.276494 0.1544226 0.22059303 0.1323992 0.11027557 -19.276494 0 1759100 -19.276494 -19.276494 0.0025119402 0.00020898947 0.0012421805 0.0060846506 -19.276494 0 1759200 -19.276494 -19.276494 7.8857779e-06 0.00010187226 -0.00024160159 0.00016338666 -19.276494 0 1759277 -19.276494 -19.276494 3.6502221e-07 -7.1869607e-07 -6.8459234e-07 2.498355e-06 -19.276494 0 Loop time of 3.9126 on 1 procs for 658 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2763335063 -19.2764942372 -19.2764942372 Force two-norm initial, final = 0.0692635 1.15727e-08 Force max component initial, final = 0.0626133 1.05022e-08 Final line search alpha, max atom move = 1 1.05022e-08 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7636 | 3.7636 | 3.7636 | 0.0 | 96.19 Neigh | 0.020152 | 0.020152 | 0.020152 | 0.0 | 0.52 Comm | 0.035469 | 0.035469 | 0.035469 | 0.0 | 0.91 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.001204 | 0.001204 | 0.001204 | 0.0 | 0.03 Other | | 0.092 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44042 ave 44042 max 44042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44042 Ave neighs/atom = 379.672 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1759277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759277 -19.282235 -19.282235 -7.0471095 4.8796716 -7.0073556 -19.013644 -19.282235 0 1759300 -19.282468 -19.282468 0.11464209 0.055111291 0.16537476 0.12344021 -19.282468 0 1759400 -19.282493 -19.282493 0.19191338 0.30780428 -0.19075263 0.45868849 -19.282493 0 1759500 -19.282496 -19.282496 -0.14801069 -0.00092158639 -0.17750462 -0.26560586 -19.282496 0 1759600 -19.282497 -19.282497 -0.20442901 -0.21403914 -0.44831336 0.049065466 -19.282497 0 1759700 -19.282498 -19.282498 -0.032202002 -0.070299035 -0.091847671 0.065540701 -19.282498 0 1759800 -19.282498 -19.282498 -0.0062514041 -0.0080341674 -0.0064021972 -0.0043178479 -19.282498 0 1759900 -19.282498 -19.282498 -0.0076819974 -0.0045600947 -0.0071500105 -0.011335887 -19.282498 0 1760000 -19.282498 -19.282498 -0.0002705889 -0.0010661777 0.00090033544 -0.00064592448 -19.282498 0 1760100 -19.282498 -19.282498 4.9742936e-06 2.3794388e-06 1.1304229e-05 1.2392128e-06 -19.282498 0 1760195 -19.282498 -19.282498 2.002752e-08 1.8558044e-08 -2.0851831e-08 6.2376347e-08 -19.282498 0 Loop time of 5.35844 on 1 procs for 918 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2822346821 -19.2824984885 -19.2824984885 Force two-norm initial, final = 0.0889076 4.84893e-10 Force max component initial, final = 0.0799108 2.62166e-10 Final line search alpha, max atom move = 0.5 1.31083e-10 Iterations, force evaluations = 918 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1582 | 5.1582 | 5.1582 | 0.0 | 96.26 Neigh | 0.024876 | 0.024876 | 0.024876 | 0.0 | 0.46 Comm | 0.047987 | 0.047987 | 0.047987 | 0.0 | 0.90 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0014489 | 0.0014489 | 0.0014489 | 0.0 | 0.03 Other | | 0.1256 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43848 ave 43848 max 43848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43848 Ave neighs/atom = 378 Neighbor list builds = 27 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1760195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760195 -19.289029 -19.289029 -7.8337774 6.4238466 -8.6290393 -21.29614 -19.289029 0 1760200 -19.28921 -19.28921 9.494692 29.071691 7.194479 -7.7820936 -19.28921 0 1760300 -19.289369 -19.289369 -0.00022034623 0.05385023 0.23129769 -0.28580896 -19.289369 0 1760400 -19.289371 -19.289371 -0.0092169995 0.01238456 0.00075516664 -0.040790725 -19.289371 0 1760500 -19.289371 -19.289371 -0.042949857 -0.028146798 -0.047065033 -0.053637739 -19.289371 0 1760600 -19.289372 -19.289372 0.033897262 0.074579749 0.012450737 0.014661301 -19.289372 0 1760700 -19.289372 -19.289372 0.0019547416 0.0019999778 0.00032420783 0.003540039 -19.289372 0 1760800 -19.289372 -19.289372 0.00011469807 -0.00065836521 0.00038084975 0.00062160965 -19.289372 0 1760900 -19.289372 -19.289372 -3.5750738e-05 -3.9128638e-05 -3.2679079e-05 -3.5444498e-05 -19.289372 0 1760990 -19.289372 -19.289372 0.00019210906 0.00044020492 0.00012071713 1.5405138e-05 -19.289372 0 Loop time of 4.6472 on 1 procs for 795 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2890287459 -19.289371637 -19.289371637 Force two-norm initial, final = 0.101728 1.92059e-06 Force max component initial, final = 0.0894843 1.84901e-06 Final line search alpha, max atom move = 1 1.84901e-06 Iterations, force evaluations = 795 1587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4569 | 4.4569 | 4.4569 | 0.0 | 95.90 Neigh | 0.035666 | 0.035666 | 0.035666 | 0.0 | 0.77 Comm | 0.043343 | 0.043343 | 0.043343 | 0.0 | 0.93 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0012472 | 0.0012472 | 0.0012472 | 0.0 | 0.03 Other | | 0.1099 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43608 ave 43608 max 43608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43608 Ave neighs/atom = 375.931 Neighbor list builds = 41 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1760990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760990 -19.295993 -19.295993 -8.0525463 7.7708403 -10.159328 -21.769151 -19.295993 0 1761000 -19.296229 -19.296229 -0.081256147 2.5473304 -1.8772408 -0.91385803 -19.296229 0 1761100 -19.296346 -19.296346 0.032827785 0.66814546 0.26950325 -0.83916535 -19.296346 0 1761200 -19.296348 -19.296348 0.02187702 0.0058794849 0.047524853 0.012226723 -19.296348 0 1761300 -19.296348 -19.296348 -0.010765138 -0.0026945527 -0.020658249 -0.0089426113 -19.296348 0 1761400 -19.296348 -19.296348 0.00035895118 6.36893e-06 0.00053509818 0.00053538642 -19.296348 0 1761500 -19.296348 -19.296348 4.5499464e-05 0.00013065486 0.00010839627 -0.00010255274 -19.296348 0 1761513 -19.296348 -19.296348 -1.9609569e-05 -4.2536865e-05 6.5701547e-05 -8.1993388e-05 -19.296348 0 Loop time of 3.07079 on 1 procs for 523 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2959933269 -19.296348489 -19.296348489 Force two-norm initial, final = 0.1075 5.15522e-07 Force max component initial, final = 0.0914497 3.44465e-07 Final line search alpha, max atom move = 1 3.44465e-07 Iterations, force evaluations = 523 1045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9312 | 2.9312 | 2.9312 | 0.0 | 95.45 Neigh | 0.035868 | 0.035868 | 0.035868 | 0.0 | 1.17 Comm | 0.029781 | 0.029781 | 0.029781 | 0.0 | 0.97 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.03 Other | | 0.07287 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43600 ave 43600 max 43600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43600 Ave neighs/atom = 375.862 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1761513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761513 -19.301942 -19.301942 -6.6054472 9.4158179 -11.277102 -17.955058 -19.301942 0 1761600 -19.302193 -19.302193 -0.012006124 -1.3927471 1.8427942 -0.48606553 -19.302193 0 1761700 -19.302195 -19.302195 0.0040618712 -0.006750532 0.031205082 -0.012268936 -19.302195 0 1761800 -19.302195 -19.302195 -0.00046483494 0.0010365877 -0.0019700484 -0.00046104416 -19.302195 0 1761900 -19.302195 -19.302195 0.00016079686 5.8507558e-05 -3.5325696e-05 0.00045920871 -19.302195 0 1762000 -19.302195 -19.302195 0.0002972056 0.00019035828 0.00026396855 0.00043728996 -19.302195 0 1762100 -19.302195 -19.302195 2.8969913e-06 2.4524436e-06 2.6619259e-06 3.5766045e-06 -19.302195 0 1762178 -19.302195 -19.302195 1.4164476e-05 1.2756061e-05 1.053673e-05 1.9200639e-05 -19.302195 0 Loop time of 3.8398 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.30194165 -19.3021952168 -19.3021952168 Force two-norm initial, final = 0.0985473 1.0652e-07 Force max component initial, final = 0.075409 8.06449e-08 Final line search alpha, max atom move = 1 8.06449e-08 Iterations, force evaluations = 665 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6853 | 3.6853 | 3.6853 | 0.0 | 95.98 Neigh | 0.026258 | 0.026258 | 0.026258 | 0.0 | 0.68 Comm | 0.03572 | 0.03572 | 0.03572 | 0.0 | 0.93 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.0010817 | 0.0010817 | 0.0010817 | 0.0 | 0.03 Other | | 0.09128 | | | 2.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43632 ave 43632 max 43632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43632 Ave neighs/atom = 376.138 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1762178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762178 -19.305185 -19.305185 -3.4547834 10.95962 -11.708299 -9.6156708 -19.305185 0 1762200 -19.305258 -19.305258 0.037242079 -0.59936767 0.25536938 0.45572453 -19.305258 0 1762300 -19.305266 -19.305266 -0.017499951 -0.035990113 -0.016445366 -6.4373193e-05 -19.305266 0 1762400 -19.305266 -19.305266 0.0013170213 0.017904367 0.00030269515 -0.014255999 -19.305266 0 1762500 -19.305266 -19.305266 0.018928997 0.019788329 0.0095142393 0.027484422 -19.305266 0 1762600 -19.305266 -19.305266 -0.0011668746 -0.0022443205 0.00086310083 -0.0021194043 -19.305266 0 1762700 -19.305266 -19.305266 -0.0015289111 -0.0078603197 -0.0026997303 0.0059733166 -19.305266 0 1762800 -19.305266 -19.305266 0.0010683416 0.00059798373 2.2514746e-05 0.0025845265 -19.305266 0 1762900 -19.305266 -19.305266 -7.5067267e-05 -0.0022097187 0.002483086 -0.00049856911 -19.305266 0 1762913 -19.305266 -19.305266 -9.2781842e-06 3.6728463e-05 5.5800427e-05 -0.00012036344 -19.305266 0 Loop time of 4.25807 on 1 procs for 735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.30518502 -19.305266205 -19.305266205 Force two-norm initial, final = 0.0789216 1.49575e-06 Force max component initial, final = 0.049164 5.05433e-07 Final line search alpha, max atom move = 0.5 2.52717e-07 Iterations, force evaluations = 735 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1068 | 4.1068 | 4.1068 | 0.0 | 96.45 Neigh | 0.011273 | 0.011273 | 0.011273 | 0.0 | 0.26 Comm | 0.0378 | 0.0378 | 0.0378 | 0.0 | 0.89 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 0.03 Other | | 0.1008 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43664 ave 43664 max 43664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43664 Ave neighs/atom = 376.414 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1762913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762913 -19.303893 -19.303893 1.6894912 12.033979 -11.152938 4.1874323 -19.303893 0 1763000 -19.303916 -19.303916 -0.091801841 -0.040547474 -0.19254183 -0.04231622 -19.303916 0 1763100 -19.303917 -19.303917 -0.046850387 -0.063348722 -0.049015415 -0.028187024 -19.303917 0 1763200 -19.303917 -19.303917 -0.078173113 -0.081381802 -0.04315122 -0.10998632 -19.303917 0 1763300 -19.303917 -19.303917 0.0060971822 -0.0092570742 -0.0024259708 0.029974592 -19.303917 0 1763400 -19.303917 -19.303917 -0.011061927 -0.0036348031 -0.014716918 -0.01483406 -19.303917 0 1763500 -19.303917 -19.303917 4.2383775e-05 0.00099497488 0.0044358624 -0.005303686 -19.303917 0 1763600 -19.303917 -19.303917 0.0030140675 0.0012987962 0.0046473536 0.0030960527 -19.303917 0 1763700 -19.303917 -19.303917 0.0002183066 0.00033353632 0.00063704538 -0.00031566191 -19.303917 0 1763800 -19.303917 -19.303917 -4.3215691e-06 0.00012319592 0.00012661542 -0.00026277605 -19.303917 0 1763900 -19.303917 -19.303917 9.3184026e-06 3.6765721e-05 4.4697596e-05 -5.3508109e-05 -19.303917 0 1763944 -19.303917 -19.303917 -4.9990158e-05 -3.7466845e-05 -4.6268598e-05 -6.6235032e-05 -19.303917 0 Loop time of 5.973 on 1 procs for 1031 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3038929191 -19.3039169805 -19.3039169805 Force two-norm initial, final = 0.0711823 3.79545e-07 Force max component initial, final = 0.0505266 2.78096e-07 Final line search alpha, max atom move = 1 2.78096e-07 Iterations, force evaluations = 1031 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7697 | 5.7697 | 5.7697 | 0.0 | 96.60 Neigh | 0.004873 | 0.004873 | 0.004873 | 0.0 | 0.08 Comm | 0.053663 | 0.053663 | 0.053663 | 0.0 | 0.90 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.01 Modify | 0.0017283 | 0.0017283 | 0.0017283 | 0.0 | 0.03 Other | | 0.1427 | | | 2.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43624 ave 43624 max 43624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43624 Ave neighs/atom = 376.069 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1763944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763944 -19.296955 -19.296955 8.135947 11.988185 -9.6143516 22.034008 -19.296955 0 1764000 -19.297283 -19.297283 0.14162936 -0.13912127 -0.026907793 0.59091715 -19.297283 0 1764100 -19.297293 -19.297293 0.083847178 -0.053454493 0.25809802 0.046898008 -19.297293 0 1764200 -19.297294 -19.297294 0.066312912 0.25957944 -0.0054427046 -0.055197998 -19.297294 0 1764300 -19.297295 -19.297295 -0.0038808117 0.25510776 -0.091916919 -0.17483327 -19.297295 0 1764400 -19.297295 -19.297295 -0.0078608498 -0.0086098249 -0.0042607268 -0.010711998 -19.297295 0 1764500 -19.297295 -19.297295 0.003995537 -0.0008078673 0.0055410569 0.0072534215 -19.297295 0 1764600 -19.297295 -19.297295 -0.00024255042 -0.0001008433 -0.00040265 -0.00022415796 -19.297295 0 1764650 -19.297295 -19.297295 1.4181892e-08 3.4023403e-07 -3.8176059e-07 8.4072236e-08 -19.297295 0 Loop time of 4.20539 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2969546626 -19.2972952592 -19.2972952592 Force two-norm initial, final = 0.114266 7.78676e-08 Force max component initial, final = 0.0925175 1.55672e-08 Final line search alpha, max atom move = 0.5 7.7836e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0449 | 4.0449 | 4.0449 | 0.0 | 96.18 Neigh | 0.021489 | 0.021489 | 0.021489 | 0.0 | 0.51 Comm | 0.038318 | 0.038318 | 0.038318 | 0.0 | 0.91 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.0012059 | 0.0012059 | 0.0012059 | 0.0 | 0.03 Other | | 0.09929 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43664 ave 43664 max 43664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43664 Ave neighs/atom = 376.414 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1764650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764650 -19.284892 -19.284892 14.506596 10.746914 -7.2957159 40.068591 -19.284892 0 1764700 -19.285873 -19.285873 -0.48547696 1.7320474 -0.20882602 -2.9796523 -19.285873 0 1764800 -19.285927 -19.285927 0.20894932 0.04462181 0.82040254 -0.23817639 -19.285927 0 1764900 -19.285929 -19.285929 0.023037311 -0.030543468 -0.0086329245 0.10828833 -19.285929 0 1765000 -19.285931 -19.285931 0.038048686 0.087749485 0.080485331 -0.054088758 -19.285931 0 1765100 -19.285932 -19.285932 0.0093967671 0.011147662 0.0090815942 0.0079610448 -19.285932 0 1765200 -19.285932 -19.285932 -0.0061900962 -0.011474274 -0.0012851775 -0.0058108375 -19.285932 0 1765300 -19.285932 -19.285932 0.0028558538 0.0090760109 -0.0028669303 0.0023584808 -19.285932 0 1765400 -19.285932 -19.285932 0.00089801306 4.7619865e-05 0.0017637094 0.00088270996 -19.285932 0 1765500 -19.285932 -19.285932 1.3296002e-06 8.0657493e-05 -6.0580345e-05 -1.6088347e-05 -19.285932 0 1765600 -19.285932 -19.285932 -1.1883458e-07 -7.7096481e-08 3.9011866e-08 -3.1841912e-07 -19.285932 0 1765627 -19.285932 -19.285932 -2.009831e-09 2.4006643e-09 -2.1414582e-07 2.0571566e-07 -19.285932 0 Loop time of 5.6491 on 1 procs for 977 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2848924541 -19.2859315086 -19.2859315086 Force two-norm initial, final = 0.179952 1.42412e-09 Force max component initial, final = 0.168279 8.99834e-10 Final line search alpha, max atom move = 1 8.99834e-10 Iterations, force evaluations = 977 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4049 | 5.4049 | 5.4049 | 0.0 | 95.68 Neigh | 0.054925 | 0.054925 | 0.054925 | 0.0 | 0.97 Comm | 0.054771 | 0.054771 | 0.054771 | 0.0 | 0.97 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.0015645 | 0.0015645 | 0.0015645 | 0.0 | 0.03 Other | | 0.1326 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43608 ave 43608 max 43608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43608 Ave neighs/atom = 375.931 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1765627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765627 -19.269659 -19.269659 19.216085 8.2742236 -4.9316114 54.305644 -19.269659 0 1765700 -19.271384 -19.271384 2.6108122 -1.3684371 7.080061 2.1208126 -19.271384 0 1765800 -19.271431 -19.271431 -0.018515612 0.2670356 -0.33066019 0.0080777546 -19.271431 0 1765900 -19.271431 -19.271431 -0.081076787 -0.12997238 -0.30019158 0.18693361 -19.271431 0 1766000 -19.271432 -19.271432 0.19298604 0.21673795 0.1311773 0.23104289 -19.271432 0 1766100 -19.271432 -19.271432 -0.026853399 -0.02680613 -0.032910173 -0.020843893 -19.271432 0 1766200 -19.271432 -19.271432 0.0022377566 0.0023823256 0.002330331 0.0020006133 -19.271432 0 1766300 -19.271432 -19.271432 -0.00016732511 -0.00014264884 -0.00026485567 -9.4470834e-05 -19.271432 0 1766333 -19.271432 -19.271432 -9.0913391e-08 3.9972864e-06 -1.0391756e-06 -3.230851e-06 -19.271432 0 Loop time of 4.15077 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2696587529 -19.2714322054 -19.2714322054 Force two-norm initial, final = 0.235844 2.36163e-07 Force max component initial, final = 0.228159 6.01053e-08 Final line search alpha, max atom move = 0.5 3.00527e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.946 | 3.946 | 3.946 | 0.0 | 95.07 Neigh | 0.065915 | 0.065915 | 0.065915 | 0.0 | 1.59 Comm | 0.04066 | 0.04066 | 0.04066 | 0.0 | 0.98 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.00 Modify | 0.0011787 | 0.0011787 | 0.0011787 | 0.0 | 0.03 Other | | 0.09681 | | | 2.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43554 ave 43554 max 43554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43554 Ave neighs/atom = 375.466 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1766333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766333 -19.253436 -19.253436 21.380965 5.4648704 -2.9811736 61.659198 -19.253436 0 1766400 -19.255568 -19.255568 0.44263447 -1.5256301 1.9093208 0.94421269 -19.255568 0 1766500 -19.255632 -19.255632 -0.22716057 -0.25881683 -0.83797735 0.41531247 -19.255632 0 1766600 -19.255633 -19.255633 0.25623634 0.25933323 0.15520694 0.35416886 -19.255633 0 1766700 -19.255634 -19.255634 0.0043211889 0.014937267 0.019567278 -0.021540979 -19.255634 0 1766800 -19.255634 -19.255634 -0.00053199244 0.0053581319 -0.00042922879 -0.0065248805 -19.255634 0 1766900 -19.255634 -19.255634 -0.00087717057 -0.001783008 0.019735617 -0.020584121 -19.255634 0 1767000 -19.255634 -19.255634 -0.003244144 0.0065316166 0.0044485066 -0.020712555 -19.255634 0 1767100 -19.255634 -19.255634 -0.0031625158 -0.0097491466 0.016085084 -0.015823485 -19.255634 0 1767200 -19.255634 -19.255634 -0.0051793709 -0.0085875557 0.00076550454 -0.0077160617 -19.255634 0 1767300 -19.255634 -19.255634 -0.0046304338 -0.003617773 -0.005914901 -0.0043586273 -19.255634 0 1767400 -19.255634 -19.255634 -8.6251053e-05 0.00015658882 -0.0004901814 7.4839424e-05 -19.255634 0 1767500 -19.255634 -19.255634 -2.8683885e-05 -3.054159e-05 -1.9261549e-05 -3.6248516e-05 -19.255634 0 1767600 -19.255634 -19.255634 -1.325992e-06 -4.07112e-06 -1.4828363e-06 1.5759803e-06 -19.255634 0 1767700 -19.255634 -19.255634 -2.4712097e-08 4.8932446e-08 2.8218028e-08 -1.5128677e-07 -19.255634 0 1767780 -19.255634 -19.255634 5.600686e-10 1.3168091e-09 -9.1553079e-10 1.2789275e-09 -19.255634 0 Loop time of 8.60114 on 1 procs for 1447 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2534362659 -19.2556339308 -19.2556339308 Force two-norm initial, final = 0.265127 1.47036e-11 Force max component initial, final = 0.259188 5.53916e-12 Final line search alpha, max atom move = 0.5 2.76958e-12 Iterations, force evaluations = 1447 2892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2424 | 8.2424 | 8.2424 | 0.0 | 95.83 Neigh | 0.073703 | 0.073703 | 0.073703 | 0.0 | 0.86 Comm | 0.080065 | 0.080065 | 0.080065 | 0.0 | 0.93 Output | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.00 Modify | 0.0023983 | 0.0023983 | 0.0023983 | 0.0 | 0.03 Other | | 0.2022 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 85 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1767780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767780 -19.237725 -19.237725 21.442675 2.6059472 -1.6084114 63.330489 -19.237725 0 1767800 -19.239649 -19.239649 -0.89933747 -3.1228972 -0.31771178 0.74259659 -19.239649 0 1767900 -19.239968 -19.239968 -0.54331263 0.066747802 -1.4700393 -0.22664645 -19.239968 0 1768000 -19.239977 -19.239977 0.014229556 0.03788442 0.15130392 -0.14649967 -19.239977 0 1768100 -19.239978 -19.239978 0.057537136 -0.20516929 0.17538353 0.20239717 -19.239978 0 1768200 -19.239982 -19.239982 -0.0070056426 0.0013390275 -0.027549731 0.005193776 -19.239982 0 1768300 -19.239982 -19.239982 -0.00033370729 0.0018894642 -0.00024259421 -0.0026479919 -19.239982 0 1768400 -19.239982 -19.239982 0.0012507859 -0.00053599728 0.0024724306 0.0018159244 -19.239982 0 1768499 -19.239982 -19.239982 -0.00068776747 -0.00042958487 -0.0002730444 -0.0013606731 -19.239982 0 Loop time of 4.21689 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2377251424 -19.2399821913 -19.2399821913 Force two-norm initial, final = 0.271293 6.46226e-06 Force max component initial, final = 0.266371 5.72265e-06 Final line search alpha, max atom move = 1 5.72265e-06 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0084 | 4.0084 | 4.0084 | 0.0 | 95.06 Neigh | 0.067832 | 0.067832 | 0.067832 | 0.0 | 1.61 Comm | 0.040805 | 0.040805 | 0.040805 | 0.0 | 0.97 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 0.03 Other | | 0.09852 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 80 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1768499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768499 -19.223339 -19.223339 20.043902 0.29582127 -0.71269822 60.548583 -19.223339 0 1768500 -19.223445 -19.223445 -11.450875 -14.332094 -14.132727 -5.8878032 -19.223445 0 1768600 -19.225347 -19.225347 -0.81250346 -2.8705885 0.025853625 0.40722445 -19.225347 0 1768700 -19.225376 -19.225376 -0.088842016 -0.077595113 -0.07198539 -0.11694554 -19.225376 0 1768800 -19.225376 -19.225376 -0.02457281 -0.06261314 -0.025664767 0.014559477 -19.225376 0 1768900 -19.225376 -19.225376 -0.0029436653 -0.0016765815 -0.0041640353 -0.0029903791 -19.225376 0 1769000 -19.225376 -19.225376 -3.4990077e-05 -7.5431179e-05 -4.3096086e-05 1.3557035e-05 -19.225376 0 1769100 -19.225376 -19.225376 -2.0828505e-07 -5.1459789e-06 -6.1908209e-07 5.1402058e-06 -19.225376 0 1769200 -19.225376 -19.225376 5.8316504e-08 6.3045888e-08 3.9802282e-08 7.2101341e-08 -19.225376 0 1769213 -19.225376 -19.225376 7.8648515e-10 4.7490867e-10 1.4401951e-09 4.4435167e-10 -19.225376 0 Loop time of 4.16397 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2233394038 -19.2253761644 -19.2253761644 Force two-norm initial, final = 0.259149 5.89958e-11 Force max component initial, final = 0.25483 1.35162e-11 Final line search alpha, max atom move = 0.5 6.75808e-12 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9687 | 3.9687 | 3.9687 | 0.0 | 95.31 Neigh | 0.059172 | 0.059172 | 0.059172 | 0.0 | 1.42 Comm | 0.038671 | 0.038671 | 0.038671 | 0.0 | 0.93 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.02 Other | | 0.09635 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 67 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1769213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769213 -19.210563 -19.210563 18.186801 -0.93771507 -0.23754314 55.735662 -19.210563 0 1769300 -19.212217 -19.212217 -0.51789224 -0.6046413 -0.014317145 -0.93471828 -19.212217 0 1769400 -19.212273 -19.212273 0.0069036567 0.27087236 -0.37501821 0.12485682 -19.212273 0 1769500 -19.212273 -19.212273 0.015258463 -0.059003668 -0.063277398 0.16805645 -19.212273 0 1769600 -19.212273 -19.212273 0.0042739913 0.0058752374 0.00086527604 0.0060814605 -19.212273 0 1769700 -19.212273 -19.212273 0.00028767932 0.00031213027 0.00036457794 0.00018632976 -19.212273 0 1769800 -19.212273 -19.212273 2.9843703e-06 4.8084536e-06 1.9652031e-06 2.1794543e-06 -19.212273 0 1769900 -19.212273 -19.212273 8.3156357e-08 8.5223557e-08 6.4742634e-08 9.9502881e-08 -19.212273 0 1769919 -19.212273 -19.212273 9.4025443e-10 -1.1259042e-09 3.4791771e-09 4.6749038e-10 -19.212273 0 Loop time of 4.21038 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2105631253 -19.2122733341 -19.2122733341 Force two-norm initial, final = 0.238565 2.87757e-10 Force max component initial, final = 0.234716 6.2128e-11 Final line search alpha, max atom move = 0.5 3.1064e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9985 | 3.9985 | 3.9985 | 0.0 | 94.97 Neigh | 0.067765 | 0.067765 | 0.067765 | 0.0 | 1.61 Comm | 0.042256 | 0.042256 | 0.042256 | 0.0 | 1.00 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.0013082 | 0.0013082 | 0.0013082 | 0.0 | 0.03 Other | | 0.1003 | | | 2.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 78 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1769919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769919 -19.199521 -19.199521 15.99088 -1.6326101 0.042760922 49.56249 -19.199521 0 1770000 -19.200825 -19.200825 0.57046346 0.096995328 1.7390655 -0.12467048 -19.200825 0 1770100 -19.200868 -19.200868 0.007814488 0.14691412 -0.035153532 -0.088317129 -19.200868 0 1770200 -19.200868 -19.200868 -0.0056154065 -0.0090652758 0.0022597954 -0.010040739 -19.200868 0 1770300 -19.200869 -19.200869 -0.00083936852 -0.017654867 -0.0076083902 0.022745151 -19.200869 0 1770400 -19.200869 -19.200869 -0.00034328683 -0.00040826071 -0.00044738193 -0.00017421786 -19.200869 0 1770500 -19.200869 -19.200869 -7.2154268e-05 0.00018339238 9.1308026e-05 -0.00049116321 -19.200869 0 1770600 -19.200869 -19.200869 6.9708923e-05 5.4375734e-05 7.8054953e-05 7.6696083e-05 -19.200869 0 1770630 -19.200869 -19.200869 2.6792751e-09 -1.686949e-06 -3.1120569e-07 2.0061925e-06 -19.200869 0 Loop time of 4.15171 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1995205937 -19.2008686087 -19.2008686087 Force two-norm initial, final = 0.212228 1.66299e-08 Force max component initial, final = 0.208841 8.45338e-09 Final line search alpha, max atom move = 0.5 4.22669e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9597 | 3.9597 | 3.9597 | 0.0 | 95.37 Neigh | 0.052815 | 0.052815 | 0.052815 | 0.0 | 1.27 Comm | 0.039848 | 0.039848 | 0.039848 | 0.0 | 0.96 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 0.03 Other | | 0.0981 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 64 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1770630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770630 -19.190165 -19.190165 13.467858 -2.2472252 0.10549997 42.545301 -19.190165 0 1770700 -19.191148 -19.191148 -1.3411125 1.3402364 -1.4101436 -3.9534304 -19.191148 0 1770800 -19.191168 -19.191168 0.17033232 -0.075282897 0.2962789 0.29000095 -19.191168 0 1770900 -19.191168 -19.191168 0.038449388 0.026556168 0.0040466691 0.084745327 -19.191168 0 1771000 -19.191169 -19.191169 0.067444806 -0.13239792 0.27614429 0.058588046 -19.191169 0 1771100 -19.191169 -19.191169 -0.020610984 -0.01967366 -0.013212009 -0.028947284 -19.191169 0 1771200 -19.191169 -19.191169 -0.0015779386 -0.0016963234 -0.0019185945 -0.001118898 -19.191169 0 1771300 -19.191169 -19.191169 -0.0012515676 -0.0019723463 -0.0016010347 -0.00018132183 -19.191169 0 1771343 -19.191169 -19.191169 3.8198637e-06 -8.0374159e-05 -9.173041e-05 0.00018356416 -19.191169 0 Loop time of 4.15743 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.190164934 -19.1911688786 -19.1911688786 Force two-norm initial, final = 0.18237 1.05422e-06 Force max component initial, final = 0.179368 7.73888e-07 Final line search alpha, max atom move = 0.5 3.86944e-07 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9837 | 3.9837 | 3.9837 | 0.0 | 95.82 Neigh | 0.034001 | 0.034001 | 0.034001 | 0.0 | 0.82 Comm | 0.039199 | 0.039199 | 0.039199 | 0.0 | 0.94 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.00 Modify | 0.0012727 | 0.0012727 | 0.0012727 | 0.0 | 0.03 Other | | 0.09904 | | | 2.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1771343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771343 -19.182405 -19.182405 11.113752 -2.4399946 0.21334713 35.567903 -19.182405 0 1771400 -19.183075 -19.183075 -0.21764146 0.97230937 -0.33221363 -1.2930201 -19.183075 0 1771500 -19.183113 -19.183113 0.20257519 0.27944716 -0.052703483 0.38098189 -19.183113 0 1771600 -19.183114 -19.183114 -0.057059805 -0.022912496 0.059413225 -0.20768014 -19.183114 0 1771700 -19.183115 -19.183115 0.0016867279 0.061610399 0.14331826 -0.19986847 -19.183115 0 1771800 -19.183115 -19.183115 0.0010243751 -0.021285804 0.013639975 0.010718954 -19.183115 0 1771848 -19.183115 -19.183115 -0.00039744005 -0.0038119427 0.0021223407 0.00049728182 -19.183115 0 Loop time of 2.97715 on 1 procs for 505 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1824047296 -19.1831146041 -19.1831146041 Force two-norm initial, final = 0.152628 1.93159e-05 Force max component initial, final = 0.150021 1.60853e-05 Final line search alpha, max atom move = 1 1.60853e-05 Iterations, force evaluations = 505 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8307 | 2.8307 | 2.8307 | 0.0 | 95.08 Neigh | 0.046398 | 0.046398 | 0.046398 | 0.0 | 1.56 Comm | 0.029006 | 0.029006 | 0.029006 | 0.0 | 0.97 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.00 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.03 Other | | 0.07011 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1771848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771848 -19.176163 -19.176163 8.9322841 -2.2269217 0.27031235 28.753462 -19.176163 0 1771900 -19.176616 -19.176616 -0.023538797 -0.098939134 -0.08959918 0.11792192 -19.176616 0 1772000 -19.176632 -19.176632 0.24561763 0.27025604 0.27234814 0.19424871 -19.176632 0 1772100 -19.176632 -19.176632 0.024156234 -0.032496002 0.11065942 -0.0056947134 -19.176632 0 1772200 -19.176632 -19.176632 0.0086510729 -0.00086530431 0.0065449982 0.020273525 -19.176632 0 1772300 -19.176633 -19.176633 -0.0012156861 0.0014914994 -0.0019027521 -0.0032358056 -19.176633 0 1772400 -19.176633 -19.176633 0.0015048944 0.00093180938 0.0016153594 0.0019675144 -19.176633 0 1772500 -19.176633 -19.176633 -0.00016012916 -0.00013549409 -0.00023952721 -0.00010536619 -19.176633 0 1772555 -19.176633 -19.176633 3.3284206e-05 3.3244741e-05 3.2385481e-05 3.4222396e-05 -19.176633 0 Loop time of 4.09162 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1761633824 -19.1766325152 -19.1766325152 Force two-norm initial, final = 0.123481 4.83736e-07 Force max component initial, final = 0.121327 1.44404e-07 Final line search alpha, max atom move = 0.5 7.22018e-08 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9231 | 3.9231 | 3.9231 | 0.0 | 95.88 Neigh | 0.032659 | 0.032659 | 0.032659 | 0.0 | 0.80 Comm | 0.038161 | 0.038161 | 0.038161 | 0.0 | 0.93 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.0011952 | 0.0011952 | 0.0011952 | 0.0 | 0.03 Other | | 0.09637 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1772555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772555 -19.171357 -19.171357 6.7210228 -1.9661272 0.035749462 22.093446 -19.171357 0 1772600 -19.171627 -19.171627 -0.11456709 -0.33495958 -0.11490942 0.10616773 -19.171627 0 1772700 -19.171639 -19.171639 0.0026318321 0.0044584594 0.0059175504 -0.0024805135 -19.171639 0 1772800 -19.171639 -19.171639 -0.009928526 -0.012586859 0.0054212231 -0.022619942 -19.171639 0 1772900 -19.171639 -19.171639 0.0057578305 -0.00064818304 0.010945677 0.0069759972 -19.171639 0 1773000 -19.171639 -19.171639 -4.9677599e-05 -1.3021734e-05 -0.00025052543 0.00011451436 -19.171639 0 1773100 -19.171639 -19.171639 -5.5231544e-05 -4.0015128e-06 -4.772178e-05 -0.00011397134 -19.171639 0 1773200 -19.171639 -19.171639 8.9947387e-09 -3.3973245e-06 4.1595281e-06 -7.3521943e-07 -19.171639 0 1773300 -19.171639 -19.171639 -1.0701962e-07 -2.0125669e-07 1.924978e-07 -3.1229996e-07 -19.171639 0 1773400 -19.171639 -19.171639 5.1622659e-08 -1.9383453e-07 -2.7112237e-07 6.1982489e-07 -19.171639 0 1773500 -19.171639 -19.171639 1.0945357e-08 2.5048642e-07 8.5776287e-09 -2.2622798e-07 -19.171639 0 1773597 -19.171639 -19.171639 1.5796328e-10 7.5569465e-09 8.7155846e-11 -7.1702125e-09 -19.171639 0 Loop time of 6.06957 on 1 procs for 1042 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.171356939 -19.1716386482 -19.1716386482 Force two-norm initial, final = 0.0949791 4.69965e-11 Force max component initial, final = 0.093255 3.19063e-11 Final line search alpha, max atom move = 1 3.19063e-11 Iterations, force evaluations = 1042 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8449 | 5.8449 | 5.8449 | 0.0 | 96.30 Neigh | 0.02345 | 0.02345 | 0.02345 | 0.0 | 0.39 Comm | 0.05542 | 0.05542 | 0.05542 | 0.0 | 0.91 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0017033 | 0.0017033 | 0.0017033 | 0.0 | 0.03 Other | | 0.1438 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1773597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773597 -19.167919 -19.167919 4.7319993 -1.429914 -0.0030189878 15.628931 -19.167919 0 1773600 -19.167928 -19.167928 2.5883534 1.4034503 1.157675 5.2039349 -19.167928 0 1773700 -19.168063 -19.168063 -0.33704644 -0.078255365 -0.414366 -0.51851797 -19.168063 0 1773800 -19.168063 -19.168063 0.011393567 0.015548239 0.0029509656 0.015681497 -19.168063 0 1773900 -19.168063 -19.168063 -0.014169691 -0.018522662 -0.013295933 -0.01069048 -19.168063 0 1774000 -19.168063 -19.168063 -0.00094572185 -0.00086726447 -0.0031308838 0.0011609827 -19.168063 0 1774100 -19.168063 -19.168063 -6.3338426e-05 2.3827538e-05 -6.4325865e-05 -0.00014951695 -19.168063 0 1774140 -19.168063 -19.168063 -9.8890247e-05 -0.0001094452 4.3206172e-05 -0.00023043171 -19.168063 0 Loop time of 3.1311 on 1 procs for 543 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.167918532 -19.1680633896 -19.1680633896 Force two-norm initial, final = 0.0672244 1.11148e-06 Force max component initial, final = 0.0659856 9.7289e-07 Final line search alpha, max atom move = 1 9.7289e-07 Iterations, force evaluations = 543 1083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.005 | 3.005 | 3.005 | 0.0 | 95.97 Neigh | 0.01984 | 0.01984 | 0.01984 | 0.0 | 0.63 Comm | 0.029739 | 0.029739 | 0.029739 | 0.0 | 0.95 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.03 Other | | 0.07539 | | | 2.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1774140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774140 -19.165797 -19.165797 2.9895784 -0.88412056 0.15920471 9.6936512 -19.165797 0 1774200 -19.16585 -19.16585 -0.23044309 -0.7175246 -0.092848885 0.11904421 -19.16585 0 1774300 -19.165852 -19.165852 -0.045970471 0.069593437 -0.25948018 0.051975336 -19.165852 0 1774400 -19.165853 -19.165853 0.12159774 0.17138432 0.15494778 0.038461118 -19.165853 0 1774500 -19.165853 -19.165853 -0.082700103 -0.14395025 -0.12757401 0.023423957 -19.165853 0 1774600 -19.165853 -19.165853 0.091464856 0.10450576 0.055011185 0.11487762 -19.165853 0 1774700 -19.165853 -19.165853 -0.0066514168 0.018456931 -0.0075014671 -0.030909714 -19.165853 0 1774800 -19.165853 -19.165853 -0.00057524556 -0.026748378 -0.0055564839 0.030579125 -19.165853 0 1774900 -19.165853 -19.165853 0.0064606197 0.0089976264 -0.0017733552 0.012157588 -19.165853 0 1775000 -19.165853 -19.165853 0.00012691379 1.9205242e-05 0.0001125628 0.00024897332 -19.165853 0 1775100 -19.165853 -19.165853 7.5818793e-05 3.6797075e-05 0.00010969695 8.0962357e-05 -19.165853 0 1775150 -19.165853 -19.165853 2.257059e-05 2.2284228e-05 1.91457e-05 2.6281842e-05 -19.165853 0 Loop time of 5.83362 on 1 procs for 1010 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1657973415 -19.1658533532 -19.1658533532 Force two-norm initial, final = 0.0416926 1.6672e-07 Force max component initial, final = 0.0409343 1.10983e-07 Final line search alpha, max atom move = 1 1.10983e-07 Iterations, force evaluations = 1010 2019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6328 | 5.6328 | 5.6328 | 0.0 | 96.56 Neigh | 0.0080502 | 0.0080502 | 0.0080502 | 0.0 | 0.14 Comm | 0.052249 | 0.052249 | 0.052249 | 0.0 | 0.90 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.01 Modify | 0.0016272 | 0.0016272 | 0.0016272 | 0.0 | 0.03 Other | | 0.1386 | | | 2.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1775150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775150 -19.164976 -19.164976 1.2442351 -0.18297104 0.052268232 3.863408 -19.164976 0 1775200 -19.164985 -19.164985 0.030628694 0.064822912 0.001168814 0.025894356 -19.164985 0 1775300 -19.164985 -19.164985 -0.0075793132 0.0062305354 -0.012827533 -0.016140942 -19.164985 0 1775400 -19.164985 -19.164985 8.3602616e-05 0.00096236852 0.00058893775 -0.0013004984 -19.164985 0 1775500 -19.164985 -19.164985 0.00052339883 0.00084629514 0.00051046177 0.00021343958 -19.164985 0 1775600 -19.164985 -19.164985 -9.0563952e-05 -2.12107e-05 -2.0258286e-05 -0.00023022287 -19.164985 0 1775700 -19.164985 -19.164985 9.9651397e-05 -0.00019922699 6.1717552e-05 0.00043646363 -19.164985 0 1775800 -19.164985 -19.164985 -1.100816e-05 5.9254692e-05 -1.8548015e-05 -7.3731157e-05 -19.164985 0 1775861 -19.164985 -19.164985 5.074708e-08 6.1714134e-06 -4.3178307e-06 -1.7013415e-06 -19.164985 0 Loop time of 4.06801 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.164976318 -19.1649852692 -19.1649852692 Force two-norm initial, final = 0.016564 1.42658e-07 Force max component initial, final = 0.0163163 3.05693e-08 Final line search alpha, max atom move = 0.5 1.52846e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9281 | 3.9281 | 3.9281 | 0.0 | 96.56 Neigh | 0.005105 | 0.005105 | 0.005105 | 0.0 | 0.13 Comm | 0.036337 | 0.036337 | 0.036337 | 0.0 | 0.89 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.0011368 | 0.0011368 | 0.0011368 | 0.0 | 0.03 Other | | 0.09716 | | | 2.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1775861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775861 -19.165428 -19.165428 -0.43550397 0.29123755 0.12571807 -1.7234675 -19.165428 0 1775900 -19.16543 -19.16543 -0.038305108 -0.02828561 0.0023950963 -0.089024812 -19.16543 0 1776000 -19.16543 -19.16543 0.00482057 -0.064861015 0.096459492 -0.017136767 -19.16543 0 1776100 -19.16543 -19.16543 -0.019251486 -0.022605636 -0.0086706191 -0.026478202 -19.16543 0 1776200 -19.16543 -19.16543 0.0036256734 0.0064406119 0.0013052422 0.0031311661 -19.16543 0 1776300 -19.16543 -19.16543 -0.00019816067 -0.00010655724 0.0003155114 -0.00080343616 -19.16543 0 1776400 -19.16543 -19.16543 -8.1459496e-07 -2.9477836e-06 -2.5796786e-06 3.0836773e-06 -19.16543 0 1776458 -19.16543 -19.16543 1.757108e-07 5.6461625e-07 -6.2176596e-07 5.842821e-07 -19.16543 0 Loop time of 3.48924 on 1 procs for 597 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1654284062 -19.1654304589 -19.1654304589 Force two-norm initial, final = 0.00751983 4.41476e-09 Force max component initial, final = 0.00727907 2.62598e-09 Final line search alpha, max atom move = 1 2.62598e-09 Iterations, force evaluations = 597 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3724 | 3.3724 | 3.3724 | 0.0 | 96.65 Neigh | 0.0016069 | 0.0016069 | 0.0016069 | 0.0 | 0.05 Comm | 0.030587 | 0.030587 | 0.030587 | 0.0 | 0.88 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.00 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.03 Other | | 0.08358 | | | 2.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1776458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776458 -19.167159 -19.167159 -2.4090024 0.49838793 -0.22599142 -7.4994038 -19.167159 0 1776500 -19.167192 -19.167192 -0.61281525 -0.51703116 -0.053300029 -1.2681145 -19.167192 0 1776600 -19.167194 -19.167194 -0.0078899655 0.01376392 -0.0097535088 -0.027680308 -19.167194 0 1776700 -19.167194 -19.167194 -0.0025877697 -0.0075330437 0.0014359168 -0.0016661821 -19.167194 0 1776800 -19.167194 -19.167194 -0.010524236 -0.0047549198 -0.0077665698 -0.019051219 -19.167194 0 1776900 -19.167194 -19.167194 -3.6843735e-05 -0.00023935346 -0.0002814113 0.00041023355 -19.167194 0 1777000 -19.167194 -19.167194 -0.00060528128 -0.00063069956 -0.00065026562 -0.00053487867 -19.167194 0 1777100 -19.167194 -19.167194 -6.6538197e-05 5.7936222e-05 6.5739797e-05 -0.00032329061 -19.167194 0 1777164 -19.167194 -19.167194 -3.696714e-07 -9.2564889e-06 7.7919804e-06 3.5549428e-07 -19.167194 0 Loop time of 4.0275 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1671585281 -19.167193718 -19.167193718 Force two-norm initial, final = 0.0322024 3.86401e-07 Force max component initial, final = 0.0316731 1.04621e-07 Final line search alpha, max atom move = 0.5 5.23107e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8826 | 3.8826 | 3.8826 | 0.0 | 96.40 Neigh | 0.0084951 | 0.0084951 | 0.0084951 | 0.0 | 0.21 Comm | 0.037364 | 0.037364 | 0.037364 | 0.0 | 0.93 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.0012503 | 0.0012503 | 0.0012503 | 0.0 | 0.03 Other | | 0.09757 | | | 2.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1777164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777164 -19.170197 -19.170197 -3.9893843 1.1001957 -0.13002235 -12.938326 -19.170197 0 1777200 -19.170296 -19.170296 -0.10439876 0.069183393 0.0060073825 -0.38838706 -19.170296 0 1777300 -19.170304 -19.170304 -0.035606 -0.12165607 -0.0058785543 0.020716621 -19.170304 0 1777400 -19.170304 -19.170304 -0.017510905 0.025373864 0.0093398699 -0.087246449 -19.170304 0 1777500 -19.170304 -19.170304 -0.011957078 0.0059243578 -0.0360881 -0.005707492 -19.170304 0 1777600 -19.170304 -19.170304 3.5031886e-05 0.00028654224 -0.00044922422 0.00026777764 -19.170304 0 1777700 -19.170304 -19.170304 1.1507186e-08 5.3537183e-08 1.8965575e-07 -2.0867138e-07 -19.170304 0 1777800 -19.170304 -19.170304 4.126332e-07 4.3461869e-07 4.7185042e-07 3.3143049e-07 -19.170304 0 1777880 -19.170304 -19.170304 -3.8218074e-09 -1.4302924e-08 5.8099333e-09 -2.9724311e-09 -19.170304 0 Loop time of 4.05449 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1701969472 -19.170303814 -19.170303814 Force two-norm initial, final = 0.05561 1.06182e-10 Force max component initial, final = 0.0546387 6.03907e-11 Final line search alpha, max atom move = 0.5 3.01954e-11 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9117 | 3.9117 | 3.9117 | 0.0 | 96.48 Neigh | 0.0082097 | 0.0082097 | 0.0082097 | 0.0 | 0.20 Comm | 0.03642 | 0.03642 | 0.03642 | 0.0 | 0.90 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.001174 | 0.001174 | 0.001174 | 0.0 | 0.03 Other | | 0.09682 | | | 2.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1777880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777880 -19.174593 -19.174593 -5.6396897 1.5109737 -0.22461052 -18.205432 -19.174593 0 1777900 -19.174778 -19.174778 3.8553177 8.4753838 3.1500537 -0.059484367 -19.174778 0 1778000 -19.174811 -19.174811 0.0013150343 0.018240523 0.002045058 -0.016340478 -19.174811 0 1778100 -19.174811 -19.174811 0.00039398331 0.0020158349 -0.004754079 0.0039201941 -19.174811 0 1778200 -19.174811 -19.174811 -3.2153875e-06 -9.0319694e-06 -2.6189047e-05 2.5574853e-05 -19.174811 0 1778235 -19.174811 -19.174811 4.0104258e-07 5.0515872e-08 6.0594164e-07 5.4667021e-07 -19.174811 0 Loop time of 2.05403 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1745934992 -19.1748113429 -19.1748113429 Force two-norm initial, final = 0.0782461 5.76924e-08 Force max component initial, final = 0.0768691 9.82469e-09 Final line search alpha, max atom move = 0.5 4.91234e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9641 | 1.9641 | 1.9641 | 0.0 | 95.62 Neigh | 0.021304 | 0.021304 | 0.021304 | 0.0 | 1.04 Comm | 0.019591 | 0.019591 | 0.019591 | 0.0 | 0.95 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.03 Other | | 0.04834 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1778235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778235 -19.180413 -19.180413 -7.3328648 1.7749508 -0.18568199 -23.587863 -19.180413 0 1778300 -19.180763 -19.180763 0.41654446 0.74878043 0.26878978 0.23206316 -19.180763 0 1778400 -19.180779 -19.180779 0.1199501 -0.10568177 0.2170694 0.24846268 -19.180779 0 1778500 -19.18078 -19.18078 0.020682366 0.23093377 -0.11054893 -0.058337743 -19.18078 0 1778600 -19.180782 -19.180782 0.0043188817 0.073842663 -0.50500625 0.44412024 -19.180782 0 1778700 -19.180783 -19.180783 0.073345316 0.094528952 0.12561561 -0.00010861523 -19.180783 0 1778800 -19.180783 -19.180783 0.075048319 0.030726605 0.087484586 0.10693377 -19.180783 0 1778900 -19.180783 -19.180783 0.016101807 0.027598884 -0.0027539145 0.023460452 -19.180783 0 1779000 -19.180784 -19.180784 0.0091702705 0.012087372 0.0055203383 0.0099031009 -19.180784 0 1779100 -19.180784 -19.180784 0.00090053186 0.00070426262 0.00044527211 0.0015520609 -19.180784 0 1779200 -19.180784 -19.180784 0.00037788821 -0.0011716207 0.0013372376 0.00096804772 -19.180784 0 1779292 -19.180784 -19.180784 -6.8230129e-07 -5.6050241e-07 -9.7936026e-07 -5.0704118e-07 -19.180784 0 Loop time of 6.19322 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1804127525 -19.1807836289 -19.1807836289 Force two-norm initial, final = 0.101295 3.25169e-07 Force max component initial, final = 0.099572 8.39693e-08 Final line search alpha, max atom move = 0.5 4.19846e-08 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9413 | 5.9413 | 5.9413 | 0.0 | 95.93 Neigh | 0.045219 | 0.045219 | 0.045219 | 0.0 | 0.73 Comm | 0.057576 | 0.057576 | 0.057576 | 0.0 | 0.93 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.0018394 | 0.0018394 | 0.0018394 | 0.0 | 0.03 Other | | 0.147 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1779292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779292 -19.187729 -19.187729 -9.1475738 1.8420255 -0.37127505 -28.913472 -19.187729 0 1779300 -19.188103 -19.188103 1.9280352 -2.0242905 0.96513036 6.8432656 -19.188103 0 1779400 -19.188292 -19.188292 1.6650564 0.49142601 3.7380846 0.76565855 -19.188292 0 1779500 -19.188296 -19.188296 -0.010864203 -0.040756941 0.020876447 -0.012712115 -19.188296 0 1779600 -19.188297 -19.188297 -0.037169745 0.038470823 -0.14816556 -0.0018144944 -19.188297 0 1779700 -19.188297 -19.188297 0.00023819364 -0.0015500318 0.0010180749 0.0012465378 -19.188297 0 1779800 -19.188297 -19.188297 0.0023707764 0.00043645063 0.0039510198 0.0027248589 -19.188297 0 1779811 -19.188297 -19.188297 0.0002141283 0.00018165579 0.00017412429 0.00028660483 -19.188297 0 Loop time of 3.09328 on 1 procs for 519 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1877290352 -19.1882965982 -19.1882965982 Force two-norm initial, final = 0.124053 1.93651e-06 Force max component initial, final = 0.122016 1.20948e-06 Final line search alpha, max atom move = 1 1.20948e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9343 | 2.9343 | 2.9343 | 0.0 | 94.86 Neigh | 0.053269 | 0.053269 | 0.053269 | 0.0 | 1.72 Comm | 0.031406 | 0.031406 | 0.031406 | 0.0 | 1.02 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.03 Other | | 0.0732 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 62 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1779811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779811 -19.196628 -19.196628 -10.746985 1.8475195 -0.12156987 -33.966904 -19.196628 0 1779900 -19.197419 -19.197419 -0.42240043 -0.77983917 0.2096544 -0.69701651 -19.197419 0 1780000 -19.19743 -19.19743 0.093180421 0.35323724 0.022034532 -0.095730508 -19.19743 0 1780100 -19.19743 -19.19743 0.06416466 0.20797686 0.12255903 -0.13804191 -19.19743 0 1780200 -19.197431 -19.197431 0.021385153 -0.14297428 0.065064765 0.14206498 -19.197431 0 1780300 -19.197431 -19.197431 0.0036398971 -0.021134309 0.0083248138 0.023729187 -19.197431 0 1780400 -19.197431 -19.197431 -0.0018255423 -0.0024890613 -0.00044703972 -0.0025405259 -19.197431 0 1780500 -19.197431 -19.197431 0.00015596395 0.00010666956 0.00042310233 -6.188003e-05 -19.197431 0 1780600 -19.197431 -19.197431 -7.0571729e-05 1.1425632e-06 -9.2571117e-05 -0.00012028663 -19.197431 0 1780642 -19.197431 -19.197431 8.6029061e-06 -5.585405e-05 2.884229e-05 5.2820478e-05 -19.197431 0 Loop time of 4.83218 on 1 procs for 831 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1966281394 -19.1974308615 -19.1974308615 Force two-norm initial, final = 0.145636 3.5417e-07 Force max component initial, final = 0.143288 2.35501e-07 Final line search alpha, max atom move = 1 2.35501e-07 Iterations, force evaluations = 831 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.612 | 4.612 | 4.612 | 0.0 | 95.44 Neigh | 0.056588 | 0.056588 | 0.056588 | 0.0 | 1.17 Comm | 0.046904 | 0.046904 | 0.046904 | 0.0 | 0.97 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.0013914 | 0.0013914 | 0.0013914 | 0.0 | 0.03 Other | | 0.1151 | | | 2.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1780642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780642 -19.207179 -19.207179 -12.366718 1.6811938 0.017426293 -38.798773 -19.207179 0 1780700 -19.208182 -19.208182 -1.7563185 -1.9137002 -1.5320613 -1.823194 -19.208182 0 1780800 -19.208251 -19.208251 0.32131167 0.21806652 -0.111804 0.8576725 -19.208251 0 1780900 -19.208252 -19.208252 0.039646485 -0.12945746 0.099947606 0.14844931 -19.208252 0 1781000 -19.208253 -19.208253 0.0034465274 0.005192502 0.0078277925 -0.0026807124 -19.208253 0 1781100 -19.208253 -19.208253 -0.00040804068 -0.0017253771 -0.0027322907 0.0032335458 -19.208253 0 1781200 -19.208253 -19.208253 -0.001244689 -0.001386344 0.0083335237 -0.010681247 -19.208253 0 1781300 -19.208253 -19.208253 -0.00017916102 -0.00043313237 -0.00076619822 0.00066184752 -19.208253 0 1781400 -19.208253 -19.208253 -8.30076e-05 -0.00017931869 -0.0003916563 0.00032195219 -19.208253 0 1781500 -19.208253 -19.208253 8.6679567e-06 8.913148e-06 1.2162993e-05 4.9277295e-06 -19.208253 0 1781600 -19.208253 -19.208253 -3.9097928e-07 -4.7581428e-07 3.4223924e-07 -1.0393628e-06 -19.208253 0 1781700 -19.208253 -19.208253 -1.2496602e-09 -1.2694957e-08 -1.7539855e-08 2.6485831e-08 -19.208253 0 1781723 -19.208253 -19.208253 -1.5782892e-09 7.772588e-10 1.2628527e-09 -6.7749792e-09 -19.208253 0 Loop time of 6.32591 on 1 procs for 1081 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2071791409 -19.2082529412 -19.2082529412 Force two-norm initial, final = 0.16625 2.92675e-11 Force max component initial, final = 0.163598 2.85676e-11 Final line search alpha, max atom move = 1 2.85676e-11 Iterations, force evaluations = 1081 2161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0482 | 6.0482 | 6.0482 | 0.0 | 95.61 Neigh | 0.06448 | 0.06448 | 0.06448 | 0.0 | 1.02 Comm | 0.060535 | 0.060535 | 0.060535 | 0.0 | 0.96 Output | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.01 Modify | 0.0017834 | 0.0017834 | 0.0017834 | 0.0 | 0.03 Other | | 0.1505 | | | 2.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 72 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1781723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781723 -19.219401 -19.219401 -14.170731 0.90296993 0.16589794 -43.581061 -19.219401 0 1781800 -19.220753 -19.220753 -0.30630694 -0.37984078 -0.13216041 -0.40691963 -19.220753 0 1781900 -19.220777 -19.220777 -0.004944267 -0.19157857 -0.086347572 0.26309334 -19.220777 0 1782000 -19.220778 -19.220778 0.030836097 0.0045410706 0.13401838 -0.046051158 -19.220778 0 1782100 -19.220778 -19.220778 0.0029979674 0.0048607866 0.0030347831 0.0010983324 -19.220778 0 1782200 -19.220778 -19.220778 0.0025229758 -0.0028665423 0.0030992472 0.0073362224 -19.220778 0 1782300 -19.220778 -19.220778 0.00090871767 -0.0015385936 0.0039892892 0.0002754574 -19.220778 0 1782400 -19.220778 -19.220778 0.00041443121 0.00084159231 0.00013386405 0.00026783728 -19.220778 0 1782500 -19.220778 -19.220778 -0.00055920632 -0.0011050222 -0.00076644068 0.0001938439 -19.220778 0 1782522 -19.220778 -19.220778 -7.3684502e-05 -0.00079555764 -0.0015535091 0.0021280132 -19.220778 0 Loop time of 4.69354 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2194014913 -19.2207777955 -19.2207777955 Force two-norm initial, final = 0.18655 1.16316e-05 Force max component initial, final = 0.18367 8.9686e-06 Final line search alpha, max atom move = 1 8.9686e-06 Iterations, force evaluations = 799 1595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4652 | 4.4652 | 4.4652 | 0.0 | 95.13 Neigh | 0.067164 | 0.067164 | 0.067164 | 0.0 | 1.43 Comm | 0.047132 | 0.047132 | 0.047132 | 0.0 | 1.00 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.00 Modify | 0.0014215 | 0.0014215 | 0.0014215 | 0.0 | 0.03 Other | | 0.1124 | | | 2.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 81 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1782522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782522 -19.233236 -19.233236 -15.424988 0.025984413 0.54674311 -46.847691 -19.233236 0 1782600 -19.234837 -19.234837 0.5471106 -0.38523588 1.0741476 0.95242011 -19.234837 0 1782700 -19.234886 -19.234886 -0.019998988 0.046867889 -0.20771318 0.10084833 -19.234886 0 1782800 -19.234887 -19.234887 0.056755568 0.11232923 -0.058813534 0.116751 -19.234887 0 1782900 -19.234887 -19.234887 0.015340922 0.0040564194 0.0043786484 0.037587697 -19.234887 0 1783000 -19.234887 -19.234887 -0.013488552 -0.0072268672 -0.01000478 -0.023234008 -19.234887 0 1783100 -19.234887 -19.234887 0.004131665 0.0030361322 0.0035312651 0.0058275976 -19.234887 0 1783200 -19.234887 -19.234887 -0.00073851028 -0.00054827608 -0.00054833466 -0.0011189201 -19.234887 0 1783228 -19.234887 -19.234887 -5.8444526e-06 3.5831746e-05 -4.1573239e-05 -1.1791864e-05 -19.234887 0 Loop time of 4.16653 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2332357582 -19.2348868336 -19.2348868336 Force two-norm initial, final = 0.200536 1.41754e-06 Force max component initial, final = 0.197326 3.49034e-07 Final line search alpha, max atom move = 0.5 1.74517e-07 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.967 | 3.967 | 3.967 | 0.0 | 95.21 Neigh | 0.058866 | 0.058866 | 0.058866 | 0.0 | 1.41 Comm | 0.040573 | 0.040573 | 0.040573 | 0.0 | 0.97 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.0011578 | 0.0011578 | 0.0011578 | 0.0 | 0.03 Other | | 0.09879 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1783228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783228 -19.248354 -19.248354 -16.570804 -1.3799995 0.9571551 -49.289568 -19.248354 0 1783300 -19.250161 -19.250161 0.56725147 0.99764359 0.59398625 0.11012458 -19.250161 0 1783400 -19.250217 -19.250217 -0.016969816 -0.016997002 -0.00086276996 -0.033049676 -19.250217 0 1783500 -19.250218 -19.250218 -0.05057325 -0.018535948 -0.067966767 -0.065217036 -19.250218 0 1783600 -19.250218 -19.250218 0.00056060457 0.00066703039 -0.0022300207 0.003244804 -19.250218 0 1783700 -19.250218 -19.250218 -0.0055941903 -0.020686173 -0.011270573 0.015174175 -19.250218 0 1783789 -19.250218 -19.250218 0.00012549764 8.7813869e-05 1.9982686e-05 0.00026869635 -19.250218 0 Loop time of 3.30428 on 1 procs for 561 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2483538256 -19.2502181328 -19.2502181328 Force two-norm initial, final = 0.211055 1.1986e-06 Force max component initial, final = 0.207486 1.13116e-06 Final line search alpha, max atom move = 1 1.13116e-06 Iterations, force evaluations = 561 1121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1309 | 3.1309 | 3.1309 | 0.0 | 94.75 Neigh | 0.06072 | 0.06072 | 0.06072 | 0.0 | 1.84 Comm | 0.034158 | 0.034158 | 0.034158 | 0.0 | 1.03 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.03 Other | | 0.07742 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1783789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783789 -19.264149 -19.264149 -16.906041 -3.2701183 1.8915536 -49.339557 -19.264149 0 1783800 -19.265667 -19.265667 -14.757502 -18.121743 -14.831128 -11.319636 -19.265667 0 1783900 -19.266039 -19.266039 -0.61831914 -1.7569786 0.41266629 -0.51064513 -19.266039 0 1784000 -19.266046 -19.266046 0.19681973 0.14022666 0.37883703 0.071395493 -19.266046 0 1784100 -19.266046 -19.266046 0.16603849 0.18017879 0.09010596 0.22783072 -19.266046 0 1784200 -19.266049 -19.266049 0.2343207 0.21767015 0.25884709 0.22644485 -19.266049 0 1784300 -19.26605 -19.26605 -0.0079210435 -0.010823052 -0.0048313864 -0.0081086919 -19.26605 0 1784400 -19.26605 -19.26605 -0.0007795757 0.00061387235 -0.0018364479 -0.0011161516 -19.26605 0 1784500 -19.26605 -19.26605 0.00029584729 0.00036527154 0.00070694146 -0.00018467114 -19.26605 0 1784555 -19.26605 -19.26605 -0.0006154949 -0.00028921515 -0.0012931853 -0.00026408425 -19.26605 0 Loop time of 4.54358 on 1 procs for 766 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2641488349 -19.2660496234 -19.2660496234 Force two-norm initial, final = 0.211736 5.89175e-06 Force max component initial, final = 0.207566 5.43714e-06 Final line search alpha, max atom move = 1 5.43714e-06 Iterations, force evaluations = 766 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3191 | 4.3191 | 4.3191 | 0.0 | 95.06 Neigh | 0.07076 | 0.07076 | 0.07076 | 0.0 | 1.56 Comm | 0.045058 | 0.045058 | 0.045058 | 0.0 | 0.99 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.00 Modify | 0.0013404 | 0.0013404 | 0.0013404 | 0.0 | 0.03 Other | | 0.1071 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 Neighbor list builds = 81 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1784555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784555 -19.279429 -19.279429 -16.04602 -5.5886 3.3397733 -45.889233 -19.279429 0 1784600 -19.281013 -19.281013 2.555361 4.1346555 4.4800548 -0.94862732 -19.281013 0 1784700 -19.281096 -19.281096 -0.023239914 -0.00088018832 -0.27061367 0.20177411 -19.281096 0 1784800 -19.281098 -19.281098 -0.10402432 0.18177539 -0.207222 -0.28662635 -19.281098 0 1784900 -19.281099 -19.281099 0.17042577 0.35658935 0.060113612 0.094574336 -19.281099 0 1785000 -19.2811 -19.2811 -0.018387834 -0.045632515 -0.010457809 0.0009268205 -19.2811 0 1785100 -19.2811 -19.2811 0.042551294 -0.00049094594 0.055502649 0.072642179 -19.2811 0 1785200 -19.2811 -19.2811 0.0084324895 -0.01352658 0.014936995 0.023887053 -19.2811 0 1785300 -19.2811 -19.2811 0.026508537 0.038126137 0.057809001 -0.016409528 -19.2811 0 1785400 -19.2811 -19.2811 0.0016363119 0.0023607861 -0.0044297401 0.0069778896 -19.2811 0 1785411 -19.2811 -19.2811 0.00079977607 0.00036232083 0.0013390401 0.00069796733 -19.2811 0 Loop time of 5.06911 on 1 procs for 856 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2794293197 -19.2811004454 -19.2811004454 Force two-norm initial, final = 0.198274 6.79985e-06 Force max component initial, final = 0.192935 5.62654e-06 Final line search alpha, max atom move = 1 5.62654e-06 Iterations, force evaluations = 856 1711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8555 | 4.8555 | 4.8555 | 0.0 | 95.79 Neigh | 0.045281 | 0.045281 | 0.045281 | 0.0 | 0.89 Comm | 0.047376 | 0.047376 | 0.047376 | 0.0 | 0.93 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.0014362 | 0.0014362 | 0.0014362 | 0.0 | 0.03 Other | | 0.1193 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1785411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785411 -19.2925 -19.2925 -13.572058 -8.1591635 5.3487416 -37.905753 -19.2925 0 1785500 -19.293622 -19.293622 0.70669796 0.22820899 1.0121481 0.87973676 -19.293622 0 1785600 -19.293641 -19.293641 -0.40321414 -0.55483061 -0.29663717 -0.35817462 -19.293641 0 1785700 -19.293642 -19.293642 -0.0067848107 -0.018621102 -0.0069035186 0.0051701879 -19.293642 0 1785800 -19.293642 -19.293642 0.00087398147 0.0025202185 0.0018936913 -0.0017919654 -19.293642 0 1785900 -19.293642 -19.293642 -7.6426443e-05 0.00035925884 0.00044806662 -0.0010366048 -19.293642 0 1786000 -19.293642 -19.293642 -0.00014076245 -5.8575355e-05 3.3137085e-05 -0.00039684909 -19.293642 0 1786100 -19.293642 -19.293642 -0.00011817677 -7.3751101e-05 -0.0001057952 -0.00017498399 -19.293642 0 1786120 -19.293642 -19.293642 3.225604e-07 -2.5421764e-06 -6.2104418e-06 9.7202994e-06 -19.293642 0 Loop time of 4.17918 on 1 procs for 709 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2925000482 -19.2936417119 -19.2936417119 Force two-norm initial, final = 0.167318 2.66336e-07 Force max component initial, final = 0.159282 5.19334e-08 Final line search alpha, max atom move = 0.5 2.59667e-08 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9898 | 3.9898 | 3.9898 | 0.0 | 95.47 Neigh | 0.045936 | 0.045936 | 0.045936 | 0.0 | 1.10 Comm | 0.040369 | 0.040369 | 0.040369 | 0.0 | 0.97 Output | 0.0024517 | 0.0024517 | 0.0024517 | 0.0 | 0.06 Modify | 0.0022595 | 0.0022595 | 0.0022595 | 0.0 | 0.05 Other | | 0.09839 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 50 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1786120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786120 -19.301398 -19.301398 -9.5006571 -10.668936 7.8261596 -25.659195 -19.301398 0 1786200 -19.301885 -19.301885 -0.048924498 -0.58603271 0.23556067 0.20369855 -19.301885 0 1786300 -19.301896 -19.301896 -0.33028744 -0.0047319552 -0.37647302 -0.60965734 -19.301896 0 1786400 -19.301898 -19.301898 -0.0654307 -0.0043107359 -0.3997987 0.20781733 -19.301898 0 1786500 -19.3019 -19.3019 -0.017594652 0.02288049 -0.032759947 -0.042904499 -19.3019 0 1786600 -19.301901 -19.301901 -0.020360576 -0.0080235158 -0.044786362 -0.0082718502 -19.301901 0 1786700 -19.301901 -19.301901 -0.0075134355 -0.025091874 0.0015687504 0.00098281729 -19.301901 0 1786800 -19.301901 -19.301901 -0.0023333537 0.00074797157 -0.0047038232 -0.0030442095 -19.301901 0 1786900 -19.301901 -19.301901 -0.00049539195 -0.0002032259 -0.00095734364 -0.00032560632 -19.301901 0 1786999 -19.301901 -19.301901 9.6953456e-05 1.0185143e-05 0.0001154461 0.00016522913 -19.301901 0 Loop time of 4.60559 on 1 procs for 879 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3013981207 -19.3019007076 -19.3019007076 Force two-norm initial, final = 0.123009 1.57956e-06 Force max component initial, final = 0.107774 6.94054e-07 Final line search alpha, max atom move = 1 6.94054e-07 Iterations, force evaluations = 879 1757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4266 | 4.4266 | 4.4266 | 0.0 | 96.11 Neigh | 0.033564 | 0.033564 | 0.033564 | 0.0 | 0.73 Comm | 0.039738 | 0.039738 | 0.039738 | 0.0 | 0.86 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.02 Other | | 0.1047 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1786999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786999 -19.304867 -19.304867 -3.8566711 -11.914885 10.007092 -9.6622195 -19.304867 0 1787000 -19.304879 -19.304879 3.5474078 1.4289347 5.4772454 3.7360433 -19.304879 0 1787100 -19.304944 -19.304944 0.04470043 -0.020025452 -0.039467759 0.1935945 -19.304944 0 1787200 -19.304944 -19.304944 -0.0012897574 -0.011881798 0.0049993394 0.0030131862 -19.304944 0 1787300 -19.304944 -19.304944 -5.0527117e-05 0.00024418503 -6.1656742e-05 -0.00033410964 -19.304944 0 1787400 -19.304944 -19.304944 -0.00015287438 -0.00018776773 -0.00027285225 1.9968537e-06 -19.304944 0 1787432 -19.304944 -19.304944 -8.2766772e-06 -1.6228265e-05 -2.7092108e-05 1.8490342e-05 -19.304944 0 Loop time of 2.26246 on 1 procs for 433 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3048669108 -19.3049441206 -19.3049441206 Force two-norm initial, final = 0.0772983 2.12586e-07 Force max component initial, final = 0.050031 1.13721e-07 Final line search alpha, max atom move = 1 1.13721e-07 Iterations, force evaluations = 433 865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1851 | 2.1851 | 2.1851 | 0.0 | 96.58 Neigh | 0.0063183 | 0.0063183 | 0.0063183 | 0.0 | 0.28 Comm | 0.018865 | 0.018865 | 0.018865 | 0.0 | 0.83 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.02 Other | | 0.05165 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1787432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787432 -19.303137 -19.303137 2.2110258 -11.586444 12.261024 5.9584972 -19.303137 0 1787500 -19.303174 -19.303174 -0.022995069 -0.065803259 0.0049420319 -0.0081239814 -19.303174 0 1787600 -19.303174 -19.303174 -0.094999748 -0.044294278 -0.069243009 -0.17146196 -19.303174 0 1787700 -19.303174 -19.303174 0.0016546871 -0.0031700921 -0.035495539 0.043629692 -19.303174 0 1787800 -19.303175 -19.303175 -0.0049009454 -0.02624361 -0.029388337 0.04092911 -19.303175 0 1787900 -19.303175 -19.303175 0.015565993 0.010172884 0.01208984 0.024435253 -19.303175 0 1788000 -19.303175 -19.303175 0.0042093353 0.0096962779 0.0081694034 -0.0052376755 -19.303175 0 1788100 -19.303175 -19.303175 -0.0040285519 -0.00064372757 -0.0012782938 -0.010163634 -19.303175 0 1788200 -19.303175 -19.303175 -0.0051639442 -0.0036991705 -0.003921851 -0.0078708111 -19.303175 0 1788300 -19.303175 -19.303175 -0.00091750521 -0.00066449634 -0.0011956835 -0.00089233576 -19.303175 0 1788356 -19.303175 -19.303175 -0.00039586206 -1.3901856e-05 -0.00016578891 -0.0010078954 -19.303175 0 Loop time of 4.84748 on 1 procs for 924 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3031371286 -19.3031746521 -19.3031746521 Force two-norm initial, final = 0.0752754 4.3881e-06 Force max component initial, final = 0.0514789 4.23164e-06 Final line search alpha, max atom move = 1 4.23164e-06 Iterations, force evaluations = 924 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.693 | 4.693 | 4.693 | 0.0 | 96.81 Neigh | 0.0039794 | 0.0039794 | 0.0039794 | 0.0 | 0.08 Comm | 0.039638 | 0.039638 | 0.039638 | 0.0 | 0.82 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.02 Other | | 0.1099 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 5 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1788356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788356 -19.307158 -19.307158 -4.8488343 -0.93231288 -0.90186227 -12.712328 -19.307158 0 1788400 -19.307274 -19.307274 -0.019254738 -0.10264513 0.13317537 -0.088294457 -19.307274 0 1788500 -19.307279 -19.307279 -0.46138525 -0.54464514 -0.48266377 -0.35684685 -19.307279 0 1788600 -19.30728 -19.30728 -0.10818593 -0.050648517 -0.15743236 -0.1164769 -19.30728 0 1788700 -19.30728 -19.30728 -0.075946061 -0.095172258 -0.063282638 -0.069383288 -19.30728 0 1788800 -19.30728 -19.30728 0.013893425 0.0191862 0.012489572 0.010004503 -19.30728 0 1788900 -19.30728 -19.30728 0.00051095223 0.00050685908 0.00056917533 0.00045682229 -19.30728 0 1788934 -19.30728 -19.30728 0.00039836229 5.5912569e-05 -7.6481861e-05 0.0012156561 -19.30728 0 Loop time of 3.00878 on 1 procs for 578 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3071578471 -19.3072800841 -19.3072800841 Force two-norm initial, final = 0.0546692 7.64944e-06 Force max component initial, final = 0.0533769 5.10454e-06 Final line search alpha, max atom move = 1 5.10454e-06 Iterations, force evaluations = 578 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8921 | 2.8921 | 2.8921 | 0.0 | 96.12 Neigh | 0.02211 | 0.02211 | 0.02211 | 0.0 | 0.73 Comm | 0.026098 | 0.026098 | 0.026098 | 0.0 | 0.87 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.00 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.02 Other | | 0.06786 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 28 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1788934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788934 -19.302676 -19.302676 5.4897879 -11.343827 13.305449 14.507741 -19.302676 0 1789000 -19.302831 -19.302831 -0.38797152 -0.41074228 -0.32057596 -0.43259633 -19.302831 0 1789100 -19.302836 -19.302836 0.010364917 0.0038534827 0.054183383 -0.026942114 -19.302836 0 1789200 -19.302836 -19.302836 0.0030727402 0.022417608 -0.00056759985 -0.012631787 -19.302836 0 1789300 -19.302836 -19.302836 0.0011669143 -0.00021188058 0.00082047281 0.0028921505 -19.302836 0 1789400 -19.302836 -19.302836 0.0007985633 0.0019970185 -7.9621217e-05 0.00047829263 -19.302836 0 1789500 -19.302836 -19.302836 0.00061342743 0.0010851826 0.0014360106 -0.00068091091 -19.302836 0 1789600 -19.302836 -19.302836 0.0013825306 -0.00047446835 0.0010756438 0.0035464163 -19.302836 0 1789700 -19.302836 -19.302836 -0.00059816567 0.00067019697 -0.00069554569 -0.0017691483 -19.302836 0 1789800 -19.302836 -19.302836 1.7812652e-05 4.9469126e-05 -1.7576418e-05 2.1545247e-05 -19.302836 0 1789847 -19.302836 -19.302836 1.0480724e-06 9.9557172e-07 6.2131106e-07 1.5273346e-06 -19.302836 0 Loop time of 4.80086 on 1 procs for 913 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3026758447 -19.3028357906 -19.3028357906 Force two-norm initial, final = 0.0961431 8.60361e-09 Force max component initial, final = 0.0609072 6.41187e-09 Final line search alpha, max atom move = 1 6.41187e-09 Iterations, force evaluations = 913 1823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6332 | 4.6332 | 4.6332 | 0.0 | 96.51 Neigh | 0.017395 | 0.017395 | 0.017395 | 0.0 | 0.36 Comm | 0.040368 | 0.040368 | 0.040368 | 0.0 | 0.84 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.02 Other | | 0.1088 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1789847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789847 -19.296192 -19.296192 8.3292277 -9.4096671 12.814629 21.582721 -19.296192 0 1789900 -19.296489 -19.296489 0.34119643 1.0619138 0.097933452 -0.13625793 -19.296489 0 1790000 -19.296507 -19.296507 -0.069772984 -0.1081971 -0.16193498 0.060813124 -19.296507 0 1790100 -19.296508 -19.296508 0.40552077 0.7767884 -0.16842696 0.60820087 -19.296508 0 1790200 -19.296508 -19.296508 0.0063677309 0.0059221709 -0.01276132 0.025942342 -19.296508 0 1790300 -19.296508 -19.296508 -0.00067603222 -0.0024046268 -0.002445062 0.0028215922 -19.296508 0 1790400 -19.296508 -19.296508 0.0055730324 0.0043879877 0.0071812687 0.0051498407 -19.296508 0 1790500 -19.296508 -19.296508 -0.0032662684 -0.0047562606 -0.0016677151 -0.0033748295 -19.296508 0 1790600 -19.296508 -19.296508 -0.0028297685 -0.002499471 -0.0014819778 -0.0045078566 -19.296508 0 1790700 -19.296508 -19.296508 0.0014379332 0.00082435014 0.0017809141 0.0017085354 -19.296508 0 1790800 -19.296508 -19.296508 -0.00040101339 -0.00042547736 -0.00034621607 -0.00043134673 -19.296508 0 1790900 -19.296508 -19.296508 4.1431719e-05 4.764718e-05 3.8980341e-05 3.7667637e-05 -19.296508 0 1791000 -19.296508 -19.296508 1.5096408e-06 4.0377994e-08 2.1327625e-06 2.3557818e-06 -19.296508 0 1791100 -19.296508 -19.296508 -1.148166e-08 2.5100365e-08 6.9976691e-09 -6.6543015e-08 -19.296508 0 1791200 -19.296508 -19.296508 5.1225994e-11 -1.4418694e-11 -1.5034343e-10 3.1844011e-10 -19.296508 0 1791204 -19.296508 -19.296508 1.0037546e-10 -7.8915479e-11 5.4019555e-11 3.2602229e-10 -19.296508 0 Loop time of 7.28711 on 1 procs for 1357 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2961921331 -19.2965081872 -19.2965081872 Force two-norm initial, final = 0.113902 1.9402e-12 Force max component initial, final = 0.0906231 1.36885e-12 Final line search alpha, max atom move = 1 1.36885e-12 Iterations, force evaluations = 1357 2711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0324 | 7.0324 | 7.0324 | 0.0 | 96.51 Neigh | 0.028647 | 0.028647 | 0.028647 | 0.0 | 0.39 Comm | 0.060273 | 0.060273 | 0.060273 | 0.0 | 0.83 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.001298 | 0.001298 | 0.001298 | 0.0 | 0.02 Other | | 0.1642 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1791204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791204 -19.289394 -19.289394 8.7093174 -8.046083 10.975439 23.198596 -19.289394 0 1791300 -19.289748 -19.289748 -0.13571059 0.09679402 -0.072546341 -0.43137944 -19.289748 0 1791400 -19.28975 -19.28975 0.023014954 0.19029241 0.017754445 -0.13900199 -19.28975 0 1791500 -19.28975 -19.28975 -0.0048326646 0.0043875033 -0.028091907 0.00920641 -19.28975 0 1791600 -19.28975 -19.28975 -0.00048510852 -0.00078440674 -7.3304817e-05 -0.000597614 -19.28975 0 1791700 -19.28975 -19.28975 -0.00027644351 -0.0015414451 -0.0001334451 0.00084555967 -19.28975 0 1791800 -19.28975 -19.28975 -9.1669946e-06 -3.8548048e-06 7.9712836e-06 -3.1617463e-05 -19.28975 0 1791900 -19.28975 -19.28975 -1.7714835e-06 2.3389557e-06 -7.1260125e-06 -5.2739378e-07 -19.28975 0 1791937 -19.28975 -19.28975 -2.3751978e-06 -2.1082238e-06 -4.7711359e-07 -4.540256e-06 -19.28975 0 Loop time of 3.87197 on 1 procs for 733 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2893939206 -19.2897502554 -19.2897502554 Force two-norm initial, final = 0.114498 4.31863e-08 Force max component initial, final = 0.0974297 1.90672e-08 Final line search alpha, max atom move = 0.5 9.53358e-09 Iterations, force evaluations = 733 1461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7279 | 3.7279 | 3.7279 | 0.0 | 96.28 Neigh | 0.024637 | 0.024637 | 0.024637 | 0.0 | 0.64 Comm | 0.032416 | 0.032416 | 0.032416 | 0.0 | 0.84 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.02 Other | | 0.08618 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43674 ave 43674 max 43674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43674 Ave neighs/atom = 376.5 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1791937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791937 -19.283247 -19.283247 8.0206665 -6.2100332 9.1428887 21.129144 -19.283247 0 1792000 -19.28354 -19.28354 -0.4842532 -0.40648658 -0.43645951 -0.60981351 -19.28354 0 1792100 -19.283546 -19.283546 0.11988972 0.15040766 0.050304378 0.15895711 -19.283546 0 1792200 -19.283546 -19.283546 -0.042682923 -0.061224674 -0.041410706 -0.025413389 -19.283546 0 1792300 -19.283546 -19.283546 0.0052277092 0.051159352 0.017569827 -0.053046051 -19.283546 0 1792400 -19.283546 -19.283546 -0.016319375 -0.018973407 -0.0083949702 -0.021589749 -19.283546 0 1792500 -19.283546 -19.283546 4.8314675e-05 -7.0863536e-05 0.00010967225 0.00010613531 -19.283546 0 1792600 -19.283546 -19.283546 1.6939301e-06 2.6514298e-05 3.2529737e-05 -5.3962245e-05 -19.283546 0 1792605 -19.283546 -19.283546 3.9095463e-05 -0.00018333324 0.00013444569 0.00016617395 -19.283546 0 Loop time of 3.56902 on 1 procs for 668 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2832471864 -19.2835464752 -19.2835464752 Force two-norm initial, final = 0.101631 1.18939e-06 Force max component initial, final = 0.0887593 7.70399e-07 Final line search alpha, max atom move = 1 7.70399e-07 Iterations, force evaluations = 668 1335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4277 | 3.4277 | 3.4277 | 0.0 | 96.04 Neigh | 0.030619 | 0.030619 | 0.030619 | 0.0 | 0.86 Comm | 0.030496 | 0.030496 | 0.030496 | 0.0 | 0.85 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.02 Other | | 0.07942 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44010 ave 44010 max 44010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44010 Ave neighs/atom = 379.397 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1792605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792605 -19.278279 -19.278279 6.3966013 -4.6757759 6.7603112 17.105269 -19.278279 0 1792700 -19.278471 -19.278471 0.16482479 0.18165667 0.011660076 0.30115764 -19.278471 0 1792800 -19.278474 -19.278474 0.046354893 0.24675415 0.19548966 -0.30317912 -19.278474 0 1792900 -19.278477 -19.278477 0.021012575 0.014939819 0.0057413289 0.042356578 -19.278477 0 1793000 -19.278477 -19.278477 -0.0025165245 -0.0082943609 -0.0021606174 0.0029054048 -19.278477 0 1793100 -19.278477 -19.278477 -0.0046848347 -0.0083788906 -0.002280866 -0.0033947476 -19.278477 0 1793148 -19.278477 -19.278477 -0.0014394723 -0.00013370282 -0.0022847976 -0.0018999166 -19.278477 0 Loop time of 2.88373 on 1 procs for 543 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2782787916 -19.278476949 -19.278476949 Force two-norm initial, final = 0.0809469 1.30119e-05 Force max component initial, final = 0.0718718 9.60147e-06 Final line search alpha, max atom move = 1 9.60147e-06 Iterations, force evaluations = 543 1083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7726 | 2.7726 | 2.7726 | 0.0 | 96.15 Neigh | 0.022209 | 0.022209 | 0.022209 | 0.0 | 0.77 Comm | 0.024239 | 0.024239 | 0.024239 | 0.0 | 0.84 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.00 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.02 Other | | 0.06402 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44514 ave 44514 max 44514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44514 Ave neighs/atom = 383.741 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1793148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793148 -19.274779 -19.274779 4.749914 -2.9786456 4.8716487 12.356739 -19.274779 0 1793200 -19.274877 -19.274877 -1.0845881 -1.3628268 -0.60116154 -1.2897758 -19.274877 0 1793300 -19.27488 -19.27488 0.029983699 0.003664145 -0.025671377 0.11195833 -19.27488 0 1793400 -19.274881 -19.274881 0.021826231 0.024153738 -0.037601567 0.078926522 -19.274881 0 1793500 -19.274881 -19.274881 -0.018399634 -0.023354967 -0.052813279 0.020969345 -19.274881 0 1793600 -19.274881 -19.274881 -0.0051181033 -0.008969546 -0.0050542339 -0.0013305299 -19.274881 0 1793700 -19.274881 -19.274881 0.0045146377 0.0038138045 0.0065140616 0.0032160469 -19.274881 0 1793800 -19.274881 -19.274881 -0.0012632423 -0.00030836192 -0.0024388677 -0.0010424972 -19.274881 0 1793864 -19.274881 -19.274881 -4.5503306e-06 -6.6387671e-05 -4.7758645e-05 0.00010049532 -19.274881 0 Loop time of 3.7742 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2747793068 -19.274881057 -19.274881057 Force two-norm initial, final = 0.0580479 1.58452e-06 Force max component initial, final = 0.0519291 4.22325e-07 Final line search alpha, max atom move = 0.5 2.11162e-07 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6443 | 3.6443 | 3.6443 | 0.0 | 96.56 Neigh | 0.012693 | 0.012693 | 0.012693 | 0.0 | 0.34 Comm | 0.031366 | 0.031366 | 0.031366 | 0.0 | 0.83 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.02 Other | | 0.08501 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44546 ave 44546 max 44546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44546 Ave neighs/atom = 384.017 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1793864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793864 -19.272906 -19.272906 2.3366078 -1.8685765 2.3636016 6.5147983 -19.272906 0 1793900 -19.272935 -19.272935 0.2405487 0.2167229 0.29403782 0.21088537 -19.272935 0 1794000 -19.272936 -19.272936 0.041227343 0.036508632 0.044260058 0.042913338 -19.272936 0 1794100 -19.272936 -19.272936 0.011030291 0.015115193 0.0086568336 0.0093188463 -19.272936 0 1794180 -19.272936 -19.272936 0.00019174357 -0.0015372093 0.0011747521 0.00093768788 -19.272936 0 Loop time of 1.6597 on 1 procs for 316 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2729064172 -19.2729359776 -19.2729359776 Force two-norm initial, final = 0.0306318 9.06837e-06 Force max component initial, final = 0.0273822 6.46162e-06 Final line search alpha, max atom move = 1 6.46162e-06 Iterations, force evaluations = 316 631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6033 | 1.6033 | 1.6033 | 0.0 | 96.60 Neigh | 0.0047805 | 0.0047805 | 0.0047805 | 0.0 | 0.29 Comm | 0.013762 | 0.013762 | 0.013762 | 0.0 | 0.83 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.00 Modify | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.02 Other | | 0.0375 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44554 ave 44554 max 44554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44554 Ave neighs/atom = 384.086 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1794180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794180 -19.272696 -19.272696 0.32337134 -0.21280912 0.32010966 0.86281348 -19.272696 0 1794200 -19.272696 -19.272696 0.012734235 0.015978762 0.017428615 0.0047953269 -19.272696 0 1794300 -19.272696 -19.272696 0.023269085 0.039068858 -0.013854153 0.04459255 -19.272696 0 1794400 -19.272696 -19.272696 0.0044052707 -0.0027860227 0.007653768 0.0083480668 -19.272696 0 1794500 -19.272696 -19.272696 0.0036415266 0.0078126803 -0.0027271803 0.0058390799 -19.272696 0 1794600 -19.272696 -19.272696 -0.0021328947 -0.0043861653 -0.0047274439 0.0027149251 -19.272696 0 1794700 -19.272696 -19.272696 1.4652902e-05 0.00012282241 0.00021631254 -0.00029517624 -19.272696 0 1794744 -19.272696 -19.272696 0.00013326846 0.00022977064 3.5871225e-05 0.00013416353 -19.272696 0 Loop time of 2.96278 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2726958538 -19.2726963991 -19.2726963991 Force two-norm initial, final = 0.00403547 1.17648e-06 Force max component initial, final = 0.00362672 9.65823e-07 Final line search alpha, max atom move = 1 9.65823e-07 Iterations, force evaluations = 564 1127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8708 | 2.8708 | 2.8708 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024056 | 0.024056 | 0.024056 | 0.0 | 0.81 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.02 Other | | 0.06728 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44554 ave 44554 max 44554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44554 Ave neighs/atom = 384.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1794744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794744 -19.274156 -19.274156 -1.8415458 1.019372 -1.7469429 -4.7970665 -19.274156 0 1794800 -19.274172 -19.274172 0.01645761 0.054927563 0.021814743 -0.027369477 -19.274172 0 1794900 -19.274172 -19.274172 0.0085915954 -0.0032319594 0.0036659103 0.025340835 -19.274172 0 1795000 -19.274172 -19.274172 0.017398209 0.0093879557 0.0090024582 0.033804213 -19.274172 0 1795100 -19.274172 -19.274172 -0.00043558014 0.020854343 -0.024395751 0.0022346676 -19.274172 0 1795200 -19.274172 -19.274172 -0.00068695565 0.0031213329 -0.0038471356 -0.0013350643 -19.274172 0 1795300 -19.274172 -19.274172 -0.001595102 0.00066780607 -0.0041962876 -0.0012568244 -19.274172 0 1795346 -19.274172 -19.274172 -0.00010487523 0.00019059301 -0.00037283204 -0.00013238667 -19.274172 0 Loop time of 3.17828 on 1 procs for 602 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2741561586 -19.2741720906 -19.2741720906 Force two-norm initial, final = 0.0222103 1.89604e-06 Force max component initial, final = 0.020164 1.56709e-06 Final line search alpha, max atom move = 1 1.56709e-06 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0753 | 3.0753 | 3.0753 | 0.0 | 96.76 Neigh | 0.0047734 | 0.0047734 | 0.0047734 | 0.0 | 0.15 Comm | 0.026038 | 0.026038 | 0.026038 | 0.0 | 0.82 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.02 Other | | 0.0715 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44514 ave 44514 max 44514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44514 Ave neighs/atom = 383.741 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1795346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795346 -19.277248 -19.277248 -3.779733 2.5919235 -3.7412312 -10.189891 -19.277248 0 1795400 -19.277317 -19.277317 0.032752921 -0.44905946 0.22241025 0.32490798 -19.277317 0 1795500 -19.277319 -19.277319 -0.093054222 -0.14288769 -0.33793298 0.20165801 -19.277319 0 1795600 -19.27732 -19.27732 0.007880969 -0.1564237 0.11213719 0.067929419 -19.27732 0 1795700 -19.277321 -19.277321 0.035839934 0.067395352 0.053164405 -0.013039954 -19.277321 0 1795800 -19.277321 -19.277321 -0.0028170235 -0.011888781 0.0090286696 -0.0055909597 -19.277321 0 1795900 -19.277321 -19.277321 -6.0934891e-05 -0.00017129099 4.590856e-05 -5.7422249e-05 -19.277321 0 1796000 -19.277321 -19.277321 -7.2220363e-05 -4.3674007e-05 -8.1759951e-05 -9.122713e-05 -19.277321 0 1796052 -19.277321 -19.277321 1.2769651e-09 3.620712e-07 -7.0780918e-07 3.4956887e-07 -19.277321 0 Loop time of 3.73467 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2772484819 -19.2773213024 -19.2773213024 Force two-norm initial, final = 0.0475954 2.26293e-08 Force max component initial, final = 0.0428299 4.84463e-09 Final line search alpha, max atom move = 0.5 2.42232e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6086 | 3.6086 | 3.6086 | 0.0 | 96.62 Neigh | 0.011197 | 0.011197 | 0.011197 | 0.0 | 0.30 Comm | 0.030515 | 0.030515 | 0.030515 | 0.0 | 0.82 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.02 Other | | 0.08348 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44474 ave 44474 max 44474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44474 Ave neighs/atom = 383.397 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1796052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796052 -19.281857 -19.281857 -5.5401378 3.9417805 -5.7015929 -14.860601 -19.281857 0 1796100 -19.282006 -19.282006 0.46995516 0.0036348748 0.80738302 0.59884757 -19.282006 0 1796200 -19.282017 -19.282017 0.0091445436 -0.015503261 0.052696801 -0.0097599086 -19.282017 0 1796300 -19.282017 -19.282017 0.056943492 0.018410803 0.062335181 0.090084492 -19.282017 0 1796400 -19.282017 -19.282017 0.0030765159 -0.020488974 0.017916954 0.011801567 -19.282017 0 1796500 -19.282017 -19.282017 0.0031407416 0.0041610353 0.0034636635 0.001797526 -19.282017 0 1796600 -19.282017 -19.282017 -0.0023629525 -0.00045548141 -0.0015799196 -0.0050534565 -19.282017 0 1796700 -19.282017 -19.282017 -0.00023571408 -0.0019916373 -0.00097100405 0.0022554992 -19.282017 0 1796800 -19.282017 -19.282017 2.0902254e-05 -0.00028069068 0.00019752372 0.00014587372 -19.282017 0 1796900 -19.282017 -19.282017 6.3414689e-06 1.5278028e-05 -2.6936211e-06 6.44e-06 -19.282017 0 1796985 -19.282017 -19.282017 -1.0691316e-07 -1.1265193e-06 -6.45545e-07 1.4513248e-06 -19.282017 0 Loop time of 4.89807 on 1 procs for 933 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2818573015 -19.2820169197 -19.2820169197 Force two-norm initial, final = 0.0699316 9.78694e-09 Force max component initial, final = 0.0624546 6.09965e-09 Final line search alpha, max atom move = 1 6.09965e-09 Iterations, force evaluations = 933 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7278 | 4.7278 | 4.7278 | 0.0 | 96.52 Neigh | 0.019224 | 0.019224 | 0.019224 | 0.0 | 0.39 Comm | 0.040499 | 0.040499 | 0.040499 | 0.0 | 0.83 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.02 Other | | 0.1095 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44128 ave 44128 max 44128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44128 Ave neighs/atom = 380.414 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1796985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796985 -19.287726 -19.287726 -6.8931868 5.333778 -7.5469768 -18.466362 -19.287726 0 1797000 -19.287935 -19.287935 0.56769007 0.7996025 0.29581766 0.60765004 -19.287935 0 1797100 -19.287978 -19.287978 0.20327579 0.38373308 0.21700857 0.0090857314 -19.287978 0 1797200 -19.287979 -19.287979 0.085447314 0.28934796 0.093753965 -0.12675998 -19.287979 0 1797300 -19.287979 -19.287979 -0.02795113 0.063499554 -0.014330798 -0.13302215 -19.287979 0 1797400 -19.287981 -19.287981 0.13169157 0.24692645 0.078948906 0.069199343 -19.287981 0 1797500 -19.287981 -19.287981 2.832629e-05 0.00024458838 -0.00022774464 6.8135132e-05 -19.287981 0 1797600 -19.287981 -19.287981 4.3993485e-07 -2.0843744e-07 3.1918822e-07 1.2090538e-06 -19.287981 0 1797673 -19.287981 -19.287981 -2.171136e-08 -1.1481242e-07 1.7068524e-08 3.2609814e-08 -19.287981 0 Loop time of 3.63509 on 1 procs for 688 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2877262679 -19.2879807064 -19.2879807064 Force two-norm initial, final = 0.0880491 1.91046e-09 Force max component initial, final = 0.0775954 5.26974e-10 Final line search alpha, max atom move = 1 5.26974e-10 Iterations, force evaluations = 688 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5016 | 3.5016 | 3.5016 | 0.0 | 96.33 Neigh | 0.020823 | 0.020823 | 0.020823 | 0.0 | 0.57 Comm | 0.030295 | 0.030295 | 0.030295 | 0.0 | 0.83 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.02 Other | | 0.0816 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43840 ave 43840 max 43840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43840 Ave neighs/atom = 377.931 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1797673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797673 -19.294385 -19.294385 -7.6801904 6.8783815 -9.3516085 -20.567344 -19.294385 0 1797700 -19.294673 -19.294673 2.3321787 0.71181726 8.1971093 -1.9123906 -19.294673 0 1797800 -19.29471 -19.29471 -0.091558546 0.021608959 -0.13467325 -0.16161134 -19.29471 0 1797900 -19.29471 -19.29471 -0.015465588 -0.015663906 -0.01150207 -0.019230788 -19.29471 0 1798000 -19.29471 -19.29471 -0.0022009436 -0.0018676581 -0.00087601789 -0.0038591549 -19.29471 0 1798100 -19.29471 -19.29471 -0.00057037817 -0.00067909895 -0.00051447852 -0.00051755703 -19.29471 0 1798200 -19.29471 -19.29471 -0.00011169242 -0.00043114349 0.00034184149 -0.00024577525 -19.29471 0 1798300 -19.29471 -19.29471 -2.1772723e-06 2.1564822e-05 -2.1562452e-05 -6.5341875e-06 -19.29471 0 1798379 -19.29471 -19.29471 -8.8395578e-08 -1.8991045e-07 -1.3040932e-07 5.5133033e-08 -19.29471 0 Loop time of 3.7122 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2943850396 -19.2947099239 -19.2947099239 Force two-norm initial, final = 0.100626 3.87347e-08 Force max component initial, final = 0.0864057 1.02043e-08 Final line search alpha, max atom move = 0.5 5.10217e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5712 | 3.5712 | 3.5712 | 0.0 | 96.20 Neigh | 0.025405 | 0.025405 | 0.025405 | 0.0 | 0.68 Comm | 0.031585 | 0.031585 | 0.031585 | 0.0 | 0.85 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.02 Other | | 0.08324 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43640 ave 43640 max 43640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43640 Ave neighs/atom = 376.207 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1798379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798379 -19.301043 -19.301043 -7.7080837 8.3694647 -10.969773 -20.523943 -19.301043 0 1798400 -19.301318 -19.301318 0.21846689 0.74770586 -0.22511141 0.13280622 -19.301318 0 1798500 -19.301355 -19.301355 -1.3040886 -0.22294226 -1.2357959 -2.4535275 -19.301355 0 1798600 -19.301362 -19.301362 -0.034066925 -0.067156035 -0.02984746 -0.0051972787 -19.301362 0 1798700 -19.301362 -19.301362 0.0014658547 0.0040231874 0.0014742414 -0.0010998646 -19.301362 0 1798800 -19.301362 -19.301362 -0.0012527877 -0.00080358814 -0.0007963509 -0.0021584242 -19.301362 0 1798900 -19.301362 -19.301362 8.251197e-05 -0.0001931796 -0.00017717722 0.00061789273 -19.301362 0 1799000 -19.301362 -19.301362 0.00010924178 0.00021850257 0.00021006528 -0.0001008425 -19.301362 0 1799100 -19.301362 -19.301362 -1.0408581e-05 0.00012951727 7.5396036e-06 -0.00016828261 -19.301362 0 1799200 -19.301362 -19.301362 3.6425778e-06 8.1229189e-07 -1.2056546e-05 2.2171988e-05 -19.301362 0 1799300 -19.301362 -19.301362 -7.6312079e-07 -3.4287536e-06 3.6396712e-06 -2.5002799e-06 -19.301362 0 1799400 -19.301362 -19.301362 3.4009776e-08 5.7454243e-07 -4.7801864e-07 5.5055392e-09 -19.301362 0 1799436 -19.301362 -19.301362 -5.2687818e-11 -4.2535669e-10 8.3836814e-10 -5.7107491e-10 -19.301362 0 Loop time of 5.55698 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3010427642 -19.3013618605 -19.3013618605 Force two-norm initial, final = 0.105186 2.15535e-10 Force max component initial, final = 0.0862033 4.46743e-11 Final line search alpha, max atom move = 0.5 2.23371e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3552 | 5.3552 | 5.3552 | 0.0 | 96.37 Neigh | 0.027536 | 0.027536 | 0.027536 | 0.0 | 0.50 Comm | 0.04725 | 0.04725 | 0.04725 | 0.0 | 0.85 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.00 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.02 Other | | 0.1258 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43656 ave 43656 max 43656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43656 Ave neighs/atom = 376.345 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1799436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799436 -19.306405 -19.306405 -5.9647933 10.166631 -12.112688 -15.948323 -19.306405 0 1799500 -19.306604 -19.306604 -0.098669835 0.14589137 -0.12460508 -0.31729579 -19.306604 0 1799600 -19.306609 -19.306609 0.061476399 0.14911905 0.11176389 -0.076453737 -19.306609 0 1799700 -19.306609 -19.306609 0.055632489 0.076850194 0.11867738 -0.02863011 -19.306609 0 1799800 -19.30661 -19.30661 0.028917848 0.056330063 0.004497095 0.025926386 -19.30661 0 1799900 -19.30661 -19.30661 0.0016882837 0.0026316222 0.0042452894 -0.0018120604 -19.30661 0 1800000 -19.30661 -19.30661 0.00033351814 0.00063415283 -0.00060194232 0.0009683439 -19.30661 0 1800100 -19.30661 -19.30661 0.00062147289 0.00096890191 0.0040690552 -0.0031735385 -19.30661 0 1800200 -19.30661 -19.30661 -2.2762346e-05 -2.358538e-05 -3.2732103e-05 -1.1969555e-05 -19.30661 0 1800210 -19.30661 -19.30661 5.0351957e-06 1.5862557e-05 -3.6169603e-05 3.5412633e-05 -19.30661 0 Loop time of 4.04824 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3064053671 -19.306609652 -19.306609652 Force two-norm initial, final = 0.0952286 3.38297e-07 Force max component initial, final = 0.06697 1.51887e-07 Final line search alpha, max atom move = 1 1.51887e-07 Iterations, force evaluations = 774 1547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9029 | 3.9029 | 3.9029 | 0.0 | 96.41 Neigh | 0.017959 | 0.017959 | 0.017959 | 0.0 | 0.44 Comm | 0.034212 | 0.034212 | 0.034212 | 0.0 | 0.85 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.02 Other | | 0.09221 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43624 ave 43624 max 43624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43624 Ave neighs/atom = 376.069 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1800210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800210 -19.308712 -19.308712 -2.4349757 11.834931 -12.477155 -6.6627038 -19.308712 0 1800300 -19.308759 -19.308759 -0.014975653 -0.033929778 0.03224737 -0.043244552 -19.308759 0 1800400 -19.308759 -19.308759 0.00043092786 4.2251559e-05 -0.00025482726 0.0015053593 -19.308759 0 1800500 -19.308759 -19.308759 -0.00014687518 0.0012688001 -0.00019810832 -0.0015113174 -19.308759 0 1800565 -19.308759 -19.308759 -1.3728961e-06 -6.0439346e-07 -2.5413509e-06 -9.7294394e-07 -19.308759 0 Loop time of 1.86176 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3087119257 -19.3087586229 -19.3087586229 Force two-norm initial, final = 0.0776296 2.70509e-07 Force max component initial, final = 0.052385 6.26016e-08 Final line search alpha, max atom move = 0.5 3.13008e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7921 | 1.7921 | 1.7921 | 0.0 | 96.26 Neigh | 0.011116 | 0.011116 | 0.011116 | 0.0 | 0.60 Comm | 0.016045 | 0.016045 | 0.016045 | 0.0 | 0.86 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.02 Other | | 0.04211 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43664 ave 43664 max 43664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43664 Ave neighs/atom = 376.414 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1800565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800565 -19.306176 -19.306176 3.0680579 12.937117 -11.762093 8.0291499 -19.306176 0 1800600 -19.306229 -19.306229 -0.5376478 0.26419581 -1.1009341 -0.77620515 -19.306229 0 1800700 -19.306233 -19.306233 0.18383283 0.36561984 -0.092592092 0.27847073 -19.306233 0 1800800 -19.306235 -19.306235 -0.036990292 -0.059653589 -0.072269633 0.020952345 -19.306235 0 1800900 -19.306235 -19.306235 0.00091033037 -0.0062819621 0.012242484 -0.0032295312 -19.306235 0 1801000 -19.306235 -19.306235 0.011997728 0.0075535701 0.01540775 0.013031864 -19.306235 0 1801100 -19.306235 -19.306235 -0.00090097814 -0.0008125818 -0.0008627093 -0.0010276433 -19.306235 0 1801200 -19.306235 -19.306235 2.6132446e-05 2.6946088e-05 2.7158878e-05 2.4292373e-05 -19.306235 0 1801271 -19.306235 -19.306235 -1.6455503e-09 -3.10635e-08 1.2911954e-07 -1.0299269e-07 -19.306235 0 Loop time of 3.69059 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3061755925 -19.3062345926 -19.3062345926 Force two-norm initial, final = 0.0810504 1.19599e-08 Force max component initial, final = 0.0543125 2.87189e-09 Final line search alpha, max atom move = 0.5 1.43594e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.564 | 3.564 | 3.564 | 0.0 | 96.57 Neigh | 0.011224 | 0.011224 | 0.011224 | 0.0 | 0.30 Comm | 0.031098 | 0.031098 | 0.031098 | 0.0 | 0.84 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.02 Other | | 0.0835 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43664 ave 43664 max 43664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43664 Ave neighs/atom = 376.414 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1801271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801271 -19.297923 -19.297923 9.6726477 12.770012 -10.024986 26.272917 -19.297923 0 1801300 -19.29836 -19.29836 0.0096933795 -1.0000657 -0.56101461 1.5901604 -19.29836 0 1801400 -19.2984 -19.2984 -0.39378518 -0.64471803 -0.16342679 -0.37321072 -19.2984 0 1801500 -19.298401 -19.298401 -0.049693036 -0.03486371 -0.092990621 -0.021224778 -19.298401 0 1801600 -19.298401 -19.298401 -0.020627868 0.028643802 -0.0093495425 -0.081177863 -19.298401 0 1801700 -19.298401 -19.298401 0.0031459644 0.0048982817 0.0039129351 0.0006266763 -19.298401 0 1801709 -19.298401 -19.298401 -0.00029197858 -0.00065989504 0.00099953081 -0.0012155715 -19.298401 0 Loop time of 2.29395 on 1 procs for 438 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2979233422 -19.2984012114 -19.2984012114 Force two-norm initial, final = 0.131495 7.62702e-06 Force max component initial, final = 0.110308 5.1032e-06 Final line search alpha, max atom move = 1 5.1032e-06 Iterations, force evaluations = 438 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1991 | 2.1991 | 2.1991 | 0.0 | 95.87 Neigh | 0.023126 | 0.023126 | 0.023126 | 0.0 | 1.01 Comm | 0.019881 | 0.019881 | 0.019881 | 0.0 | 0.87 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.00 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.02 Other | | 0.05134 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43656 ave 43656 max 43656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43656 Ave neighs/atom = 376.345 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1801709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801709 -19.284779 -19.284779 16.054172 11.357221 -7.5154636 44.32076 -19.284779 0 1801800 -19.285993 -19.285993 0.037898139 -0.019897196 -0.0070742816 0.14066589 -19.285993 0 1801900 -19.286019 -19.286019 0.19205514 0.22662427 0.013294043 0.33624709 -19.286019 0 1802000 -19.286019 -19.286019 0.074991316 0.024136283 0.11800703 0.082830633 -19.286019 0 1802100 -19.28602 -19.28602 -0.019701966 -0.019262219 -0.011458262 -0.028385416 -19.28602 0 1802200 -19.28602 -19.28602 -0.037618454 -0.056842626 -0.051153291 -0.0048594452 -19.28602 0 1802300 -19.28602 -19.28602 -0.00023385743 -0.00025799333 -0.00045597018 1.2391212e-05 -19.28602 0 1802400 -19.28602 -19.28602 -0.0010254987 -0.0017823549 -0.0010941985 -0.00019994265 -19.28602 0 1802428 -19.28602 -19.28602 1.2175935e-05 9.252504e-06 2.4893839e-05 2.3814629e-06 -19.28602 0 Loop time of 3.76529 on 1 procs for 719 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2847786329 -19.2860202825 -19.2860202825 Force two-norm initial, final = 0.198066 2.33072e-07 Force max component initial, final = 0.186129 1.04602e-07 Final line search alpha, max atom move = 0.5 5.23012e-08 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6026 | 3.6026 | 3.6026 | 0.0 | 95.68 Neigh | 0.044976 | 0.044976 | 0.044976 | 0.0 | 1.19 Comm | 0.033151 | 0.033151 | 0.033151 | 0.0 | 0.88 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.02 Other | | 0.08374 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43576 ave 43576 max 43576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43576 Ave neighs/atom = 375.655 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1802428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802428 -19.268855 -19.268855 20.296441 8.6095893 -5.0027083 57.282441 -19.268855 0 1802500 -19.270772 -19.270772 -0.3732199 -0.50074889 -0.23114633 -0.38776448 -19.270772 0 1802600 -19.270817 -19.270817 0.18587857 0.23388957 -0.23651808 0.56026422 -19.270817 0 1802700 -19.270818 -19.270818 -0.027273806 -0.0090684639 -0.018988006 -0.053764947 -19.270818 0 1802800 -19.270818 -19.270818 -0.0018442946 -0.065337647 0.037109979 0.022694784 -19.270818 0 1802900 -19.270818 -19.270818 0.011361567 0.028625629 0.0041134975 0.0013455728 -19.270818 0 1803000 -19.270818 -19.270818 0.0027426648 0.0051298353 0.0054776571 -0.0023794979 -19.270818 0 1803100 -19.270818 -19.270818 0.0038907204 0.013003069 -0.0040397374 0.0027088294 -19.270818 0 1803200 -19.270818 -19.270818 -0.00018286269 0.00092753977 -0.00045987985 -0.001016248 -19.270818 0 1803300 -19.270818 -19.270818 -0.00029847677 -0.00042338792 -0.00022298872 -0.00024905366 -19.270818 0 1803303 -19.270818 -19.270818 -6.0913492e-05 0.00018670537 -0.0001433028 -0.00022614304 -19.270818 0 Loop time of 4.66893 on 1 procs for 875 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2688546967 -19.2708184038 -19.2708184038 Force two-norm initial, final = 0.248628 1.38377e-06 Force max component initial, final = 0.240664 9.49993e-07 Final line search alpha, max atom move = 1 9.49993e-07 Iterations, force evaluations = 875 1749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4503 | 4.4503 | 4.4503 | 0.0 | 95.32 Neigh | 0.072167 | 0.072167 | 0.072167 | 0.0 | 1.55 Comm | 0.041973 | 0.041973 | 0.041973 | 0.0 | 0.90 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.02 Other | | 0.1035 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43898 ave 43898 max 43898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43898 Ave neighs/atom = 378.431 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1803303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803303 -19.252279 -19.252279 22.036201 5.6457983 -3.1314357 63.594239 -19.252279 0 1803400 -19.254582 -19.254582 -0.054688118 0.0063028979 0.18325003 -0.35361728 -19.254582 0 1803500 -19.254602 -19.254602 -0.070644182 -0.009554819 0.07531846 -0.27769619 -19.254602 0 1803600 -19.254602 -19.254602 -0.0019468993 -0.0021709712 -0.0020125839 -0.0016571428 -19.254602 0 1803700 -19.254602 -19.254602 0.0016301304 0.0024300165 0.0021123894 0.00034798514 -19.254602 0 1803800 -19.254602 -19.254602 9.985513e-05 -0.00014872278 0.00010646601 0.00034182216 -19.254602 0 1803900 -19.254602 -19.254602 1.2918154e-05 2.5183126e-05 1.0707107e-05 2.8642285e-06 -19.254602 0 1803943 -19.254602 -19.254602 -2.4843595e-06 -9.0527921e-07 -2.4911004e-06 -4.056699e-06 -19.254602 0 Loop time of 3.36559 on 1 procs for 640 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2522786973 -19.2546021568 -19.2546021568 Force two-norm initial, final = 0.273462 2.10296e-08 Force max component initial, final = 0.267328 1.70513e-08 Final line search alpha, max atom move = 1 1.70513e-08 Iterations, force evaluations = 640 1277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2063 | 3.2063 | 3.2063 | 0.0 | 95.27 Neigh | 0.053036 | 0.053036 | 0.053036 | 0.0 | 1.58 Comm | 0.030394 | 0.030394 | 0.030394 | 0.0 | 0.90 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.00 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.02 Other | | 0.07518 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1803943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803943 -19.23642 -19.23642 21.834313 2.5557426 -1.7005983 64.647794 -19.23642 0 1804000 -19.238664 -19.238664 -0.72172699 -0.39225622 -0.99061334 -0.78231142 -19.238664 0 1804100 -19.238742 -19.238742 0.1442136 -0.13650243 0.26450111 0.30464213 -19.238742 0 1804200 -19.238745 -19.238745 -0.00071722137 -0.0057873277 -0.0031775951 0.0068132587 -19.238745 0 1804300 -19.238745 -19.238745 0.0026116797 0.0086765278 0.006853705 -0.0076951936 -19.238745 0 1804400 -19.238745 -19.238745 -0.0025475511 -0.0070082809 0.004037405 -0.0046717775 -19.238745 0 1804500 -19.238745 -19.238745 -0.0023845119 -0.001895226 0.00028801417 -0.0055463239 -19.238745 0 1804600 -19.238745 -19.238745 -0.0023054051 -0.00098570489 -0.0025182205 -0.0034122899 -19.238745 0 1804700 -19.238745 -19.238745 -0.00023145349 0.00034126028 0.00028082997 -0.0013164507 -19.238745 0 1804800 -19.238745 -19.238745 -0.0006201969 -0.000899725 -0.00075609323 -0.00020477246 -19.238745 0 1804900 -19.238745 -19.238745 -1.1425909e-05 -5.3790717e-06 -3.2696257e-06 -2.562903e-05 -19.238745 0 1804909 -19.238745 -19.238745 1.2478183e-05 3.5648126e-05 3.8919121e-06 -2.1054883e-06 -19.238745 0 Loop time of 5.07377 on 1 procs for 966 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2364199825 -19.2387449147 -19.2387449147 Force two-norm initial, final = 0.276896 1.76244e-07 Force max component initial, final = 0.271923 1.50057e-07 Final line search alpha, max atom move = 1 1.50057e-07 Iterations, force evaluations = 966 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8501 | 4.8501 | 4.8501 | 0.0 | 95.59 Neigh | 0.06275 | 0.06275 | 0.06275 | 0.0 | 1.24 Comm | 0.045388 | 0.045388 | 0.045388 | 0.0 | 0.89 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.00 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.02 Other | | 0.1145 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 78 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1804909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804909 -19.221983 -19.221983 20.216902 0.36331226 -0.84585258 61.133248 -19.221983 0 1805000 -19.224026 -19.224026 -0.6345917 -0.2954893 -1.4810397 -0.12724606 -19.224026 0 1805100 -19.224051 -19.224051 -0.043098004 -0.023914501 -0.013478531 -0.091900979 -19.224051 0 1805200 -19.224052 -19.224052 -0.0098805742 0.01061399 -0.0045525178 -0.035703195 -19.224052 0 1805300 -19.224052 -19.224052 0.0012223116 -0.00057540155 0.0082997431 -0.0040574067 -19.224052 0 1805400 -19.224052 -19.224052 0.0017383994 0.0025312689 0.00109599 0.0015879394 -19.224052 0 1805500 -19.224052 -19.224052 1.7404947e-05 9.6006631e-05 -0.00020389242 0.00016010064 -19.224052 0 1805565 -19.224052 -19.224052 -1.2811836e-05 1.1068132e-05 -1.6903587e-05 -3.2600053e-05 -19.224052 0 Loop time of 3.49155 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2219826316 -19.2240516116 -19.2240516116 Force two-norm initial, final = 0.26166 1.61909e-07 Force max component initial, final = 0.257304 1.37204e-07 Final line search alpha, max atom move = 1 1.37204e-07 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3163 | 3.3163 | 3.3163 | 0.0 | 94.98 Neigh | 0.063591 | 0.063591 | 0.063591 | 0.0 | 1.82 Comm | 0.032552 | 0.032552 | 0.032552 | 0.0 | 0.93 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.00 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.02 Other | | 0.07838 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 78 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1805565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805565 -19.209214 -19.209214 18.321989 -0.74947305 -0.32352581 56.038965 -19.209214 0 1805600 -19.21082 -19.21082 -0.56385052 0.021195169 -1.3575646 -0.35518211 -19.21082 0 1805700 -19.21091 -19.21091 0.23366598 -0.74844094 0.70162987 0.747809 -19.21091 0 1805800 -19.210935 -19.210935 -0.80355186 -0.90368108 -0.31962552 -1.187349 -19.210935 0 1805900 -19.210938 -19.210938 -0.002210048 -0.024263014 -0.0049562254 0.022589095 -19.210938 0 1806000 -19.210938 -19.210938 -0.018669046 0.049036727 -0.082004906 -0.023038959 -19.210938 0 1806100 -19.210938 -19.210938 0.014042667 0.061924784 -0.042389882 0.0225931 -19.210938 0 1806200 -19.210938 -19.210938 0.012977951 0.022512211 0.004402986 0.012018656 -19.210938 0 1806300 -19.210938 -19.210938 0.0011771588 0.0020241185 0.0014279468 7.9411229e-05 -19.210938 0 1806400 -19.210938 -19.210938 0.00024367168 0.00019901414 -2.3478247e-07 0.00053223567 -19.210938 0 1806500 -19.210938 -19.210938 0.00060114388 0.00057620974 -0.0002110694 0.0014382913 -19.210938 0 1806600 -19.210938 -19.210938 6.6770452e-05 -5.0354135e-05 0.00011802964 0.00013263585 -19.210938 0 1806628 -19.210938 -19.210938 -1.3978958e-05 -9.9991883e-06 -1.4907708e-05 -1.7029976e-05 -19.210938 0 Loop time of 5.54799 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2092138452 -19.2109376824 -19.2109376824 Force two-norm initial, final = 0.23985 6.41172e-07 Force max component initial, final = 0.236007 1.47253e-07 Final line search alpha, max atom move = 0.5 7.36264e-08 Iterations, force evaluations = 1063 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3156 | 5.3156 | 5.3156 | 0.0 | 95.81 Neigh | 0.056706 | 0.056706 | 0.056706 | 0.0 | 1.02 Comm | 0.049046 | 0.049046 | 0.049046 | 0.0 | 0.88 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.00 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.02 Other | | 0.1254 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 71 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1806628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806628 -19.198206 -19.198206 15.992255 -1.5902905 -0.063813337 49.63087 -19.198206 0 1806700 -19.199524 -19.199524 2.242139 4.6418262 -3.2958228 5.3804138 -19.199524 0 1806800 -19.199552 -19.199552 -0.083988513 -0.27586713 0.16109941 -0.13719781 -19.199552 0 1806900 -19.199555 -19.199555 -0.12382892 -0.030212506 -0.014146155 -0.32712808 -19.199555 0 1807000 -19.199555 -19.199555 0.0036526361 0.026756043 0.039993628 -0.055791763 -19.199555 0 1807100 -19.199555 -19.199555 0.00056752705 0.0015469076 -0.0015152163 0.0016708898 -19.199555 0 1807200 -19.199555 -19.199555 0.00028061052 0.0010482818 -0.0030411131 0.0028346628 -19.199555 0 1807300 -19.199555 -19.199555 6.5001979e-05 0.00057783223 0.00013217916 -0.00051500546 -19.199555 0 1807400 -19.199555 -19.199555 -0.00016128221 7.0335788e-05 -0.0007412949 0.00018711249 -19.199555 0 1807500 -19.199555 -19.199555 -6.7898954e-05 0.00011698447 -6.328917e-05 -0.00025739217 -19.199555 0 1807598 -19.199555 -19.199555 -0.00010134018 1.1281282e-05 -0.00029280001 -2.2501819e-05 -19.199555 0 Loop time of 5.11679 on 1 procs for 970 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1982059208 -19.1995553689 -19.1995553689 Force two-norm initial, final = 0.212518 1.94282e-06 Force max component initial, final = 0.209142 1.23443e-06 Final line search alpha, max atom move = 1 1.23443e-06 Iterations, force evaluations = 970 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9196 | 4.9196 | 4.9196 | 0.0 | 96.15 Neigh | 0.035328 | 0.035328 | 0.035328 | 0.0 | 0.69 Comm | 0.044036 | 0.044036 | 0.044036 | 0.0 | 0.86 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.00 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.02 Other | | 0.1167 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1807598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807598 -19.18889 -19.18889 13.478485 -2.1766144 0.089136829 42.522932 -19.18889 0 1807600 -19.18895 -19.18895 -0.6314522 1.1743205 1.3062127 -4.3748897 -19.18895 0 1807700 -19.189889 -19.189889 0.026634076 0.78828222 0.039716298 -0.74809629 -19.189889 0 1807800 -19.189891 -19.189891 -0.035246047 -0.068469579 -0.17302885 0.13576029 -19.189891 0 1807900 -19.189891 -19.189891 -0.041295889 0.12240919 -0.1527675 -0.093529358 -19.189891 0 1808000 -19.189892 -19.189892 0.001119653 -0.0048779377 -0.060658828 0.068895724 -19.189892 0 1808100 -19.189892 -19.189892 -0.0094716364 -0.019755575 -0.05307033 0.044410995 -19.189892 0 1808200 -19.189892 -19.189892 -0.0074215254 0.015364684 -0.019163348 -0.018465913 -19.189892 0 1808300 -19.189892 -19.189892 -0.0001141881 -0.00014527452 -0.00014791762 -4.9372162e-05 -19.189892 0 1808304 -19.189892 -19.189892 3.1368585e-07 -1.8248158e-06 1.4461732e-06 1.3197002e-06 -19.189892 0 Loop time of 3.66894 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1888904297 -19.1898921148 -19.1898921148 Force two-norm initial, final = 0.182262 6.21659e-07 Force max component initial, final = 0.179284 1.14665e-07 Final line search alpha, max atom move = 0.5 5.73326e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5215 | 3.5215 | 3.5215 | 0.0 | 95.98 Neigh | 0.032496 | 0.032496 | 0.032496 | 0.0 | 0.89 Comm | 0.031734 | 0.031734 | 0.031734 | 0.0 | 0.86 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.02 Other | | 0.08239 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1808304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808304 -19.181174 -19.181174 11.111615 -2.2797952 0.081207157 35.533433 -19.181174 0 1808400 -19.181865 -19.181865 -0.068314322 0.027016502 -0.27047203 0.038512564 -19.181865 0 1808500 -19.18188 -19.18188 0.32055548 0.43843663 0.26274303 0.26048677 -19.18188 0 1808600 -19.18188 -19.18188 -0.011327855 -0.033927658 -0.0011163147 0.0010604072 -19.18188 0 1808700 -19.18188 -19.18188 -0.0022357151 -0.0040689073 0.0038118969 -0.0064501348 -19.18188 0 1808800 -19.18188 -19.18188 -1.1864449e-05 5.9371884e-05 6.9202838e-06 -0.00010188552 -19.18188 0 1808900 -19.18188 -19.18188 2.628323e-05 9.741026e-06 0.00018596037 -0.00011685171 -19.18188 0 1809000 -19.18188 -19.18188 1.0763994e-05 1.5329526e-05 7.372259e-06 9.5901981e-06 -19.18188 0 1809018 -19.18188 -19.18188 -8.9475819e-07 -2.0885999e-06 -1.5226348e-06 9.2696016e-07 -19.18188 0 Loop time of 3.75673 on 1 procs for 714 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1811736638 -19.1818800325 -19.1818800325 Force two-norm initial, final = 0.152432 1.96721e-08 Force max component initial, final = 0.149885 8.81386e-09 Final line search alpha, max atom move = 0.5 4.40693e-09 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5912 | 3.5912 | 3.5912 | 0.0 | 95.59 Neigh | 0.047595 | 0.047595 | 0.047595 | 0.0 | 1.27 Comm | 0.033155 | 0.033155 | 0.033155 | 0.0 | 0.88 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.02 Other | | 0.08401 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1809018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809018 -19.174971 -19.174971 8.854512 -2.2418527 0.1543189 28.65107 -19.174971 0 1809100 -19.175431 -19.175431 -0.79390849 -1.1396477 -1.3564382 0.1143604 -19.175431 0 1809200 -19.175437 -19.175437 0.039962385 0.08419544 -0.028816535 0.064508249 -19.175437 0 1809300 -19.175437 -19.175437 0.065728642 0.0084816473 0.12422656 0.06447772 -19.175437 0 1809400 -19.175437 -19.175437 -0.0011147748 0.0018695453 -0.0023534479 -0.0028604219 -19.175437 0 1809500 -19.175437 -19.175437 0.0011827492 -0.0025055265 0.0031045398 0.0029492343 -19.175437 0 1809600 -19.175437 -19.175437 -0.00046384379 0.00068772539 -0.0012928743 -0.00078638241 -19.175437 0 1809700 -19.175437 -19.175437 1.0091214e-05 -7.8386268e-06 2.6381751e-05 1.1730517e-05 -19.175437 0 1809724 -19.175437 -19.175437 -7.4569652e-08 -4.7701232e-08 -7.6352477e-08 -9.9655247e-08 -19.175437 0 Loop time of 3.69115 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1749711472 -19.1754368367 -19.1754368367 Force two-norm initial, final = 0.123048 1.75207e-08 Force max component initial, final = 0.120902 3.7048e-09 Final line search alpha, max atom move = 0.5 1.8524e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5508 | 3.5508 | 3.5508 | 0.0 | 96.20 Neigh | 0.024893 | 0.024893 | 0.024893 | 0.0 | 0.67 Comm | 0.031436 | 0.031436 | 0.031436 | 0.0 | 0.85 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.02 Other | | 0.08322 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1809724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809724 -19.170202 -19.170202 6.8296324 -1.8619988 0.28870998 22.062186 -19.170202 0 1809800 -19.170476 -19.170476 0.22522964 0.20282323 0.68397439 -0.2111087 -19.170476 0 1809900 -19.170482 -19.170482 -0.0091513571 0.061148105 -0.091873025 0.0032708492 -19.170482 0 1810000 -19.170482 -19.170482 0.0023817866 -0.0094657704 0.021348609 -0.0047374785 -19.170482 0 1810100 -19.170482 -19.170482 -0.00091856121 -2.0148505e-05 -0.00066812385 -0.0020674113 -19.170482 0 1810200 -19.170482 -19.170482 0.0051758589 0.0098045843 0.00077340911 0.0049495832 -19.170482 0 1810300 -19.170482 -19.170482 -0.00011420419 -8.6453384e-05 0.00036587674 -0.00062203594 -19.170482 0 1810400 -19.170482 -19.170482 -5.2586858e-06 -2.3357221e-05 4.1198649e-05 -3.3617486e-05 -19.170482 0 1810462 -19.170482 -19.170482 -5.4073071e-07 -9.5126014e-07 -1.3099165e-06 6.389845e-07 -19.170482 0 Loop time of 3.84842 on 1 procs for 738 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1702021409 -19.1704822874 -19.1704822874 Force two-norm initial, final = 0.0948132 5.35315e-08 Force max component initial, final = 0.0931287 1.05893e-08 Final line search alpha, max atom move = 0.5 5.29464e-09 Iterations, force evaluations = 738 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6999 | 3.6999 | 3.6999 | 0.0 | 96.14 Neigh | 0.028088 | 0.028088 | 0.028088 | 0.0 | 0.73 Comm | 0.032892 | 0.032892 | 0.032892 | 0.0 | 0.85 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.02 Other | | 0.08669 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1810462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810462 -19.166791 -19.166791 4.7731032 -1.3815586 0.11017826 15.59069 -19.166791 0 1810500 -19.166924 -19.166924 -0.34519669 -0.2019892 -0.3730751 -0.46052578 -19.166924 0 1810600 -19.166934 -19.166934 -0.0016486258 -0.0036785264 0.013990595 -0.015257946 -19.166934 0 1810700 -19.166934 -19.166934 -0.0020396301 0.010969298 -0.0046180376 -0.012470151 -19.166934 0 1810800 -19.166934 -19.166934 -0.00043334361 0.00073105479 -0.00017134334 -0.0018597423 -19.166934 0 1810900 -19.166934 -19.166934 0.0018128315 0.0012104324 0.004731155 -0.00050309297 -19.166934 0 1811000 -19.166934 -19.166934 4.707778e-05 -9.5994991e-05 0.00020893608 2.829225e-05 -19.166934 0 1811100 -19.166934 -19.166934 5.1391077e-07 -9.0274541e-07 8.8815205e-07 1.5563257e-06 -19.166934 0 1811172 -19.166934 -19.166934 -7.5353091e-10 1.1071258e-07 -8.9615351e-08 -2.3357817e-08 -19.166934 0 Loop time of 3.69715 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.166790775 -19.1669343951 -19.1669343951 Force two-norm initial, final = 0.0670413 7.85453e-10 Force max component initial, final = 0.0658283 4.67553e-10 Final line search alpha, max atom move = 0.5 2.33776e-10 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5641 | 3.5641 | 3.5641 | 0.0 | 96.40 Neigh | 0.016334 | 0.016334 | 0.016334 | 0.0 | 0.44 Comm | 0.03145 | 0.03145 | 0.03145 | 0.0 | 0.85 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.02 Other | | 0.08443 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811172 -19.164698 -19.164698 2.7713254 -0.99755431 -0.11067037 9.4222009 -19.164698 0 1811200 -19.164747 -19.164747 0.150958 0.11857851 0.21038636 0.12390914 -19.164747 0 1811300 -19.164752 -19.164752 0.04832642 0.031857405 0.16877381 -0.055651955 -19.164752 0 1811400 -19.164752 -19.164752 -0.030222686 -0.12835717 -0.08893716 0.12662627 -19.164752 0 1811500 -19.164752 -19.164752 0.0093893946 0.032554925 -0.016193028 0.011806287 -19.164752 0 1811600 -19.164752 -19.164752 0.017460887 -0.0017962452 0.023410887 0.030768019 -19.164752 0 1811700 -19.164753 -19.164753 0.0027815919 -0.00057052503 0.0025392836 0.006376017 -19.164753 0 1811800 -19.164753 -19.164753 0.0043707939 -0.0018937522 0.0071000568 0.0079060772 -19.164753 0 1811900 -19.164753 -19.164753 0.0016195448 -0.0013062663 0.0094343769 -0.0032694763 -19.164753 0 1812000 -19.164753 -19.164753 2.9310676e-05 0.00010538501 3.1920532e-05 -4.937351e-05 -19.164753 0 1812100 -19.164753 -19.164753 2.487058e-05 3.0015963e-05 5.6487585e-05 -1.1891809e-05 -19.164753 0 1812199 -19.164753 -19.164753 -9.7845927e-07 -1.1969079e-06 4.8551062e-08 -1.7870209e-06 -19.164753 0 Loop time of 5.35155 on 1 procs for 1027 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1646984616 -19.1647525131 -19.1647525131 Force two-norm initial, final = 0.0405978 1.00199e-08 Force max component initial, final = 0.0397905 7.5467e-09 Final line search alpha, max atom move = 1 7.5467e-09 Iterations, force evaluations = 1027 2053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1737 | 5.1737 | 5.1737 | 0.0 | 96.68 Neigh | 0.0095701 | 0.0095701 | 0.0095701 | 0.0 | 0.18 Comm | 0.044712 | 0.044712 | 0.044712 | 0.0 | 0.84 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.00 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.02 Other | | 0.1224 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1812199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812199 -19.163893 -19.163893 1.2212 -0.081808102 -0.057747029 3.8031553 -19.163893 0 1812200 -19.163894 -19.163894 -0.71328 -0.87687121 -0.8694961 -0.3934727 -19.163894 0 1812300 -19.163902 -19.163902 0.01337758 -0.017776364 0.023472392 0.034436712 -19.163902 0 1812400 -19.163902 -19.163902 -0.00021343924 0.0023135414 -0.00081249042 -0.0021413687 -19.163902 0 1812500 -19.163902 -19.163902 -0.00058521016 -0.010245445 -0.0032670184 0.011756833 -19.163902 0 1812600 -19.163902 -19.163902 -2.3182509e-05 -5.2360913e-05 -4.5784049e-05 2.8597436e-05 -19.163902 0 1812606 -19.163902 -19.163902 -9.8607174e-06 1.2313356e-05 3.2512096e-05 -7.4407605e-05 -19.163902 0 Loop time of 2.1223 on 1 procs for 407 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1638932083 -19.1639018224 -19.1639018224 Force two-norm initial, final = 0.0162901 4.02958e-07 Force max component initial, final = 0.0160628 3.14264e-07 Final line search alpha, max atom move = 1 3.14264e-07 Iterations, force evaluations = 407 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0491 | 2.0491 | 2.0491 | 0.0 | 96.55 Neigh | 0.0063131 | 0.0063131 | 0.0063131 | 0.0 | 0.30 Comm | 0.017762 | 0.017762 | 0.017762 | 0.0 | 0.84 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.02 Other | | 0.04868 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1812606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812606 -19.164355 -19.164355 -0.6017592 0.16466209 -0.0085698277 -1.9613699 -19.164355 0 1812700 -19.164358 -19.164358 -0.0093130313 0.024511347 -0.021894471 -0.030555971 -19.164358 0 1812800 -19.164358 -19.164358 -0.041325101 -0.061074859 -0.034441169 -0.028459275 -19.164358 0 1812900 -19.164358 -19.164358 -0.00053733901 0.0014539255 -0.0023000589 -0.00076588358 -19.164358 0 1813000 -19.164358 -19.164358 -0.0017554214 0.00026785508 -0.0042059428 -0.0013281765 -19.164358 0 1813035 -19.164358 -19.164358 0.0010653142 0.00072808605 0.003110312 -0.00064245558 -19.164358 0 Loop time of 2.2492 on 1 procs for 429 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1643554183 -19.1643577779 -19.1643577779 Force two-norm initial, final = 0.00842937 1.4132e-05 Force max component initial, final = 0.00828431 1.31368e-05 Final line search alpha, max atom move = 1 1.31368e-05 Iterations, force evaluations = 429 855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1771 | 2.1771 | 2.1771 | 0.0 | 96.79 Neigh | 0.001579 | 0.001579 | 0.001579 | 0.0 | 0.07 Comm | 0.018456 | 0.018456 | 0.018456 | 0.0 | 0.82 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.02 Other | | 0.05158 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1813035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813035 -19.166086 -19.166086 -2.1949758 0.73573814 0.03907286 -7.3597383 -19.166086 0 1813100 -19.16612 -19.16612 0.28139736 -0.1959851 0.63916195 0.40101521 -19.16612 0 1813200 -19.166121 -19.166121 0.010023202 0.012267645 -0.0025214748 0.020323436 -19.166121 0 1813300 -19.166121 -19.166121 0.011730804 0.018284442 0.022163088 -0.0052551185 -19.166121 0 1813400 -19.166121 -19.166121 0.0034211591 -0.012937087 0.036059493 -0.012858929 -19.166121 0 1813500 -19.166121 -19.166121 0.0054994704 0.0084652597 0.0027073726 0.005325779 -19.166121 0 1813600 -19.166121 -19.166121 7.4737234e-05 0.00011787012 -1.1613865e-06 0.00010750297 -19.166121 0 1813700 -19.166121 -19.166121 8.3182971e-06 4.0978711e-05 -8.6089578e-05 7.0065758e-05 -19.166121 0 1813746 -19.166121 -19.166121 -9.3070442e-09 1.2758053e-05 -1.5149001e-05 2.3630268e-06 -19.166121 0 Loop time of 3.68725 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1660857723 -19.1661206286 -19.1661206286 Force two-norm initial, final = 0.0316928 1.00528e-07 Force max component initial, final = 0.0310848 6.39785e-08 Final line search alpha, max atom move = 0.5 3.19892e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5633 | 3.5633 | 3.5633 | 0.0 | 96.64 Neigh | 0.0079424 | 0.0079424 | 0.0079424 | 0.0 | 0.22 Comm | 0.030704 | 0.030704 | 0.030704 | 0.0 | 0.83 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.02 Other | | 0.08451 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1813746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813746 -19.169127 -19.169127 -4.0735951 0.97014315 -0.20205913 -12.988869 -19.169127 0 1813800 -19.169231 -19.169231 0.10662497 -0.88242945 1.7729724 -0.57066804 -19.169231 0 1813900 -19.169235 -19.169235 -0.0022811226 -0.0061287046 -0.0032539478 0.0025392845 -19.169235 0 1814000 -19.169235 -19.169235 0.0046725464 -9.9819265e-05 -0.0079097763 0.022027235 -19.169235 0 1814100 -19.169235 -19.169235 -1.6793019e-05 -1.6477364e-05 -1.6289083e-05 -1.7612611e-05 -19.169235 0 1814200 -19.169235 -19.169235 -9.469793e-06 -3.0659998e-06 2.4842706e-05 -5.0186085e-05 -19.169235 0 1814300 -19.169235 -19.169235 1.1704696e-08 5.6453086e-08 3.8714176e-08 -6.0053174e-08 -19.169235 0 1814400 -19.169235 -19.169235 -6.1419139e-10 6.2465531e-09 1.1905805e-08 -1.9994932e-08 -19.169235 0 1814457 -19.169235 -19.169235 6.3702296e-11 -1.1171221e-10 2.7241589e-10 3.040321e-11 -19.169235 0 Loop time of 3.70849 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1691266929 -19.1692346699 -19.1692346699 Force two-norm initial, final = 0.0557897 5.37132e-12 Force max component initial, final = 0.0548552 1.15031e-12 Final line search alpha, max atom move = 0.5 5.75153e-13 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5791 | 3.5791 | 3.5791 | 0.0 | 96.51 Neigh | 0.014196 | 0.014196 | 0.014196 | 0.0 | 0.38 Comm | 0.030777 | 0.030777 | 0.030777 | 0.0 | 0.83 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.00 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.02 Other | | 0.08366 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1814457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814457 -19.173524 -19.173524 -5.5729777 1.5575227 -0.07641897 -18.200037 -19.173524 0 1814500 -19.17373 -19.17373 -0.14175262 -0.033439262 -0.48681313 0.094994516 -19.17373 0 1814600 -19.173742 -19.173742 -0.0090515393 -0.0038414678 -0.00065735939 -0.022655791 -19.173742 0 1814700 -19.173742 -19.173742 -0.030202207 -0.025742007 -0.089932938 0.025068323 -19.173742 0 1814800 -19.173742 -19.173742 -0.00099653958 -0.0071692771 -0.010311087 0.014490745 -19.173742 0 1814900 -19.173742 -19.173742 -0.0033553337 -0.0054716465 -0.0032930565 -0.0013012982 -19.173742 0 1815000 -19.173742 -19.173742 -4.9522496e-06 -2.5028178e-06 -7.0637037e-06 -5.2902273e-06 -19.173742 0 1815029 -19.173742 -19.173742 -7.875356e-07 -1.1762872e-06 1.6018109e-06 -2.7881305e-06 -19.173742 0 Loop time of 2.97897 on 1 procs for 572 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1735238658 -19.1737419517 -19.1737419517 Force two-norm initial, final = 0.0782399 1.64948e-08 Force max component initial, final = 0.0768503 1.17729e-08 Final line search alpha, max atom move = 1 1.17729e-08 Iterations, force evaluations = 572 1143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8603 | 2.8603 | 2.8603 | 0.0 | 96.02 Neigh | 0.025282 | 0.025282 | 0.025282 | 0.0 | 0.85 Comm | 0.025732 | 0.025732 | 0.025732 | 0.0 | 0.86 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.02 Other | | 0.06695 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1815029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815029 -19.179337 -19.179337 -7.4494907 1.7360141 -0.39355949 -23.690927 -19.179337 0 1815100 -19.179697 -19.179697 0.077881365 -0.42436331 0.087117726 0.57088968 -19.179697 0 1815200 -19.179709 -19.179709 0.085446166 0.21194383 -0.0013921195 0.045786787 -19.179709 0 1815300 -19.17971 -19.17971 0.056355472 -0.023936004 0.10183605 0.091166371 -19.17971 0 1815400 -19.17971 -19.17971 0.0024337396 0.0073907357 0.0063785863 -0.0064681031 -19.17971 0 1815500 -19.17971 -19.17971 -0.017273261 -0.020513806 -0.02164548 -0.0096604961 -19.17971 0 1815600 -19.17971 -19.17971 0.00019091463 9.2039322e-05 0.00011793802 0.00036276656 -19.17971 0 1815700 -19.17971 -19.17971 -8.7224468e-06 -4.2695619e-06 -3.1407384e-06 -1.875704e-05 -19.17971 0 1815735 -19.17971 -19.17971 2.9591805e-09 -1.8499715e-07 2.104419e-07 -1.65672e-08 -19.17971 0 Loop time of 3.69781 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1793365471 -19.1797097172 -19.1797097172 Force two-norm initial, final = 0.101731 4.67283e-09 Force max component initial, final = 0.100012 1.05202e-09 Final line search alpha, max atom move = 0.5 5.2601e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5502 | 3.5502 | 3.5502 | 0.0 | 96.01 Neigh | 0.031803 | 0.031803 | 0.031803 | 0.0 | 0.86 Comm | 0.031843 | 0.031843 | 0.031843 | 0.0 | 0.86 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.02 Other | | 0.08321 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1815735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815735 -19.186651 -19.186651 -9.0450863 1.86314 -0.085029443 -28.913369 -19.186651 0 1815800 -19.187188 -19.187188 -0.35795285 0.010247166 -0.66615817 -0.41794754 -19.187188 0 1815900 -19.187211 -19.187211 0.13950418 0.33426761 -0.21445994 0.29870489 -19.187211 0 1816000 -19.187213 -19.187213 0.093106902 0.19621851 0.22307436 -0.13997217 -19.187213 0 1816100 -19.187218 -19.187218 -0.13316735 -0.13173055 -0.15938873 -0.10838279 -19.187218 0 1816200 -19.187219 -19.187219 -0.014347632 -0.0011553757 -0.018146031 -0.023741488 -19.187219 0 1816300 -19.187219 -19.187219 0.011435775 0.0044044016 0.016308103 0.013594821 -19.187219 0 1816400 -19.187219 -19.187219 -0.00595407 -0.01815882 -0.001900578 0.0021971877 -19.187219 0 1816500 -19.187219 -19.187219 0.006185237 0.006556638 0.0039196386 0.0080794343 -19.187219 0 1816544 -19.187219 -19.187219 -0.0024517281 -0.0021042888 -0.0030720887 -0.0021788068 -19.187219 0 Loop time of 4.25971 on 1 procs for 809 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.186650952 -19.1872190438 -19.1872190438 Force two-norm initial, final = 0.124055 1.82085e-05 Force max component initial, final = 0.122021 1.29606e-05 Final line search alpha, max atom move = 1 1.29606e-05 Iterations, force evaluations = 809 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0766 | 4.0766 | 4.0766 | 0.0 | 95.70 Neigh | 0.047296 | 0.047296 | 0.047296 | 0.0 | 1.11 Comm | 0.037964 | 0.037964 | 0.037964 | 0.0 | 0.89 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.02 Other | | 0.09689 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 59 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1816544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816544 -19.19555 -19.19555 -10.691095 1.9164092 0.0084010285 -33.998096 -19.19555 0 1816600 -19.196328 -19.196328 -1.1938429 -1.410288 -0.8357097 -1.335531 -19.196328 0 1816700 -19.196347 -19.196347 0.16347391 -0.18769574 0.026224471 0.651893 -19.196347 0 1816800 -19.196349 -19.196349 0.24508018 0.61751977 0.095933207 0.021787552 -19.196349 0 1816900 -19.196353 -19.196353 0.085915635 -0.025677633 0.067371604 0.21605294 -19.196353 0 1817000 -19.196355 -19.196355 -0.0016550937 0.00030218555 -0.0097159589 0.0044484924 -19.196355 0 1817100 -19.196355 -19.196355 -0.0024594908 -0.0046265596 0.0048037533 -0.0075556661 -19.196355 0 1817200 -19.196355 -19.196355 -0.00020446465 -0.00011316865 -0.00034674661 -0.00015347869 -19.196355 0 1817250 -19.196355 -19.196355 7.7825956e-09 -5.7087761e-06 3.2252969e-06 2.506827e-06 -19.196355 0 Loop time of 3.7081 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1955500788 -19.1963546559 -19.1963546559 Force two-norm initial, final = 0.14579 8.89087e-08 Force max component initial, final = 0.143426 2.40715e-08 Final line search alpha, max atom move = 0.5 1.20358e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5506 | 3.5506 | 3.5506 | 0.0 | 95.75 Neigh | 0.039344 | 0.039344 | 0.039344 | 0.0 | 1.06 Comm | 0.03317 | 0.03317 | 0.03317 | 0.0 | 0.89 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.00 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.02 Other | | 0.0842 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1817250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817250 -19.20611 -19.20611 -12.507753 1.4917463 -0.035333064 -38.979673 -19.20611 0 1817300 -19.20711 -19.20711 -0.67058138 -2.0029563 2.3087855 -2.3175734 -19.20711 0 1817400 -19.20719 -19.20719 -0.10968469 -0.38324809 0.3769305 -0.32273648 -19.20719 0 1817500 -19.207191 -19.207191 -0.0021498189 -0.014948772 0.0049632207 0.0035360945 -19.207191 0 1817600 -19.207191 -19.207191 -0.0066642883 -0.0030707527 -0.012038055 -0.004884057 -19.207191 0 1817665 -19.207191 -19.207191 0.00054486748 0.00010773603 0.0010539742 0.00047289219 -19.207191 0 Loop time of 2.20506 on 1 procs for 415 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2061096768 -19.2071913667 -19.2071913667 Force two-norm initial, final = 0.166989 5.12085e-06 Force max component initial, final = 0.164369 4.44239e-06 Final line search alpha, max atom move = 1 4.44239e-06 Iterations, force evaluations = 415 829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0896 | 2.0896 | 2.0896 | 0.0 | 94.76 Neigh | 0.044386 | 0.044386 | 0.044386 | 0.0 | 2.01 Comm | 0.020992 | 0.020992 | 0.020992 | 0.0 | 0.95 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.02 Other | | 0.04961 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1817665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817665 -19.218365 -19.218365 -14.301288 0.83947799 0.1531114 -43.896454 -19.218365 0 1817700 -19.219622 -19.219622 -1.8724177 -0.72878419 -1.9695557 -2.9189133 -19.219622 0 1817800 -19.219749 -19.219749 0.26562304 0.5399838 0.27180288 -0.014917573 -19.219749 0 1817900 -19.219753 -19.219753 -0.050775205 -0.017374239 -0.092653802 -0.042297573 -19.219753 0 1818000 -19.219753 -19.219753 -0.036565139 -0.024071226 -0.022449567 -0.063174623 -19.219753 0 1818100 -19.219753 -19.219753 -0.0030146236 -0.0037348402 -0.0014050721 -0.0039039585 -19.219753 0 1818200 -19.219753 -19.219753 -0.0016229962 -0.0062717749 0.0015747273 -0.00017194104 -19.219753 0 1818300 -19.219753 -19.219753 -0.00041677063 -0.0033767573 0.0019102092 0.00021623622 -19.219753 0 1818388 -19.219753 -19.219753 3.3658209e-05 0.00059066433 -0.00071524357 0.00022555387 -19.219753 0 Loop time of 3.82923 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.218364792 -19.2197528207 -19.2197528207 Force two-norm initial, final = 0.187885 4.54115e-06 Force max component initial, final = 0.185008 3.01298e-06 Final line search alpha, max atom move = 1 3.01298e-06 Iterations, force evaluations = 723 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6415 | 3.6415 | 3.6415 | 0.0 | 95.10 Neigh | 0.064929 | 0.064929 | 0.064929 | 0.0 | 1.70 Comm | 0.035565 | 0.035565 | 0.035565 | 0.0 | 0.93 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.02 Other | | 0.08648 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 82 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1818388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818388 -19.232274 -19.232274 -15.716601 -0.16693609 0.42515937 -47.408028 -19.232274 0 1818400 -19.233622 -19.233622 -1.1568091 -0.6852649 -3.4563463 0.67118397 -19.233622 0 1818500 -19.233945 -19.233945 -0.20332136 -0.14718501 -0.1358806 -0.32689848 -19.233945 0 1818600 -19.233952 -19.233952 -0.10353917 -0.017934046 -0.24652406 -0.046159416 -19.233952 0 1818700 -19.233952 -19.233952 0.00039010186 0.0016138138 -0.001773713 0.0013302048 -19.233952 0 1818800 -19.233952 -19.233952 0.0073949505 0.01438279 0.0037001526 0.0041019088 -19.233952 0 1818900 -19.233952 -19.233952 0.0014087071 0.0015195066 0.0036631053 -0.00095649045 -19.233952 0 1819000 -19.233952 -19.233952 0.00083880553 0.00069870121 -0.00036829298 0.0021860084 -19.233952 0 1819100 -19.233952 -19.233952 -0.00019227737 0.00013878747 -0.00039728569 -0.0003183339 -19.233952 0 1819200 -19.233952 -19.233952 -0.00018084085 -0.000325534 -0.00032225672 0.00010526817 -19.233952 0 1819300 -19.233952 -19.233952 -0.00054008648 0.00021395697 -0.00036637338 -0.001467843 -19.233952 0 1819400 -19.233952 -19.233952 -0.00010588213 -0.00028999026 -4.3202178e-05 1.5546045e-05 -19.233952 0 1819500 -19.233952 -19.233952 -0.00010995928 -0.00020646772 -0.00022839612 0.00010498599 -19.233952 0 1819600 -19.233952 -19.233952 6.0246926e-07 7.9674549e-07 3.0967156e-07 7.0099073e-07 -19.233952 0 1819665 -19.233952 -19.233952 -1.0959234e-07 -9.2394879e-08 -1.8520806e-07 -5.1174089e-08 -19.233952 0 Loop time of 6.66549 on 1 procs for 1277 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2322740864 -19.2339522517 -19.2339522517 Force two-norm initial, final = 0.202907 9.54592e-10 Force max component initial, final = 0.199695 7.7972e-10 Final line search alpha, max atom move = 1 7.7972e-10 Iterations, force evaluations = 1277 2551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3899 | 6.3899 | 6.3899 | 0.0 | 95.87 Neigh | 0.064217 | 0.064217 | 0.064217 | 0.0 | 0.96 Comm | 0.058898 | 0.058898 | 0.058898 | 0.0 | 0.88 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.02 Other | | 0.151 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 80 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1819665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819665 -19.247561 -19.247561 -16.841696 -1.5858357 1.0011144 -49.940367 -19.247561 0 1819700 -19.249337 -19.249337 -0.92283188 -4.1643529 -0.042403605 1.4382609 -19.249337 0 1819800 -19.249468 -19.249468 -0.36311153 -0.47430136 -0.32775672 -0.28727652 -19.249468 0 1819900 -19.249469 -19.249469 -0.022357877 -0.033935331 -0.013204119 -0.019934181 -19.249469 0 1820000 -19.249469 -19.249469 0.00013994527 0.00054210806 0.0007772738 -0.00089954604 -19.249469 0 1820032 -19.249469 -19.249469 0.00045112417 0.00047109863 0.00039424626 0.00048802761 -19.249469 0 Loop time of 1.94687 on 1 procs for 367 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2475608759 -19.2494691113 -19.2494691113 Force two-norm initial, final = 0.213863 3.3489e-06 Force max component initial, final = 0.210234 2.05457e-06 Final line search alpha, max atom move = 1 2.05457e-06 Iterations, force evaluations = 367 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8384 | 1.8384 | 1.8384 | 0.0 | 94.43 Neigh | 0.046003 | 0.046003 | 0.046003 | 0.0 | 2.36 Comm | 0.018728 | 0.018728 | 0.018728 | 0.0 | 0.96 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.02 Other | | 0.04332 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 58 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1820032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820032 -19.263646 -19.263646 -17.41496 -3.4385151 1.8291393 -50.635503 -19.263646 0 1820100 -19.265504 -19.265504 -1.9045686 -1.0197621 -9.5273992 4.8334555 -19.265504 0 1820200 -19.265618 -19.265618 -1.325802 -1.4729952 -1.3745034 -1.1299073 -19.265618 0 1820300 -19.265636 -19.265636 -0.051768988 -0.1251899 0.014509043 -0.044626109 -19.265636 0 1820400 -19.265637 -19.265637 -0.0018951862 0.059477204 -0.016981163 -0.0481816 -19.265637 0 1820500 -19.265637 -19.265637 0.035483467 0.039519056 -0.011755461 0.078686808 -19.265637 0 1820600 -19.265637 -19.265637 -0.0015507694 -0.012475779 0.016587464 -0.0087639931 -19.265637 0 1820700 -19.265637 -19.265637 -0.019289395 0.0013692995 -0.023838371 -0.035399114 -19.265637 0 1820800 -19.265637 -19.265637 0.0063008993 0.01667347 -0.013183419 0.015412647 -19.265637 0 1820900 -19.265637 -19.265637 0.00012588842 0.00031102089 0.00016076013 -9.4115747e-05 -19.265637 0 1821000 -19.265637 -19.265637 1.6456015e-06 1.0425755e-06 2.8665625e-06 1.0276665e-06 -19.265637 0 1821099 -19.265637 -19.265637 4.2451903e-09 -2.5008266e-08 2.9188837e-08 8.5550001e-09 -19.265637 0 Loop time of 5.65202 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2636455451 -19.2656373068 -19.2656373068 Force two-norm initial, final = 0.217262 2.18467e-10 Force max component initial, final = 0.213026 1.22725e-10 Final line search alpha, max atom move = 0.5 6.13627e-11 Iterations, force evaluations = 1067 2133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3719 | 5.3719 | 5.3719 | 0.0 | 95.04 Neigh | 0.10136 | 0.10136 | 0.10136 | 0.0 | 1.79 Comm | 0.05207 | 0.05207 | 0.05207 | 0.0 | 0.92 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.00 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.02 Other | | 0.1255 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43554 ave 43554 max 43554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43554 Ave neighs/atom = 375.466 Neighbor list builds = 128 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1821099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821099 -19.279464 -19.279464 -16.591253 -5.7954775 3.4738274 -47.452108 -19.279464 0 1821100 -19.27953 -19.27953 6.4420745 8.6347665 12.0517 -1.3602427 -19.27953 0 1821200 -19.281213 -19.281213 0.19238334 -1.6798263 -0.32538321 2.5823595 -19.281213 0 1821300 -19.281253 -19.281253 0.057099639 0.076851296 0.07723941 0.017208211 -19.281253 0 1821400 -19.281254 -19.281254 -0.079217229 0.011032456 -0.13349238 -0.11519176 -19.281254 0 1821500 -19.281254 -19.281254 -0.027280394 -0.078916572 0.062259876 -0.065184487 -19.281254 0 1821600 -19.281254 -19.281254 -0.0018255082 -0.024158832 -0.012352762 0.031035069 -19.281254 0 1821700 -19.281254 -19.281254 -0.011187883 0.014157725 -0.023681515 -0.024039858 -19.281254 0 1821800 -19.281254 -19.281254 -3.9114535e-05 -0.0050981336 0.0010961058 0.0038846841 -19.281254 0 1821900 -19.281254 -19.281254 -0.0010582933 0.0028594572 -0.0033000106 -0.0027343266 -19.281254 0 1821951 -19.281254 -19.281254 -0.0015384244 -0.0028140905 -0.00075262003 -0.0010485627 -19.281254 0 Loop time of 4.46635 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2794644149 -19.2812538187 -19.2812538187 Force two-norm initial, final = 0.20504 1.3061e-05 Force max component initial, final = 0.199508 1.18239e-05 Final line search alpha, max atom move = 1 1.18239e-05 Iterations, force evaluations = 852 1703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2718 | 4.2718 | 4.2718 | 0.0 | 95.64 Neigh | 0.054365 | 0.054365 | 0.054365 | 0.0 | 1.22 Comm | 0.039417 | 0.039417 | 0.039417 | 0.0 | 0.88 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.02 Other | | 0.09983 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1821951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821951 -19.293332 -19.293332 -14.789059 -8.5441519 5.2229943 -41.046018 -19.293332 0 1822000 -19.294568 -19.294568 -0.24455455 0.0060700023 1.4845076 -2.2242413 -19.294568 0 1822100 -19.294626 -19.294626 -0.71646668 -2.0001204 -0.93197574 0.78269606 -19.294626 0 1822200 -19.294635 -19.294635 -0.10631026 0.19929993 -0.51397352 -0.004257175 -19.294635 0 1822300 -19.294636 -19.294636 0.026062104 0.083796744 0.12207965 -0.12769009 -19.294636 0 1822400 -19.294636 -19.294636 -0.0098223125 -0.025238971 0.039209961 -0.043437927 -19.294636 0 1822500 -19.294636 -19.294636 -0.01131299 -0.012015953 -0.03110754 0.0091845238 -19.294636 0 1822600 -19.294636 -19.294636 0.0027676059 0.010999837 0.0062341505 -0.0089311696 -19.294636 0 1822700 -19.294636 -19.294636 0.0054094742 0.0027053694 0.008951886 0.0045711672 -19.294636 0 1822800 -19.294636 -19.294636 -0.0097747455 -0.015603026 0.0080005713 -0.021721782 -19.294636 0 1822900 -19.294636 -19.294636 -0.0010427585 4.351112e-05 -0.002146138 -0.0010256487 -19.294636 0 1823000 -19.294636 -19.294636 0.0023925326 0.0093834851 -0.0064292332 0.004223346 -19.294636 0 1823025 -19.294636 -19.294636 1.207461e-06 -0.00020606105 -0.00019764204 0.00040732547 -19.294636 0 Loop time of 5.68123 on 1 procs for 1074 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2933322536 -19.2946360586 -19.2946360586 Force two-norm initial, final = 0.180506 2.98258e-06 Force max component initial, final = 0.172477 1.7118e-06 Final line search alpha, max atom move = 1 1.7118e-06 Iterations, force evaluations = 1074 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4408 | 5.4408 | 5.4408 | 0.0 | 95.77 Neigh | 0.062396 | 0.062396 | 0.062396 | 0.0 | 1.10 Comm | 0.049824 | 0.049824 | 0.049824 | 0.0 | 0.88 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.02 Other | | 0.127 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 79 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1823025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823025 -19.30332 -19.30332 -10.681956 -11.160855 7.8974807 -28.782492 -19.30332 0 1823100 -19.303945 -19.303945 -2.8670273 -0.49921326 -4.1770984 -3.9247701 -19.303945 0 1823200 -19.303958 -19.303958 0.031463109 0.20056285 -0.16954924 0.063375713 -19.303958 0 1823300 -19.303958 -19.303958 0.013298785 0.0091275629 0.028578294 0.0021904967 -19.303958 0 1823400 -19.303958 -19.303958 0.0018559053 0.0022225033 0.0035596205 -0.00021440782 -19.303958 0 1823500 -19.303958 -19.303958 0.00084626704 0.0016360475 0.0012734569 -0.00037070327 -19.303958 0 1823600 -19.303958 -19.303958 0.014245941 0.019696114 0.0077616775 0.015280031 -19.303958 0 1823700 -19.303958 -19.303958 0.0011501614 0.0016973305 0.0010253543 0.00072779948 -19.303958 0 1823745 -19.303958 -19.303958 -0.00033946697 -0.00086185439 -0.0003466138 0.00019006729 -19.303958 0 Loop time of 3.79242 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3033199508 -19.3039580576 -19.3039580576 Force two-norm initial, final = 0.135821 5.02387e-06 Force max component initial, final = 0.120888 3.61908e-06 Final line search alpha, max atom move = 1 3.61908e-06 Iterations, force evaluations = 720 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6408 | 3.6408 | 3.6408 | 0.0 | 96.00 Neigh | 0.03219 | 0.03219 | 0.03219 | 0.0 | 0.85 Comm | 0.032993 | 0.032993 | 0.032993 | 0.0 | 0.87 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.02 Other | | 0.08559 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 41 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1823745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823745 -19.307967 -19.307967 -4.8177756 -12.454477 10.662306 -12.661156 -19.307967 0 1823800 -19.308096 -19.308096 0.14226821 -0.016842205 0.1233352 0.32031164 -19.308096 0 1823900 -19.308098 -19.308098 0.085251316 0.16072696 0.056595285 0.0384317 -19.308098 0 1824000 -19.308098 -19.308098 0.092994087 0.074175735 0.022466529 0.18234 -19.308098 0 1824100 -19.308099 -19.308099 0.0088902895 -0.014889949 0.017495778 0.02406504 -19.308099 0 1824200 -19.3081 -19.3081 0.0010783172 0.0014508218 -0.001110172 0.0028943017 -19.3081 0 1824300 -19.3081 -19.3081 -0.00073712267 -0.0010872925 -0.00037396806 -0.00075010749 -19.3081 0 1824400 -19.3081 -19.3081 3.0868711e-05 1.677971e-05 7.0027301e-05 5.7991226e-06 -19.3081 0 1824451 -19.3081 -19.3081 -1.2565034e-08 1.6427677e-07 -5.186621e-08 -1.5010566e-07 -19.3081 0 Loop time of 3.71844 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3079674151 -19.3081004302 -19.3081004302 Force two-norm initial, final = 0.0876052 4.76943e-08 Force max component initial, final = 0.0531606 9.31691e-09 Final line search alpha, max atom move = 0.5 4.65846e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5926 | 3.5926 | 3.5926 | 0.0 | 96.62 Neigh | 0.0093956 | 0.0093956 | 0.0093956 | 0.0 | 0.25 Comm | 0.030743 | 0.030743 | 0.030743 | 0.0 | 0.83 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.02 Other | | 0.0849 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1824451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824451 -19.307227 -19.307227 0.99670206 -12.396342 12.572266 2.814182 -19.307227 0 1824500 -19.307246 -19.307246 -0.0037045951 0.059304758 -0.12167154 0.051253 -19.307246 0 1824580 -19.307246 -19.307246 0.00053154342 -0.0010375394 0.0012911338 0.0013410359 -19.307246 0 Loop time of 0.672905 on 1 procs for 129 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3072269807 -19.3072463949 -19.3072463949 Force two-norm initial, final = 0.0750945 1.3917e-05 Force max component initial, final = 0.0527803 5.62981e-06 Final line search alpha, max atom move = 1 5.62981e-06 Iterations, force evaluations = 129 258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64872 | 0.64872 | 0.64872 | 0.0 | 96.41 Neigh | 0.003176 | 0.003176 | 0.003176 | 0.0 | 0.47 Comm | 0.0056987 | 0.0056987 | 0.0056987 | 0.0 | 0.85 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Other | | 0.01517 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1824580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824580 -19.309785 -19.309785 -2.9613831 -0.53069184 -0.37953592 -7.9739215 -19.309785 0 1824600 -19.309829 -19.309829 -0.10975381 -0.13506143 -0.068481746 -0.12571827 -19.309829 0 1824700 -19.309833 -19.309833 0.045447338 -0.039875967 0.029000572 0.14721741 -19.309833 0 1824800 -19.309833 -19.309833 0.076296046 0.008324803 0.10757046 0.11299288 -19.309833 0 1824900 -19.309833 -19.309833 0.064936618 0.081044133 0.059408648 0.054357073 -19.309833 0 1825000 -19.309834 -19.309834 0.0066477581 -0.00027796058 0.042270158 -0.022048923 -19.309834 0 1825100 -19.309834 -19.309834 0.00016780347 0.00010313057 -0.001993297 0.0023935768 -19.309834 0 1825200 -19.309834 -19.309834 0.0001060937 0.00071148343 -0.0016536376 0.0012604353 -19.309834 0 1825300 -19.309834 -19.309834 -0.00024039148 -0.00013234632 4.2867457e-05 -0.00063169558 -19.309834 0 1825400 -19.309834 -19.309834 -6.5451196e-06 -1.4401662e-05 -2.7086064e-05 2.1852367e-05 -19.309834 0 1825500 -19.309834 -19.309834 3.6881056e-06 -2.5937701e-06 9.0335891e-06 4.6244978e-06 -19.309834 0 1825600 -19.309834 -19.309834 5.6308905e-07 5.3867124e-06 -4.3077902e-06 6.1034498e-07 -19.309834 0 1825604 -19.309834 -19.309834 1.7318798e-07 1.6717189e-06 -1.0592513e-06 -9.2903645e-08 -19.309834 0 Loop time of 5.40769 on 1 procs for 1024 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3097854156 -19.3098336368 -19.3098336368 Force two-norm initial, final = 0.0342391 9.11602e-09 Force max component initial, final = 0.0334766 7.01769e-09 Final line search alpha, max atom move = 1 7.01769e-09 Iterations, force evaluations = 1024 2047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2332 | 5.2332 | 5.2332 | 0.0 | 96.77 Neigh | 0.0079718 | 0.0079718 | 0.0079718 | 0.0 | 0.15 Comm | 0.043955 | 0.043955 | 0.043955 | 0.0 | 0.81 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.00 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.02 Other | | 0.1214 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1825604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825604 -19.305673 -19.305673 4.9089761 -11.868951 13.67112 12.924758 -19.305673 0 1825700 -19.305804 -19.305804 -0.06592909 -0.05499727 -0.099856215 -0.042933786 -19.305804 0 1825800 -19.305805 -19.305805 -0.026908465 -0.050882587 -0.013985708 -0.015857101 -19.305805 0 1825900 -19.305805 -19.305805 -0.026678186 -0.053868362 -0.012132577 -0.014033619 -19.305805 0 1826000 -19.305805 -19.305805 -0.00044990345 -0.0017532531 -0.00025931819 0.00066286097 -19.305805 0 1826100 -19.305805 -19.305805 -0.010499904 -0.0067548526 -0.018286008 -0.0064588503 -19.305805 0 1826200 -19.305805 -19.305805 -0.0048781341 -0.012084949 -0.0021020824 -0.00044737124 -19.305805 0 1826300 -19.305805 -19.305805 -0.00010561185 -0.00058160681 0.00085535268 -0.00059058142 -19.305805 0 1826318 -19.305805 -19.305805 -1.3932772e-05 3.5862292e-06 -2.3802304e-05 -2.1582241e-05 -19.305805 0 Loop time of 3.75101 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3056730434 -19.3058048086 -19.3058048086 Force two-norm initial, final = 0.0940031 1.46323e-06 Force max component initial, final = 0.0573903 3.07887e-07 Final line search alpha, max atom move = 0.5 1.53944e-07 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6177 | 3.6177 | 3.6177 | 0.0 | 96.45 Neigh | 0.015837 | 0.015837 | 0.015837 | 0.0 | 0.42 Comm | 0.031653 | 0.031653 | 0.031653 | 0.0 | 0.84 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.02 Other | | 0.08504 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1826318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826318 -19.299434 -19.299434 7.9725683 -9.7542299 13.283667 20.388268 -19.299434 0 1826400 -19.29972 -19.29972 -0.93869707 -1.6882204 -1.040175 -0.087695736 -19.29972 0 1826500 -19.299722 -19.299722 0.0079582035 0.019458454 -0.010204542 0.014620698 -19.299722 0 1826600 -19.299722 -19.299722 0.0040514383 0.0024375895 0.011805366 -0.0020886404 -19.299722 0 1826700 -19.299722 -19.299722 -0.00028603377 0.0039699602 0.00067552285 -0.0055035843 -19.299722 0 1826800 -19.299722 -19.299722 0.0083867601 0.0092621745 0.0070371159 0.00886099 -19.299722 0 1826900 -19.299722 -19.299722 -0.0001640623 -0.00081037474 -0.0010644403 0.0013826281 -19.299722 0 1827000 -19.299722 -19.299722 -0.00058832475 -0.00040783346 -0.00055427635 -0.00080286444 -19.299722 0 1827094 -19.299722 -19.299722 0.00023299085 9.2256985e-05 0.00048983112 0.00011688445 -19.299722 0 Loop time of 4.10304 on 1 procs for 776 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.299434496 -19.2997222534 -19.2997222534 Force two-norm initial, final = 0.111312 2.15483e-06 Force max component initial, final = 0.0855993 2.05663e-06 Final line search alpha, max atom move = 1 2.05663e-06 Iterations, force evaluations = 776 1549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.95 | 3.95 | 3.95 | 0.0 | 96.27 Neigh | 0.026803 | 0.026803 | 0.026803 | 0.0 | 0.65 Comm | 0.034455 | 0.034455 | 0.034455 | 0.0 | 0.84 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.02 Other | | 0.09094 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1827094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827094 -19.292759 -19.292759 8.8702689 -8.133634 11.832936 22.911505 -19.292759 0 1827100 -19.292986 -19.292986 -1.9849028 -14.40921 2.1187364 6.3357654 -19.292986 0 1827200 -19.293103 -19.293103 -0.0097420385 -0.0049446463 -0.014502909 -0.0097785599 -19.293103 0 1827300 -19.293104 -19.293104 0.032536022 0.072417992 0.0099073929 0.015282682 -19.293104 0 1827400 -19.293104 -19.293104 0.021113863 0.021829075 0.04842265 -0.0069101374 -19.293104 0 1827500 -19.293104 -19.293104 0.01036912 0.017571509 0.0060388844 0.0074969654 -19.293104 0 1827600 -19.293104 -19.293104 0.00014954168 0.0001413711 7.4823673e-05 0.00023243026 -19.293104 0 1827642 -19.293104 -19.293104 4.074572e-06 0.00013298823 -0.00017382765 5.3063129e-05 -19.293104 0 Loop time of 2.89094 on 1 procs for 548 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2927594988 -19.2931038108 -19.2931038108 Force two-norm initial, final = 0.115001 1.05891e-06 Force max component initial, final = 0.0962132 7.30055e-07 Final line search alpha, max atom move = 1 7.30055e-07 Iterations, force evaluations = 548 1095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7711 | 2.7711 | 2.7711 | 0.0 | 95.85 Neigh | 0.029509 | 0.029509 | 0.029509 | 0.0 | 1.02 Comm | 0.025208 | 0.025208 | 0.025208 | 0.0 | 0.87 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.02 Other | | 0.06452 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43682 ave 43682 max 43682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43682 Ave neighs/atom = 376.569 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1827642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827642 -19.286684 -19.286684 7.7384069 -6.5979107 9.3555737 20.457558 -19.286684 0 1827700 -19.286963 -19.286963 -0.10846188 -0.0019350897 -0.18905456 -0.13439599 -19.286963 0 1827800 -19.28697 -19.28697 0.017970338 0.05251134 -0.061691034 0.063090709 -19.28697 0 1827900 -19.286971 -19.286971 -0.0060592968 0.00076162916 -0.024406138 0.0054666187 -19.286971 0 1828000 -19.286971 -19.286971 -0.00043193792 -0.00049487784 -0.00044488998 -0.00035604595 -19.286971 0 1828100 -19.286971 -19.286971 5.8891595e-05 0.00034711997 0.0002805171 -0.00045096228 -19.286971 0 1828173 -19.286971 -19.286971 -8.809687e-08 1.3640195e-07 3.9312416e-07 -7.9381672e-07 -19.286971 0 Loop time of 2.80621 on 1 procs for 531 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2866835549 -19.2869705153 -19.2869705153 Force two-norm initial, final = 0.0998961 5.00423e-09 Force max component initial, final = 0.0859289 3.33416e-09 Final line search alpha, max atom move = 1 3.33416e-09 Iterations, force evaluations = 531 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6991 | 2.6991 | 2.6991 | 0.0 | 96.18 Neigh | 0.02038 | 0.02038 | 0.02038 | 0.0 | 0.73 Comm | 0.023698 | 0.023698 | 0.023698 | 0.0 | 0.84 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.00 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.02 Other | | 0.06249 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44042 ave 44042 max 44042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44042 Ave neighs/atom = 379.672 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1828173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828173 -19.281742 -19.281742 6.4641553 -4.7892227 7.2763646 16.905324 -19.281742 0 1828200 -19.281919 -19.281919 -0.40671279 -0.23849785 -0.4386566 -0.54298391 -19.281919 0 1828300 -19.281936 -19.281936 0.12155628 0.17611703 0.037238997 0.1513128 -19.281936 0 1828400 -19.281936 -19.281936 0.055920874 0.015499447 -0.0047248576 0.15698803 -19.281936 0 1828500 -19.281936 -19.281936 0.1004929 0.16337961 0.036635383 0.10146371 -19.281936 0 1828600 -19.281937 -19.281937 0.012039576 0.057518187 -0.0045318655 -0.016867592 -19.281937 0 1828700 -19.281937 -19.281937 -0.036147424 0.020828969 -0.055728856 -0.073542385 -19.281937 0 1828800 -19.281937 -19.281937 -0.0075328207 -0.010164301 -0.0059975568 -0.0064366042 -19.281937 0 1828900 -19.281937 -19.281937 -0.00084701653 -0.0021792269 0.00051258574 -0.00087440842 -19.281937 0 1829000 -19.281937 -19.281937 -0.00039594335 -0.003730215 0.0020474709 0.0004949141 -19.281937 0 1829100 -19.281937 -19.281937 0.00013470734 -0.0022277757 0.00059278062 0.0020391171 -19.281937 0 1829200 -19.281937 -19.281937 0.00065096525 -0.00059631679 -0.00034771244 0.002896925 -19.281937 0 1829285 -19.281937 -19.281937 6.2921816e-05 0.00016791838 2.9942873e-05 -9.0958064e-06 -19.281937 0 Loop time of 5.83167 on 1 procs for 1112 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2817423944 -19.281937443 -19.281937443 Force two-norm initial, final = 0.0810725 1.33439e-06 Force max component initial, final = 0.0710233 7.05647e-07 Final line search alpha, max atom move = 1 7.05647e-07 Iterations, force evaluations = 1112 2221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6321 | 5.6321 | 5.6321 | 0.0 | 96.58 Neigh | 0.020708 | 0.020708 | 0.020708 | 0.0 | 0.36 Comm | 0.048021 | 0.048021 | 0.048021 | 0.0 | 0.82 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.00 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.02 Other | | 0.1297 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44482 ave 44482 max 44482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44482 Ave neighs/atom = 383.466 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1829285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829285 -19.278265 -19.278265 4.5742498 -3.0684418 4.7918571 11.999334 -19.278265 0 1829300 -19.278344 -19.278344 0.21736977 0.49016071 -0.31999855 0.48194715 -19.278344 0 1829400 -19.278364 -19.278364 0.11452279 0.15634344 -0.036691687 0.22391662 -19.278364 0 1829500 -19.278364 -19.278364 -0.012162877 -0.01736386 0.052957413 -0.072082183 -19.278364 0 1829600 -19.278364 -19.278364 -0.0005380123 -0.0028353647 0.00034681582 0.00087451193 -19.278364 0 1829700 -19.278364 -19.278364 -0.00053265242 -0.0010480946 -0.00063130158 8.1438958e-05 -19.278364 0 1829800 -19.278364 -19.278364 0.00047280696 -0.00030337537 0.00037320356 0.0013485927 -19.278364 0 1829900 -19.278364 -19.278364 0.00011018426 0.00032414444 0.00014468891 -0.00013828057 -19.278364 0 1829991 -19.278364 -19.278364 1.8833347e-08 1.3038455e-06 -1.515045e-06 2.6769952e-07 -19.278364 0 Loop time of 3.73948 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2782652642 -19.2783635835 -19.2783635835 Force two-norm initial, final = 0.056642 9.88863e-08 Force max component initial, final = 0.0504213 2.12337e-08 Final line search alpha, max atom move = 0.5 1.06169e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6107 | 3.6107 | 3.6107 | 0.0 | 96.56 Neigh | 0.012847 | 0.012847 | 0.012847 | 0.0 | 0.34 Comm | 0.031062 | 0.031062 | 0.031062 | 0.0 | 0.83 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.02 Other | | 0.08408 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44522 ave 44522 max 44522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44522 Ave neighs/atom = 383.81 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1829991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829991 -19.276405 -19.276405 2.4291397 -1.6602774 2.5032523 6.4444441 -19.276405 0 1830000 -19.276425 -19.276425 0.22436101 2.853283 -0.38040448 -1.7997956 -19.276425 0 1830100 -19.276434 -19.276434 0.020397313 0.00035055835 0.022638294 0.038203086 -19.276434 0 1830200 -19.276434 -19.276434 0.0065085903 0.009307328 0.010181036 3.7406859e-05 -19.276434 0 1830300 -19.276434 -19.276434 0.0033455216 0.0038567961 -0.0022412053 0.0084209741 -19.276434 0 1830374 -19.276434 -19.276434 -3.2649054e-06 5.5052055e-06 -1.5598379e-05 2.9845782e-07 -19.276434 0 Loop time of 2.03314 on 1 procs for 383 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2764047243 -19.2764336799 -19.2764336799 Force two-norm initial, final = 0.0303368 9.75561e-07 Force max component initial, final = 0.0270832 1.78966e-07 Final line search alpha, max atom move = 0.5 8.94832e-08 Iterations, force evaluations = 383 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9672 | 1.9672 | 1.9672 | 0.0 | 96.75 Neigh | 0.0031672 | 0.0031672 | 0.0031672 | 0.0 | 0.16 Comm | 0.016571 | 0.016571 | 0.016571 | 0.0 | 0.82 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.02 Other | | 0.04579 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44522 ave 44522 max 44522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44522 Ave neighs/atom = 383.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1830374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830374 -19.276215 -19.276215 0.148812 -0.48317475 0.23534917 0.69426157 -19.276215 0 1830400 -19.276215 -19.276215 0.0043363238 0.013580469 0.0082090357 -0.0087805327 -19.276215 0 1830500 -19.276215 -19.276215 0.001305248 0.0047431019 -0.0057354218 0.0049080638 -19.276215 0 1830600 -19.276215 -19.276215 0.00046095217 0.0066901125 0.0027841046 -0.0080913606 -19.276215 0 1830700 -19.276215 -19.276215 0.00013643998 -0.0018372598 0.0012755869 0.00097099285 -19.276215 0 1830763 -19.276215 -19.276215 -4.446853e-05 -7.5419248e-05 1.4171288e-05 -7.2157631e-05 -19.276215 0 Loop time of 2.05322 on 1 procs for 389 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2762146607 -19.2762150776 -19.2762150776 Force two-norm initial, final = 0.00374637 1.02706e-06 Force max component initial, final = 0.00291788 3.1698e-07 Final line search alpha, max atom move = 0.5 1.5849e-07 Iterations, force evaluations = 389 777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9898 | 1.9898 | 1.9898 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016605 | 0.016605 | 0.016605 | 0.0 | 0.81 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.00 Modify | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.02 Other | | 0.04638 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44522 ave 44522 max 44522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44522 Ave neighs/atom = 383.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1830763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830763 -19.277699 -19.277699 -1.7953091 1.2133633 -1.8213214 -4.7779692 -19.277699 0 1830800 -19.277714 -19.277714 -0.083014553 -0.038520426 -0.13150197 -0.079021263 -19.277714 0 1830900 -19.277715 -19.277715 0.018234393 0.02531114 0.019764088 0.0096279506 -19.277715 0 1831000 -19.277715 -19.277715 0.022741525 0.022915468 0.013886147 0.03142296 -19.277715 0 1831100 -19.277715 -19.277715 0.0083043886 0.0051551086 -0.0039530852 0.023711142 -19.277715 0 1831200 -19.277715 -19.277715 0.0029299837 0.0068517206 0.0045810081 -0.0026427776 -19.277715 0 1831300 -19.277715 -19.277715 5.1533365e-05 -0.00011169559 0.00027140765 -5.1119602e-06 -19.277715 0 1831400 -19.277715 -19.277715 5.9415732e-06 -1.7784724e-06 -9.1982603e-06 2.8801452e-05 -19.277715 0 1831459 -19.277715 -19.277715 -1.2291914e-06 -1.8765812e-06 5.7606832e-07 -2.3870612e-06 -19.277715 0 Loop time of 3.66175 on 1 procs for 696 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.277698847 -19.2777149296 -19.2777149296 Force two-norm initial, final = 0.0224162 1.53494e-08 Force max component initial, final = 0.0200812 1.00326e-08 Final line search alpha, max atom move = 1 1.00326e-08 Iterations, force evaluations = 696 1391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5422 | 3.5422 | 3.5422 | 0.0 | 96.73 Neigh | 0.0064223 | 0.0064223 | 0.0064223 | 0.0 | 0.18 Comm | 0.030074 | 0.030074 | 0.030074 | 0.0 | 0.82 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.02 Other | | 0.08231 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44546 ave 44546 max 44546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44546 Ave neighs/atom = 384.017 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1831459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831459 -19.280811 -19.280811 -3.8044788 2.70024 -3.959536 -10.15414 -19.280811 0 1831500 -19.280879 -19.280879 0.017844458 -0.27546603 0.16768179 0.16131761 -19.280879 0 1831600 -19.280884 -19.280884 0.08579484 -0.16096053 0.26187504 0.15647001 -19.280884 0 1831700 -19.280884 -19.280884 0.0020360704 0.021677367 -0.0070079691 -0.0085611868 -19.280884 0 1831800 -19.280884 -19.280884 -0.010973533 -0.029492943 -0.012395383 0.0089677266 -19.280884 0 1831900 -19.280884 -19.280884 -0.00051175493 0.0043730761 0.0025757714 -0.0084841124 -19.280884 0 1832000 -19.280884 -19.280884 0.00032984468 5.4820716e-05 0.00012695072 0.00080776261 -19.280884 0 1832100 -19.280884 -19.280884 -0.0005441936 -0.00051098298 -0.00049449809 -0.00062709973 -19.280884 0 1832171 -19.280884 -19.280884 -1.8653845e-07 -9.2104604e-10 -3.133505e-07 -2.4534381e-07 -19.280884 0 Loop time of 3.82072 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2808108627 -19.2808837787 -19.2808837787 Force two-norm initial, final = 0.0478727 5.09021e-08 Force max component initial, final = 0.0426743 1.45885e-08 Final line search alpha, max atom move = 0.5 7.29424e-09 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6881 | 3.6881 | 3.6881 | 0.0 | 96.53 Neigh | 0.016351 | 0.016351 | 0.016351 | 0.0 | 0.43 Comm | 0.031037 | 0.031037 | 0.031037 | 0.0 | 0.81 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.02 Other | | 0.08438 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44520 ave 44520 max 44520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44520 Ave neighs/atom = 383.793 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1832171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832171 -19.285433 -19.285433 -5.5521434 4.1033055 -6.0199289 -14.739807 -19.285433 0 1832200 -19.285575 -19.285575 0.3173962 0.37931615 0.27551086 0.29736159 -19.285575 0 1832300 -19.285589 -19.285589 0.13785195 0.38843517 0.031487554 -0.0063668739 -19.285589 0 1832400 -19.28559 -19.28559 0.16486809 0.088768055 0.15782051 0.24801572 -19.28559 0 1832500 -19.28559 -19.28559 0.095808523 -0.014509015 0.11482634 0.18710824 -19.28559 0 1832600 -19.285591 -19.285591 0.00042198479 -0.0011980728 0.0012646869 0.0011993402 -19.285591 0 1832700 -19.285591 -19.285591 0.00020675287 -0.00029670744 0.0011289733 -0.00021200726 -19.285591 0 1832800 -19.285591 -19.285591 0.00013493535 -6.0961823e-05 0.00032336117 0.00014240669 -19.285591 0 1832877 -19.285591 -19.285591 9.4522516e-10 1.7872925e-08 -5.5010046e-08 3.9972796e-08 -19.285591 0 Loop time of 3.73045 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2854328863 -19.2855911439 -19.2855911439 Force two-norm initial, final = 0.0700975 9.53979e-09 Force max component initial, final = 0.0619392 1.77443e-09 Final line search alpha, max atom move = 0.5 8.87215e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5928 | 3.5928 | 3.5928 | 0.0 | 96.31 Neigh | 0.022499 | 0.022499 | 0.022499 | 0.0 | 0.60 Comm | 0.031159 | 0.031159 | 0.031159 | 0.0 | 0.84 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.02 Other | | 0.08316 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44200 ave 44200 max 44200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44200 Ave neighs/atom = 381.034 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1832877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832877 -19.291276 -19.291276 -6.8630556 5.5666205 -7.9596227 -18.196164 -19.291276 0 1832900 -19.291493 -19.291493 0.074815707 -0.50081076 0.19885805 0.52639984 -19.291493 0 1833000 -19.29152 -19.29152 -0.19355339 -0.021501727 0.21739989 -0.77655833 -19.29152 0 1833100 -19.291525 -19.291525 -0.001498224 -0.052941487 0.009751686 0.038695129 -19.291525 0 1833200 -19.291525 -19.291525 0.017984575 0.029432247 0.027685366 -0.003163887 -19.291525 0 1833300 -19.291525 -19.291525 0.00047665293 0.00076410943 0.0036704611 -0.0030046117 -19.291525 0 1833400 -19.291525 -19.291525 0.0022483107 0.0041419097 -0.0032506959 0.0058537181 -19.291525 0 1833500 -19.291525 -19.291525 -0.005929535 -0.0096281969 -0.0034660414 -0.0046943666 -19.291525 0 1833600 -19.291525 -19.291525 8.1377811e-05 -0.00024106968 -0.00012867963 0.00061388274 -19.291525 0 1833700 -19.291525 -19.291525 0.00019640276 0.00011164546 0.0001350734 0.00034248943 -19.291525 0 1833800 -19.291525 -19.291525 0.0001238869 0.00024477205 0.00020015379 -7.3265123e-05 -19.291525 0 1833900 -19.291525 -19.291525 -3.3408468e-05 3.9027123e-05 2.8692099e-05 -0.00016794463 -19.291525 0 1833907 -19.291525 -19.291525 -0.0001731914 -0.00016426203 -0.00016305187 -0.0001922603 -19.291525 0 Loop time of 5.48892 on 1 procs for 1030 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2912761841 -19.2915252517 -19.2915252517 Force two-norm initial, final = 0.087914 1.62476e-06 Force max component initial, final = 0.0764507 8.0781e-07 Final line search alpha, max atom move = 1 8.0781e-07 Iterations, force evaluations = 1030 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3002 | 5.3002 | 5.3002 | 0.0 | 96.56 Neigh | 0.021136 | 0.021136 | 0.021136 | 0.0 | 0.39 Comm | 0.044752 | 0.044752 | 0.044752 | 0.0 | 0.82 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.00 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.02 Other | | 0.1217 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43944 ave 43944 max 43944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43944 Ave neighs/atom = 378.828 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1833907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833907 -19.297838 -19.297838 -7.5708218 7.1948118 -9.8449386 -20.062339 -19.297838 0 1834000 -19.29814 -19.29814 0.25822278 0.23806149 0.24582525 0.29078161 -19.29814 0 1834100 -19.29815 -19.29815 -0.0067301744 -0.010961282 -0.0022053361 -0.0070239052 -19.29815 0 1834200 -19.29815 -19.29815 -0.00031439816 -0.00010885354 -0.00065558863 -0.0001787523 -19.29815 0 1834300 -19.29815 -19.29815 0.0013572539 6.7142995e-05 0.0010935278 0.002911091 -19.29815 0 1834329 -19.29815 -19.29815 0.00012482779 1.7660553e-05 -1.6344417e-05 0.00037316723 -19.29815 0 Loop time of 2.25343 on 1 procs for 422 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2978377403 -19.2981497977 -19.2981497977 Force two-norm initial, final = 0.0999768 1.90879e-06 Force max component initial, final = 0.0842741 1.56761e-06 Final line search alpha, max atom move = 1 1.56761e-06 Iterations, force evaluations = 422 843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1508 | 2.1508 | 2.1508 | 0.0 | 95.45 Neigh | 0.032046 | 0.032046 | 0.032046 | 0.0 | 1.42 Comm | 0.019978 | 0.019978 | 0.019978 | 0.0 | 0.89 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.02 Other | | 0.05011 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43656 ave 43656 max 43656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43656 Ave neighs/atom = 376.345 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1834329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834329 -19.304275 -19.304275 -7.4634616 8.7843608 -11.516375 -19.65837 -19.304275 0 1834400 -19.30456 -19.30456 -0.051268662 -0.089676502 -0.089412484 0.025283001 -19.30456 0 1834500 -19.30457 -19.30457 0.0087823775 0.080031039 0.11279407 -0.16647797 -19.30457 0 1834600 -19.30457 -19.30457 0.017759968 -0.031746064 0.14561991 -0.060593941 -19.30457 0 1834700 -19.30457 -19.30457 0.00012572661 -0.00019605342 0.00067883819 -0.00010560494 -19.30457 0 1834800 -19.30457 -19.30457 -0.00015391297 0.00044489393 0.00044530867 -0.0013519415 -19.30457 0 1834900 -19.30457 -19.30457 -0.00063315359 -7.4319837e-05 -0.00029504719 -0.0015300938 -19.30457 0 1835000 -19.30457 -19.30457 -0.00058053952 -0.00053714357 -0.00048364126 -0.00072083374 -19.30457 0 1835002 -19.30457 -19.30457 0.0010871124 0.00097898019 0.00088025772 0.0014020994 -19.30457 0 Loop time of 3.5492 on 1 procs for 673 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3042752163 -19.3045702733 -19.3045702733 Force two-norm initial, final = 0.103775 8.10031e-06 Force max component initial, final = 0.0825584 5.88868e-06 Final line search alpha, max atom move = 1 5.88868e-06 Iterations, force evaluations = 673 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3953 | 3.3953 | 3.3953 | 0.0 | 95.67 Neigh | 0.041615 | 0.041615 | 0.041615 | 0.0 | 1.17 Comm | 0.031533 | 0.031533 | 0.031533 | 0.0 | 0.89 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.02 Other | | 0.07999 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43664 ave 43664 max 43664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43664 Ave neighs/atom = 376.414 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1835002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835002 -19.309226 -19.309226 -5.5148619 10.681216 -12.666168 -14.559634 -19.309226 0 1835100 -19.309398 -19.309398 -0.067412936 -0.17903435 -0.038386718 0.015182261 -19.309398 0 1835200 -19.309399 -19.309399 -0.011483221 -0.0077615874 -0.0075793693 -0.019108705 -19.309399 0 1835300 -19.309399 -19.309399 0.019481686 -0.0042527654 0.016969189 0.045728634 -19.309399 0 1835400 -19.309399 -19.309399 -0.0012011336 0.0011243326 -0.0031400199 -0.0015877134 -19.309399 0 1835500 -19.309399 -19.309399 0.00031019147 0.0010018381 -0.0002784461 0.00020718245 -19.309399 0 1835600 -19.309399 -19.309399 -6.1489106e-06 -6.6913163e-06 -3.765465e-05 2.5899234e-05 -19.309399 0 1835700 -19.309399 -19.309399 -1.2662816e-06 -4.5206954e-06 2.1551428e-06 -1.4332921e-06 -19.309399 0 1835760 -19.309399 -19.309399 1.3720581e-05 1.1881619e-05 1.5612604e-05 1.3667521e-05 -19.309399 0 Loop time of 3.97673 on 1 procs for 758 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3092259619 -19.3093994897 -19.3093994897 Force two-norm initial, final = 0.0933955 1.00922e-07 Force max component initial, final = 0.0611324 6.5557e-08 Final line search alpha, max atom move = 1 6.5557e-08 Iterations, force evaluations = 758 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8332 | 3.8332 | 3.8332 | 0.0 | 96.39 Neigh | 0.019186 | 0.019186 | 0.019186 | 0.0 | 0.48 Comm | 0.033621 | 0.033621 | 0.033621 | 0.0 | 0.85 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.00 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.02 Other | | 0.0899 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43656 ave 43656 max 43656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43656 Ave neighs/atom = 376.345 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1835760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835760 -19.310888 -19.310888 -1.7328818 12.423774 -12.974359 -4.6480599 -19.310888 0 1835800 -19.310918 -19.310918 -0.016702647 0.071007098 0.018201765 -0.1393168 -19.310918 0 1835900 -19.310918 -19.310918 -0.019250852 -0.02563813 -0.0057362729 -0.026378154 -19.310918 0 1836000 -19.310918 -19.310918 0.0098679179 0.016810828 0.0047403 0.0080526261 -19.310918 0 1836100 -19.310918 -19.310918 -0.0094275987 -0.017892057 -0.006394132 -0.003996607 -19.310918 0 1836200 -19.310918 -19.310918 0.00362446 0.0018935586 0.0070008975 0.0019789239 -19.310918 0 1836300 -19.310918 -19.310918 4.5425873e-05 6.2788046e-05 3.4587617e-05 3.8901956e-05 -19.310918 0 1836400 -19.310918 -19.310918 2.5207832e-05 7.9617178e-05 -3.0183983e-05 2.6190303e-05 -19.310918 0 1836474 -19.310918 -19.310918 -2.8414737e-09 -2.0783377e-09 -5.2061877e-08 4.5615794e-08 -19.310918 0 Loop time of 3.74851 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3108877406 -19.3109184259 -19.3109184259 Force two-norm initial, final = 0.0779923 1.2741e-08 Force max component initial, final = 0.0544677 3.22045e-09 Final line search alpha, max atom move = 0.5 1.61022e-09 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6286 | 3.6286 | 3.6286 | 0.0 | 96.80 Neigh | 0.003175 | 0.003175 | 0.003175 | 0.0 | 0.08 Comm | 0.030729 | 0.030729 | 0.030729 | 0.0 | 0.82 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.02 Other | | 0.08521 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43624 ave 43624 max 43624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43624 Ave neighs/atom = 376.069 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1836474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836474 -19.307521 -19.307521 3.9561851 13.454675 -12.17623 10.590111 -19.307521 0 1836500 -19.307607 -19.307607 -0.34212626 -0.48214853 -0.22144275 -0.32278749 -19.307607 0 1836600 -19.307615 -19.307615 0.098445811 0.078610327 0.20869582 0.0080312873 -19.307615 0 1836700 -19.307615 -19.307615 -0.0048226358 -0.0024658744 -0.010405707 -0.0015963262 -19.307615 0 1836800 -19.307615 -19.307615 -6.3586577e-06 0.0010361814 0.00051154929 -0.0015668067 -19.307615 0 1836900 -19.307615 -19.307615 -0.00022134351 -0.0003616191 -0.00066397318 0.00036156177 -19.307615 0 1837000 -19.307615 -19.307615 0.00017472682 -7.9129903e-05 8.3400744e-05 0.00051990963 -19.307615 0 1837100 -19.307615 -19.307615 0.0010358077 0.00074497451 0.0006892196 0.0016732291 -19.307615 0 1837194 -19.307615 -19.307615 1.5835131e-06 -6.4426547e-05 -6.5319083e-05 0.00013449617 -19.307615 0 Loop time of 3.80883 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3075210634 -19.3076149795 -19.3076149795 Force two-norm initial, final = 0.0886425 8.98754e-07 Force max component initial, final = 0.0564815 5.64582e-07 Final line search alpha, max atom move = 0.5 2.82291e-07 Iterations, force evaluations = 720 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.675 | 3.675 | 3.675 | 0.0 | 96.49 Neigh | 0.014972 | 0.014972 | 0.014972 | 0.0 | 0.39 Comm | 0.031884 | 0.031884 | 0.031884 | 0.0 | 0.84 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.00 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.02 Other | | 0.0862 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43656 ave 43656 max 43656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43656 Ave neighs/atom = 376.345 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1837194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837194 -19.298422 -19.298422 10.71226 13.333947 -10.233296 29.03613 -19.298422 0 1837200 -19.298812 -19.298812 -3.1107424 0.45335438 -16.57816 6.7925782 -19.298812 0 1837300 -19.298999 -19.298999 -0.028605071 0.21973425 -0.23923118 -0.066318284 -19.298999 0 1837400 -19.299001 -19.299001 0.095518236 -0.00010428761 0.14782882 0.13883018 -19.299001 0 1837500 -19.299001 -19.299001 -0.074928747 -0.035617417 -0.10719172 -0.081977105 -19.299001 0 1837600 -19.299001 -19.299001 0.00029626738 -0.0022274989 0.00085418011 0.0022621209 -19.299001 0 1837700 -19.299001 -19.299001 0.0017883549 0.0025567919 -0.010730768 0.013539041 -19.299001 0 1837800 -19.299001 -19.299001 -0.001188252 0.00061739903 -0.00027041513 -0.0039117399 -19.299001 0 1837900 -19.299001 -19.299001 -0.0024620831 -0.0032281163 -0.00090702277 -0.0032511103 -19.299001 0 1837941 -19.299001 -19.299001 -0.00046529626 -0.00067709966 -0.00016072827 -0.00055806086 -19.299001 0 Loop time of 3.94852 on 1 procs for 747 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2984221146 -19.2990014953 -19.2990014953 Force two-norm initial, final = 0.142914 3.89096e-06 Force max component initial, final = 0.121904 2.8431e-06 Final line search alpha, max atom move = 1 2.8431e-06 Iterations, force evaluations = 747 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7882 | 3.7882 | 3.7882 | 0.0 | 95.94 Neigh | 0.037025 | 0.037025 | 0.037025 | 0.0 | 0.94 Comm | 0.033855 | 0.033855 | 0.033855 | 0.0 | 0.86 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.02 Other | | 0.08858 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43624 ave 43624 max 43624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43624 Ave neighs/atom = 376.069 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1837941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837941 -19.284613 -19.284613 16.744667 11.55811 -7.7273885 46.403279 -19.284613 0 1838000 -19.285944 -19.285944 -0.2718412 -0.12684149 -0.11555945 -0.57312266 -19.285944 0 1838100 -19.285985 -19.285985 -0.035200357 -0.013944407 0.03330616 -0.12496282 -19.285985 0 1838200 -19.285987 -19.285987 -0.090454942 0.036579544 -0.042649135 -0.26529523 -19.285987 0 1838300 -19.285987 -19.285987 -0.022045437 -0.011697516 -0.034177909 -0.020260886 -19.285987 0 1838400 -19.285987 -19.285987 0.0019135002 0.023207084 -0.017854573 0.00038798948 -19.285987 0 1838500 -19.285987 -19.285987 -0.0036888779 0.011784824 -0.0089948255 -0.013856633 -19.285987 0 1838600 -19.285987 -19.285987 5.2676165e-05 0.0057231658 -0.00078117168 -0.0047839656 -19.285987 0 1838700 -19.285987 -19.285987 0.0053826528 0.0066915163 0.0061300736 0.0033263685 -19.285987 0 1838800 -19.285987 -19.285987 -0.00028223359 -0.00028732928 -0.0002285147 -0.0003308568 -19.285987 0 1838900 -19.285987 -19.285987 3.0610971e-06 -4.1701491e-08 -3.1165012e-06 1.2341494e-05 -19.285987 0 1838998 -19.285987 -19.285987 9.3099358e-09 -6.3449812e-09 2.4344192e-08 9.9305964e-09 -19.285987 0 Loop time of 5.58981 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2846128232 -19.285987469 -19.285987469 Force two-norm initial, final = 0.207 5.50502e-09 Force max component initial, final = 0.194871 9.95392e-10 Final line search alpha, max atom move = 0.5 4.97696e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3699 | 5.3699 | 5.3699 | 0.0 | 96.07 Neigh | 0.046032 | 0.046032 | 0.046032 | 0.0 | 0.82 Comm | 0.047739 | 0.047739 | 0.047739 | 0.0 | 0.85 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 0.02 Other | | 0.1249 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43576 ave 43576 max 43576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43576 Ave neighs/atom = 375.655 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1838998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838998 -19.268287 -19.268287 20.811538 8.7612649 -5.2160957 58.889446 -19.268287 0 1839000 -19.268405 -19.268405 -1.0139827 1.4780295 2.3423728 -6.8623505 -19.268405 0 1839100 -19.270322 -19.270322 -0.28024662 -0.71648587 -0.34320051 0.21894652 -19.270322 0 1839200 -19.270349 -19.270349 0.32895748 0.009802916 -0.023849063 1.0009186 -19.270349 0 1839300 -19.270354 -19.270354 -0.028447924 0.46447504 -0.61212787 0.062309062 -19.270354 0 1839400 -19.270357 -19.270357 0.038677248 0.10360065 0.039377188 -0.0269461 -19.270357 0 1839500 -19.270357 -19.270357 0.050620937 -0.02327767 0.058865699 0.11627478 -19.270357 0 1839600 -19.270358 -19.270358 0.022315971 0.023706289 0.049649472 -0.0064078473 -19.270358 0 1839700 -19.270358 -19.270358 0.046253479 0.060656032 0.053940256 0.024164149 -19.270358 0 1839800 -19.270358 -19.270358 0.0087229799 0.025385543 8.5839716e-05 0.00069755703 -19.270358 0 1839900 -19.270358 -19.270358 -0.001535154 0.0019470124 -0.0038014175 -0.002751057 -19.270358 0 1840000 -19.270358 -19.270358 0.00015247128 0.00065665729 -0.00050339303 0.00030414958 -19.270358 0 1840100 -19.270358 -19.270358 -5.1425794e-06 -4.0028402e-05 -4.5885302e-05 7.0485966e-05 -19.270358 0 1840200 -19.270358 -19.270358 -2.965116e-07 -8.2371282e-06 7.1202312e-06 2.2736212e-07 -19.270358 0 1840300 -19.270358 -19.270358 -2.4322847e-07 -9.1183184e-08 -9.9942778e-07 3.6092556e-07 -19.270358 0 1840400 -19.270358 -19.270358 -3.5942487e-07 5.3802195e-07 -3.3488012e-07 -1.2814164e-06 -19.270358 0 1840417 -19.270358 -19.270358 7.2274611e-10 1.0632642e-08 -1.2723405e-08 4.2590011e-09 -19.270358 0 Loop time of 7.45225 on 1 procs for 1419 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2682874717 -19.2703580332 -19.2703580332 Force two-norm initial, final = 0.255604 4.19155e-10 Force max component initial, final = 0.247416 9.81356e-11 Final line search alpha, max atom move = 0.5 4.90678e-11 Iterations, force evaluations = 1419 2835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.162 | 7.162 | 7.162 | 0.0 | 96.10 Neigh | 0.058536 | 0.058536 | 0.058536 | 0.0 | 0.79 Comm | 0.063591 | 0.063591 | 0.063591 | 0.0 | 0.85 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.0013194 | 0.0013194 | 0.0013194 | 0.0 | 0.02 Other | | 0.1665 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43562 ave 43562 max 43562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43562 Ave neighs/atom = 375.534 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1840417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840417 -19.251496 -19.251496 22.42572 5.7375403 -3.2128536 64.752474 -19.251496 0 1840500 -19.253839 -19.253839 -1.2656268 0.37518097 -1.2280855 -2.9439758 -19.253839 0 1840600 -19.2539 -19.2539 -0.03683161 -0.16338216 0.44894203 -0.3960547 -19.2539 0 1840700 -19.253901 -19.253901 -0.0016294504 0.015962544 0.00027781943 -0.021128715 -19.253901 0 1840800 -19.253901 -19.253901 0.00079944656 0.00070090437 0.00066981416 0.0010276211 -19.253901 0 1840900 -19.253901 -19.253901 -1.7639444e-05 0.00017922212 0.00011573586 -0.00034787632 -19.253901 0 1841000 -19.253901 -19.253901 -0.00024944516 -0.00027234897 -0.00030175628 -0.00017423024 -19.253901 0 1841100 -19.253901 -19.253901 7.4971119e-05 -0.00010552695 -0.00013157023 0.00046201053 -19.253901 0 1841200 -19.253901 -19.253901 -7.3268897e-05 -0.0001151566 -3.0222337e-06 -0.00010162786 -19.253901 0 1841300 -19.253901 -19.253901 -1.5752143e-07 -1.3333123e-07 -3.5034906e-08 -3.0419817e-07 -19.253901 0 1841400 -19.253901 -19.253901 -6.5855986e-08 -1.2173866e-07 -6.0556924e-08 -1.527237e-08 -19.253901 0 1841489 -19.253901 -19.253901 2.8302413e-10 5.3543318e-10 -2.9395596e-11 3.430348e-10 -19.253901 0 Loop time of 5.68432 on 1 procs for 1072 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2514959275 -19.2539011516 -19.2539011516 Force two-norm initial, final = 0.278443 3.21748e-12 Force max component initial, final = 0.272201 2.25247e-12 Final line search alpha, max atom move = 1 2.25247e-12 Iterations, force evaluations = 1072 2139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4526 | 5.4526 | 5.4526 | 0.0 | 95.92 Neigh | 0.05518 | 0.05518 | 0.05518 | 0.0 | 0.97 Comm | 0.048843 | 0.048843 | 0.048843 | 0.0 | 0.86 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.02 Other | | 0.1265 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43530 ave 43530 max 43530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43530 Ave neighs/atom = 375.259 Neighbor list builds = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1841489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841489 -19.23557 -19.23557 21.88046 2.592269 -1.8491153 64.898226 -19.23557 0 1841500 -19.237373 -19.237373 -26.736379 -37.37545 -38.874392 -3.9592955 -19.237373 0 1841600 -19.237923 -19.237923 0.052578803 0.14430982 -0.0039932556 0.017419844 -19.237923 0 1841700 -19.237926 -19.237926 -0.041544696 0.1001863 -0.064164252 -0.16065614 -19.237926 0 1841800 -19.237926 -19.237926 -0.032274476 -0.030598823 -0.018889631 -0.047334975 -19.237926 0 1841900 -19.237927 -19.237927 -0.0030801897 -0.0028941677 8.3019947e-05 -0.0064294213 -19.237927 0 1842000 -19.237927 -19.237927 1.7812165e-05 -6.3107057e-05 3.4101661e-06 0.00011313339 -19.237927 0 1842084 -19.237927 -19.237927 -2.7537198e-05 1.3149323e-05 -3.4490248e-05 -6.127067e-05 -19.237927 0 Loop time of 3.12674 on 1 procs for 595 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2355698024 -19.2379265028 -19.2379265028 Force two-norm initial, final = 0.27804 3.21447e-07 Force max component initial, final = 0.272985 2.57708e-07 Final line search alpha, max atom move = 1 2.57708e-07 Iterations, force evaluations = 595 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9703 | 2.9703 | 2.9703 | 0.0 | 95.00 Neigh | 0.056057 | 0.056057 | 0.056057 | 0.0 | 1.79 Comm | 0.029169 | 0.029169 | 0.029169 | 0.0 | 0.93 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.00 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.02 Other | | 0.0705 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1842084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842084 -19.221106 -19.221106 20.231302 0.25631732 -0.96117045 61.39876 -19.221106 0 1842100 -19.222846 -19.222846 11.522761 -3.2847477 24.378233 13.474797 -19.222846 0 1842200 -19.223187 -19.223187 0.19605505 0.022180278 -0.32318013 0.88916499 -19.223187 0 1842300 -19.22319 -19.22319 -0.018867219 0.013752793 -0.083374919 0.01302047 -19.22319 0 1842400 -19.22319 -19.22319 -0.051250885 -0.13860376 -0.019887999 0.0047391031 -19.22319 0 1842500 -19.22319 -19.22319 -0.0035407562 -0.0069039299 -0.0013735372 -0.0023448015 -19.22319 0 1842600 -19.22319 -19.22319 -0.0048707768 -0.0051412984 -0.0096575031 0.00018647098 -19.22319 0 1842700 -19.22319 -19.22319 0.00061154063 0.0043169282 -0.0010795009 -0.0014028054 -19.22319 0 1842800 -19.22319 -19.22319 0.00067898627 0.00045721964 0.00059819247 0.00098154669 -19.22319 0 1842838 -19.22319 -19.22319 -0.00013053355 2.3124697e-05 0.00029754303 -0.00071226838 -19.22319 0 Loop time of 4.01337 on 1 procs for 754 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2211060235 -19.2231904747 -19.2231904747 Force two-norm initial, final = 0.262807 3.27211e-06 Force max component initial, final = 0.25843 2.99783e-06 Final line search alpha, max atom move = 1 2.99783e-06 Iterations, force evaluations = 754 1505 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8184 | 3.8184 | 3.8184 | 0.0 | 95.14 Neigh | 0.066096 | 0.066096 | 0.066096 | 0.0 | 1.65 Comm | 0.037042 | 0.037042 | 0.037042 | 0.0 | 0.92 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.02 Other | | 0.09102 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 82 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1842838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842838 -19.208352 -19.208352 18.343462 -0.72884973 -0.39277087 56.152007 -19.208352 0 1842900 -19.210034 -19.210034 -0.093305755 -0.16590559 -0.094864208 -0.019147472 -19.210034 0 1843000 -19.210074 -19.210074 0.098374262 0.079737941 0.074325495 0.14105935 -19.210074 0 1843100 -19.210081 -19.210081 0.068332317 0.15789168 0.0090382629 0.038067014 -19.210081 0 1843200 -19.210081 -19.210081 0.00071592298 -0.0010274096 0.0030785173 9.6661209e-05 -19.210081 0 1843300 -19.210081 -19.210081 7.0988345e-05 -0.0012722014 -0.0017748421 0.0032600086 -19.210081 0 1843400 -19.210081 -19.210081 -0.00010924378 0.00011482446 0.00011727517 -0.00055983096 -19.210081 0 1843500 -19.210081 -19.210081 3.2777473e-06 -8.7529845e-05 -7.6908119e-05 0.00017427121 -19.210081 0 1843600 -19.210081 -19.210081 -4.8589247e-06 9.4693903e-06 7.9193156e-06 -3.196548e-05 -19.210081 0 1843700 -19.210081 -19.210081 -3.0483209e-08 -2.3110646e-08 1.0065446e-07 -1.6899344e-07 -19.210081 0 1843800 -19.210081 -19.210081 -7.2169586e-09 6.1785997e-09 2.4822713e-09 -3.0311747e-08 -19.210081 0 1843826 -19.210081 -19.210081 -3.9083227e-10 -3.9524285e-10 -1.2761684e-09 4.9891441e-10 -19.210081 0 Loop time of 5.1914 on 1 procs for 988 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2083520176 -19.2100808883 -19.2100808883 Force two-norm initial, final = 0.240336 7.2268e-12 Force max component initial, final = 0.236492 5.37758e-12 Final line search alpha, max atom move = 1 5.37758e-12 Iterations, force evaluations = 988 1971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9795 | 4.9795 | 4.9795 | 0.0 | 95.92 Neigh | 0.047503 | 0.047503 | 0.047503 | 0.0 | 0.92 Comm | 0.045343 | 0.045343 | 0.045343 | 0.0 | 0.87 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.00 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.02 Other | | 0.1179 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 60 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1843826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843826 -19.197373 -19.197373 15.980012 -1.5686325 -0.12562664 49.634295 -19.197373 0 1843900 -19.198686 -19.198686 -0.057252185 -0.064886974 0.52190047 -0.62877005 -19.198686 0 1844000 -19.198721 -19.198721 0.0056141968 0.0045641689 -0.04479069 0.057069111 -19.198721 0 1844100 -19.198721 -19.198721 0.0097371459 -0.040190346 0.045549688 0.023852096 -19.198721 0 1844200 -19.198721 -19.198721 -0.0029090286 -0.000186899 -3.9981043e-05 -0.0085002057 -19.198721 0 1844300 -19.198721 -19.198721 -0.00043519493 -0.00027689149 -0.00026112014 -0.00076757315 -19.198721 0 1844400 -19.198721 -19.198721 -0.00082108183 -0.00096834165 -0.00097608278 -0.00051882105 -19.198721 0 1844500 -19.198721 -19.198721 4.8754205e-06 -0.00014855913 -0.00016093802 0.00032412341 -19.198721 0 1844503 -19.198721 -19.198721 2.7060084e-05 2.3818903e-05 2.3642341e-05 3.3719007e-05 -19.198721 0 Loop time of 3.59259 on 1 procs for 677 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1973730741 -19.1987213758 -19.1987213758 Force two-norm initial, final = 0.212532 2.2749e-07 Force max component initial, final = 0.209164 1.42094e-07 Final line search alpha, max atom move = 1 1.42094e-07 Iterations, force evaluations = 677 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4351 | 3.4351 | 3.4351 | 0.0 | 95.62 Neigh | 0.043055 | 0.043055 | 0.043055 | 0.0 | 1.20 Comm | 0.032019 | 0.032019 | 0.032019 | 0.0 | 0.89 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.00 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.02 Other | | 0.08161 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1844503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844503 -19.188091 -19.188091 13.449939 -2.1555582 0.036614819 42.46876 -19.188091 0 1844600 -19.18908 -19.18908 0.25235042 0.094542655 0.4186357 0.24387289 -19.18908 0 1844700 -19.189087 -19.189087 0.11479033 0.19440822 0.051291218 0.098671552 -19.189087 0 1844800 -19.189088 -19.189088 0.014872492 0.10387135 -0.13484521 0.075591329 -19.189088 0 1844900 -19.18909 -19.18909 -0.00031909489 -0.0035336805 0.00031645862 0.0022599373 -19.18909 0 1845000 -19.18909 -19.18909 0.018563483 0.0057533211 0.024809658 0.025127469 -19.18909 0 1845100 -19.18909 -19.18909 0.00026952418 0.00036802663 0.00010145307 0.00033909283 -19.18909 0 1845200 -19.18909 -19.18909 2.6312236e-06 1.3404538e-06 3.6594508e-06 2.8937661e-06 -19.18909 0 1845300 -19.18909 -19.18909 -7.9326593e-07 -2.4575451e-07 -4.5845661e-07 -1.6755867e-06 -19.18909 0 1845400 -19.18909 -19.18909 -9.575319e-08 -9.447727e-08 -9.5354887e-08 -9.7427413e-08 -19.18909 0 1845430 -19.18909 -19.18909 -5.237258e-10 -3.0951462e-08 -5.1316325e-08 8.0696609e-08 -19.18909 0 Loop time of 4.83798 on 1 procs for 927 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1880910719 -19.189089553 -19.189089553 Force two-norm initial, final = 0.182027 4.34683e-10 Force max component initial, final = 0.179063 3.40245e-10 Final line search alpha, max atom move = 1 3.40245e-10 Iterations, force evaluations = 927 1853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6475 | 4.6475 | 4.6475 | 0.0 | 96.06 Neigh | 0.038888 | 0.038888 | 0.038888 | 0.0 | 0.80 Comm | 0.041558 | 0.041558 | 0.041558 | 0.0 | 0.86 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.02 Other | | 0.109 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 49 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1845430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845430 -19.180408 -19.180408 11.114067 -2.2279982 0.11141951 35.458779 -19.180408 0 1845500 -19.181081 -19.181081 0.0046925734 0.01924755 -0.22153051 0.21636068 -19.181081 0 1845600 -19.181108 -19.181108 -0.14364119 -0.26361167 -0.20196589 0.034653982 -19.181108 0 1845700 -19.181109 -19.181109 0.084606922 0.071461095 0.091186528 0.091173141 -19.181109 0 1845800 -19.18111 -19.18111 0.10587773 0.015638298 0.095522892 0.20647201 -19.18111 0 1845900 -19.181111 -19.181111 0.022603182 -0.0092371533 0.0070104177 0.07003628 -19.181111 0 1846000 -19.181111 -19.181111 0.0067797283 0.040235129 -0.00084837768 -0.019047566 -19.181111 0 1846100 -19.181111 -19.181111 -0.002048481 -0.012907757 0.013751465 -0.006989151 -19.181111 0 1846200 -19.181111 -19.181111 -9.7429764e-05 0.00023418178 5.5777009e-05 -0.00058224809 -19.181111 0 1846300 -19.181111 -19.181111 8.7451554e-05 0.00018743131 0.00021111238 -0.00013618902 -19.181111 0 1846400 -19.181111 -19.181111 -2.7262608e-05 -3.1810755e-05 1.5214911e-05 -6.519198e-05 -19.181111 0 1846452 -19.181111 -19.181111 4.5887354e-07 2.1428817e-06 -1.7170546e-06 9.507935e-07 -19.181111 0 Loop time of 5.27459 on 1 procs for 1022 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1804075354 -19.181110626 -19.181110626 Force two-norm initial, final = 0.152102 1.65065e-08 Force max component initial, final = 0.149576 9.04329e-09 Final line search alpha, max atom move = 1 9.04329e-09 Iterations, force evaluations = 1022 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0832 | 5.0832 | 5.0832 | 0.0 | 96.37 Neigh | 0.026973 | 0.026973 | 0.026973 | 0.0 | 0.51 Comm | 0.044367 | 0.044367 | 0.044367 | 0.0 | 0.84 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.02 Other | | 0.1189 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1846452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846452 -19.174238 -19.174238 8.7062231 -2.4068863 0.026577582 28.498978 -19.174238 0 1846500 -19.174674 -19.174674 -2.2380707 -2.4317101 -4.6337164 0.35121438 -19.174674 0 1846600 -19.174694 -19.174694 0.41252387 0.15058434 0.31354537 0.77344188 -19.174694 0 1846700 -19.174696 -19.174696 -0.032737803 -0.012289011 -0.1967174 0.11079301 -19.174696 0 1846800 -19.174697 -19.174697 -0.17482618 -0.33368113 -0.091056664 -0.099740747 -19.174697 0 1846900 -19.174699 -19.174699 -0.010871393 -0.0053813267 -0.0042410784 -0.022991775 -19.174699 0 1846989 -19.174699 -19.174699 -5.0292311e-05 6.5142941e-05 6.6891057e-05 -0.00028291093 -19.174699 0 Loop time of 2.77139 on 1 procs for 537 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1742376691 -19.1746990418 -19.1746990418 Force two-norm initial, final = 0.122459 2.59842e-06 Force max component initial, final = 0.120265 1.19388e-06 Final line search alpha, max atom move = 1 1.19388e-06 Iterations, force evaluations = 537 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6592 | 2.6592 | 2.6592 | 0.0 | 95.95 Neigh | 0.025387 | 0.025387 | 0.025387 | 0.0 | 0.92 Comm | 0.024001 | 0.024001 | 0.024001 | 0.0 | 0.87 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.00 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.02 Other | | 0.06212 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1846989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846989 -19.169495 -19.169495 6.8339945 -1.6968573 0.18063572 22.018205 -19.169495 0 1847000 -19.169705 -19.169705 -10.569919 -14.23235 -13.411553 -4.0658556 -19.169705 0 1847100 -19.169772 -19.169772 0.11828857 0.14789682 0.036248541 0.17072036 -19.169772 0 1847200 -19.169773 -19.169773 0.018815996 -0.02049943 0.050875883 0.026071534 -19.169773 0 1847300 -19.169773 -19.169773 0.0079426868 -0.041091619 0.043256067 0.021663612 -19.169773 0 1847400 -19.169773 -19.169773 0.0013644117 0.0211137 0.0019392351 -0.0189597 -19.169773 0 1847489 -19.169773 -19.169773 -0.00019793783 5.6581415e-06 -0.00050508303 -9.4388614e-05 -19.169773 0 Loop time of 2.569 on 1 procs for 500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1694947705 -19.1697730782 -19.1697730782 Force two-norm initial, final = 0.094562 4.48219e-06 Force max component initial, final = 0.0929465 2.13262e-06 Final line search alpha, max atom move = 1 2.13262e-06 Iterations, force evaluations = 500 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4713 | 2.4713 | 2.4713 | 0.0 | 96.20 Neigh | 0.017375 | 0.017375 | 0.017375 | 0.0 | 0.68 Comm | 0.022044 | 0.022044 | 0.022044 | 0.0 | 0.86 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.02 Other | | 0.05774 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1847489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847489 -19.166108 -19.166108 4.7799761 -1.2933597 0.070397739 15.56289 -19.166108 0 1847500 -19.166221 -19.166221 1.2927156 -0.89483344 2.6975912 2.075389 -19.166221 0 1847600 -19.16625 -19.16625 -0.082895482 -0.043739012 -0.094129978 -0.11081746 -19.16625 0 1847700 -19.166251 -19.166251 -0.013090833 -0.013149042 0.0022991907 -0.028422647 -19.166251 0 1847800 -19.166251 -19.166251 -0.0027225762 -0.0024263688 -0.0019720252 -0.0037693345 -19.166251 0 1847873 -19.166251 -19.166251 1.7279605e-06 4.8317336e-05 -1.2164117e-05 -3.0969338e-05 -19.166251 0 Loop time of 1.99881 on 1 procs for 384 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1661080675 -19.1662510555 -19.1662510555 Force two-norm initial, final = 0.0668842 1.02631e-06 Force max component initial, final = 0.0657133 2.04058e-07 Final line search alpha, max atom move = 0.5 1.02029e-07 Iterations, force evaluations = 384 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9217 | 1.9217 | 1.9217 | 0.0 | 96.14 Neigh | 0.014271 | 0.014271 | 0.014271 | 0.0 | 0.71 Comm | 0.017224 | 0.017224 | 0.017224 | 0.0 | 0.86 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.02 Other | | 0.04522 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1847873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847873 -19.164041 -19.164041 2.7054348 -1.1337795 0.026976676 9.2231073 -19.164041 0 1847900 -19.16409 -19.16409 0.084959685 0.095768362 0.13601769 0.023093006 -19.16409 0 1848000 -19.164093 -19.164093 0.046941554 -0.011068404 0.11677798 0.035115085 -19.164093 0 1848100 -19.164093 -19.164093 0.057613003 0.0097346063 0.035459741 0.12764466 -19.164093 0 1848200 -19.164093 -19.164093 0.0064549059 0.015658189 0.003255649 0.00045087957 -19.164093 0 1848300 -19.164093 -19.164093 0.00022142376 -0.00026538825 0.00036333677 0.00056632276 -19.164093 0 1848400 -19.164093 -19.164093 -1.1547347e-05 -8.6560097e-06 -2.0787978e-05 -5.1980537e-06 -19.164093 0 1848500 -19.164093 -19.164093 -2.729334e-08 2.3422028e-06 -2.2328422e-06 -1.9124055e-07 -19.164093 0 1848579 -19.164093 -19.164093 -9.4480259e-11 4.785317e-10 1.2913901e-10 -8.9111148e-10 -19.164093 0 Loop time of 3.65457 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1640406795 -19.1640934351 -19.1640934351 Force two-norm initial, final = 0.0398263 5.34222e-10 Force max component initial, final = 0.0389513 1.23155e-10 Final line search alpha, max atom move = 0.5 6.15775e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5325 | 3.5325 | 3.5325 | 0.0 | 96.66 Neigh | 0.0080352 | 0.0080352 | 0.0080352 | 0.0 | 0.22 Comm | 0.030417 | 0.030417 | 0.030417 | 0.0 | 0.83 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.02 Other | | 0.08283 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1848579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848579 -19.163247 -19.163247 1.2750578 -0.00538076 0.043723629 3.7868306 -19.163247 0 1848600 -19.163255 -19.163255 -0.25666805 0.075576864 -0.5358659 -0.3097151 -19.163255 0 1848700 -19.163256 -19.163256 -0.052799229 -0.015481035 -0.10684272 -0.036073932 -19.163256 0 1848800 -19.163256 -19.163256 -0.031752589 -0.033821489 -0.068169497 0.00673322 -19.163256 0 1848900 -19.163256 -19.163256 -0.016791051 -0.051800007 -0.011291568 0.012718422 -19.163256 0 1849000 -19.163256 -19.163256 -0.0089486578 -0.010306922 -0.013454395 -0.0030846573 -19.163256 0 1849044 -19.163256 -19.163256 0.00050848792 -0.00014702425 0.00020045674 0.0014720313 -19.163256 0 Loop time of 2.4066 on 1 procs for 465 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1632474337 -19.1632558624 -19.1632558624 Force two-norm initial, final = 0.0162113 7.6919e-06 Force max component initial, final = 0.0159944 6.21744e-06 Final line search alpha, max atom move = 1 6.21744e-06 Iterations, force evaluations = 465 929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3268 | 2.3268 | 2.3268 | 0.0 | 96.69 Neigh | 0.0047209 | 0.0047209 | 0.0047209 | 0.0 | 0.20 Comm | 0.020039 | 0.020039 | 0.020039 | 0.0 | 0.83 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.02 Other | | 0.05444 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1849044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849044 -19.16372 -19.16372 -0.7678152 0.079605606 -0.25470581 -2.1283454 -19.16372 0 1849100 -19.163723 -19.163723 -0.080480345 -0.13317476 -0.055044824 -0.053221454 -19.163723 0 1849200 -19.163723 -19.163723 -0.00013117443 0.00092054936 -0.00049171256 -0.00082236008 -19.163723 0 1849300 -19.163723 -19.163723 3.591913e-06 5.7956894e-06 5.5112193e-06 -5.3116967e-07 -19.163723 0 1849317 -19.163723 -19.163723 -4.8199659e-07 -1.1907676e-06 3.2626591e-06 -3.5178813e-06 -19.163723 0 Loop time of 1.39968 on 1 procs for 273 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1637202884 -19.1637229569 -19.1637229569 Force two-norm initial, final = 0.00917664 2.91314e-08 Force max component initial, final = 0.00898993 1.48591e-08 Final line search alpha, max atom move = 1 1.48591e-08 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3543 | 1.3543 | 1.3543 | 0.0 | 96.76 Neigh | 0.0015669 | 0.0015669 | 0.0015669 | 0.0 | 0.11 Comm | 0.011551 | 0.011551 | 0.011551 | 0.0 | 0.83 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.02 Other | | 0.03196 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1849317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849317 -19.165459 -19.165459 -2.2851838 0.70079019 -0.089577424 -7.4667641 -19.165459 0 1849400 -19.165494 -19.165494 -0.017789864 -0.039219014 0.11942432 -0.1335749 -19.165494 0 1849500 -19.165494 -19.165494 0.0047215186 0.0031444703 0.009787111 0.0012329744 -19.165494 0 1849600 -19.165494 -19.165494 0.0085901955 0.0055545917 0.00059609099 0.019619904 -19.165494 0 1849700 -19.165494 -19.165494 -0.00014324582 -0.00014139474 -0.00014031606 -0.00014802667 -19.165494 0 1849800 -19.165494 -19.165494 4.1901458e-06 -2.4991422e-05 -2.8734738e-05 6.6296597e-05 -19.165494 0 1849829 -19.165494 -19.165494 -2.5636332e-05 -8.8807606e-05 -8.8282753e-05 0.00010018136 -19.165494 0 Loop time of 2.64271 on 1 procs for 512 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1654585977 -19.165494244 -19.165494244 Force two-norm initial, final = 0.032133 6.79149e-07 Force max component initial, final = 0.031538 4.23142e-07 Final line search alpha, max atom move = 1 4.23142e-07 Iterations, force evaluations = 512 1023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5515 | 2.5515 | 2.5515 | 0.0 | 96.55 Neigh | 0.0081913 | 0.0081913 | 0.0081913 | 0.0 | 0.31 Comm | 0.022146 | 0.022146 | 0.022146 | 0.0 | 0.84 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.02 Other | | 0.06025 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1849829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849829 -19.168509 -19.168509 -3.9388861 1.0797496 -0.016832953 -12.879575 -19.168509 0 1849900 -19.168615 -19.168615 0.1010619 0.45015033 -0.58112285 0.43415823 -19.168615 0 1850000 -19.168617 -19.168617 -0.010675436 -0.013656429 -0.0096335804 -0.0087362993 -19.168617 0 1850100 -19.168617 -19.168617 -0.0056300906 -0.0070858549 -0.0066535374 -0.0031508796 -19.168617 0 1850200 -19.168617 -19.168617 0.0042690441 0.0015820468 0.0030209976 0.0082040877 -19.168617 0 1850300 -19.168617 -19.168617 -0.00012947573 0.00023658413 -0.00057000863 -5.5002697e-05 -19.168617 0 1850400 -19.168617 -19.168617 7.4743597e-05 -0.00016162715 0.00031144894 7.4408999e-05 -19.168617 0 1850500 -19.168617 -19.168617 -8.1709255e-06 1.8946329e-05 -3.0599421e-05 -1.2859685e-05 -19.168617 0 1850600 -19.168617 -19.168617 1.8121011e-07 2.2502381e-07 1.7797077e-07 1.4063576e-07 -19.168617 0 1850681 -19.168617 -19.168617 7.2656651e-09 -9.5563443e-09 1.3371032e-08 1.7982308e-08 -19.168617 0 Loop time of 4.35734 on 1 procs for 852 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1685091306 -19.1686166414 -19.1686166414 Force two-norm initial, final = 0.0553683 1.55435e-10 Force max component initial, final = 0.0543953 7.59458e-11 Final line search alpha, max atom move = 1 7.59458e-11 Iterations, force evaluations = 852 1699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2141 | 4.2141 | 4.2141 | 0.0 | 96.71 Neigh | 0.0079398 | 0.0079398 | 0.0079398 | 0.0 | 0.18 Comm | 0.035862 | 0.035862 | 0.035862 | 0.0 | 0.82 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.02 Other | | 0.09843 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1850681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850681 -19.172913 -19.172913 -5.8079095 1.3687406 -0.31827182 -18.474197 -19.172913 0 1850700 -19.173093 -19.173093 0.18952783 0.46817894 0.29947093 -0.19906639 -19.173093 0 1850800 -19.173131 -19.173131 0.10885034 -0.19987158 -0.023830231 0.55025284 -19.173131 0 1850900 -19.173133 -19.173133 -0.020609388 -0.042283369 0.0098204164 -0.029365213 -19.173133 0 1851000 -19.173134 -19.173134 -0.10253211 -0.097452397 -0.14910904 -0.061034901 -19.173134 0 1851100 -19.173134 -19.173134 0.034419555 0.032639998 0.057525413 0.013093255 -19.173134 0 1851200 -19.173134 -19.173134 0.0050421158 0.0092946935 0.002087602 0.0037440518 -19.173134 0 1851300 -19.173134 -19.173134 0.0029946137 0.0069364347 0.0015483656 0.00049904079 -19.173134 0 1851400 -19.173134 -19.173134 0.0020356729 0.003948776 0.00081024845 0.0013479942 -19.173134 0 1851500 -19.173134 -19.173134 -0.00044040431 0.00053620427 -0.0021179855 0.0002605683 -19.173134 0 1851600 -19.173134 -19.173134 -0.00040895556 -0.00060063832 -1.5515595e-05 -0.00061071276 -19.173134 0 1851694 -19.173134 -19.173134 -9.9029421e-05 5.5722584e-05 -0.00030560599 -4.7204862e-05 -19.173134 0 Loop time of 5.20189 on 1 procs for 1013 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1729126366 -19.1731341761 -19.1731341761 Force two-norm initial, final = 0.0793373 1.35064e-06 Force max component initial, final = 0.0780107 1.2902e-06 Final line search alpha, max atom move = 1 1.2902e-06 Iterations, force evaluations = 1013 2025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0161 | 5.0161 | 5.0161 | 0.0 | 96.43 Neigh | 0.023647 | 0.023647 | 0.023647 | 0.0 | 0.45 Comm | 0.043424 | 0.043424 | 0.043424 | 0.0 | 0.83 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.00 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.02 Other | | 0.1176 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1851694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851694 -19.178731 -19.178731 -7.3486361 1.7271466 -0.053372197 -23.719683 -19.178731 0 1851700 -19.178977 -19.178977 1.1255408 2.2492415 1.2601062 -0.13272526 -19.178977 0 1851800 -19.179103 -19.179103 1.091227 0.86601623 1.2313087 1.1763561 -19.179103 0 1851900 -19.179105 -19.179105 0.0019194179 -0.0020770014 0.003218704 0.0046165511 -19.179105 0 1852000 -19.179105 -19.179105 0.0001683556 0.00026003711 0.00029609646 -5.1066764e-05 -19.179105 0 1852074 -19.179105 -19.179105 9.4300263e-06 3.415843e-07 9.6980392e-05 -6.9031897e-05 -19.179105 0 Loop time of 1.98227 on 1 procs for 380 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1787306644 -19.1791046029 -19.1791046029 Force two-norm initial, final = 0.101838 5.23165e-07 Force max component initial, final = 0.100137 4.09306e-07 Final line search alpha, max atom move = 1 4.09306e-07 Iterations, force evaluations = 380 759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8815 | 1.8815 | 1.8815 | 0.0 | 94.91 Neigh | 0.037768 | 0.037768 | 0.037768 | 0.0 | 1.91 Comm | 0.018538 | 0.018538 | 0.018538 | 0.0 | 0.94 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.02 Other | | 0.04407 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 48 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1852074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852074 -19.186048 -19.186048 -9.0196311 1.9200812 -0.055915257 -28.923059 -19.186048 0 1852100 -19.186526 -19.186526 -1.6558442 -2.3179315 -2.7085075 0.058906484 -19.186526 0 1852200 -19.186609 -19.186609 -0.71442029 -0.93001377 -0.99379807 -0.21944903 -19.186609 0 1852300 -19.186613 -19.186613 0.046796985 0.34156214 -0.23022672 0.029055537 -19.186613 0 1852400 -19.186614 -19.186614 0.050298573 0.15998795 -0.33173683 0.32264459 -19.186614 0 1852500 -19.186617 -19.186617 0.0054352229 0.030930687 -0.012466874 -0.002158144 -19.186617 0 1852600 -19.186617 -19.186617 0.014371695 0.024616916 0.0011578946 0.017340274 -19.186617 0 1852700 -19.186617 -19.186617 0.00054186364 0.00051376957 0.00071241803 0.00039940333 -19.186617 0 1852753 -19.186617 -19.186617 -0.00079804489 -2.802158e-05 -0.0016714104 -0.00069470269 -19.186617 0 Loop time of 3.50754 on 1 procs for 679 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1860480436 -19.1866173288 -19.1866173288 Force two-norm initial, final = 0.124118 7.79216e-06 Force max component initial, final = 0.122066 7.05161e-06 Final line search alpha, max atom move = 1 7.05161e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3612 | 3.3612 | 3.3612 | 0.0 | 95.83 Neigh | 0.034567 | 0.034567 | 0.034567 | 0.0 | 0.99 Comm | 0.031564 | 0.031564 | 0.031564 | 0.0 | 0.90 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.00 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.02 Other | | 0.07946 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1852753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852753 -19.194954 -19.194954 -10.779721 1.8592714 -0.12229196 -34.076143 -19.194954 0 1852800 -19.195658 -19.195658 -0.91132025 -3.0237855 -1.2772461 1.5670709 -19.195658 0 1852900 -19.195761 -19.195761 1.0907536 1.2331154 0.79835652 1.2407888 -19.195761 0 1853000 -19.195762 -19.195762 0.0067759589 -0.032014407 0.026058071 0.026284213 -19.195762 0 1853100 -19.195762 -19.195762 0.024957004 -0.0044051719 0.033336281 0.045939903 -19.195762 0 1853200 -19.195762 -19.195762 0.0023582404 -0.00088233637 0.0050571891 0.0028998683 -19.195762 0 1853300 -19.195762 -19.195762 -1.1589121e-05 2.559208e-06 -3.0832477e-05 -6.4940953e-06 -19.195762 0 1853400 -19.195762 -19.195762 -2.6693232e-06 -1.728205e-06 -3.6784028e-06 -2.6013618e-06 -19.195762 0 1853466 -19.195762 -19.195762 1.5995288e-08 2.4379318e-08 -1.9210755e-08 4.2817302e-08 -19.195762 0 Loop time of 3.68667 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1949537815 -19.1957620806 -19.1957620806 Force two-norm initial, final = 0.146113 3.47968e-10 Force max component initial, final = 0.14376 1.80637e-10 Final line search alpha, max atom move = 0.5 9.03187e-11 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5203 | 3.5203 | 3.5203 | 0.0 | 95.49 Neigh | 0.048832 | 0.048832 | 0.048832 | 0.0 | 1.32 Comm | 0.033606 | 0.033606 | 0.033606 | 0.0 | 0.91 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.00 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.02 Other | | 0.08315 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1853466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853466 -19.205526 -19.205526 -12.531728 1.4632312 0.013877823 -39.072294 -19.205526 0 1853500 -19.20654 -19.20654 -0.88301139 0.49841617 -3.3590318 0.21158146 -19.20654 0 1853600 -19.206612 -19.206612 0.017934984 0.082512006 0.10328206 -0.13198911 -19.206612 0 1853700 -19.206613 -19.206613 0.035433064 -0.022981985 0.059562333 0.069718843 -19.206613 0 1853800 -19.206613 -19.206613 0.052656398 -0.034859321 0.16272229 0.030106229 -19.206613 0 1853900 -19.206613 -19.206613 -0.015085088 -0.0025812549 -0.0071308343 -0.035543174 -19.206613 0 1854000 -19.206613 -19.206613 -0.0061318606 -0.0057925036 -0.0044921233 -0.0081109548 -19.206613 0 1854100 -19.206613 -19.206613 -0.0046696025 -0.0061300587 -0.0066647659 -0.0012139828 -19.206613 0 1854200 -19.206613 -19.206613 0.00015463876 -0.003263054 0.0046361384 -0.00090916812 -19.206613 0 1854300 -19.206613 -19.206613 0.004097174 0.0031853385 0.00041311119 0.0086930722 -19.206613 0 1854400 -19.206613 -19.206613 0.00012313137 0.00021586086 -0.00030662883 0.00046016207 -19.206613 0 1854419 -19.206613 -19.206613 2.4857539e-05 -8.2494416e-05 6.2694565e-05 9.4372468e-05 -19.206613 0 Loop time of 4.89973 on 1 procs for 953 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2055262949 -19.2066130105 -19.2066130105 Force two-norm initial, final = 0.167382 6.10666e-07 Force max component initial, final = 0.164765 3.97964e-07 Final line search alpha, max atom move = 1 3.97964e-07 Iterations, force evaluations = 953 1905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7057 | 4.7057 | 4.7057 | 0.0 | 96.04 Neigh | 0.038564 | 0.038564 | 0.038564 | 0.0 | 0.79 Comm | 0.042847 | 0.042847 | 0.042847 | 0.0 | 0.87 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.02 Other | | 0.1115 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 49 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1854419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854419 -19.217808 -19.217808 -14.342217 0.80176912 0.20899897 -44.03742 -19.217808 0 1854500 -19.219182 -19.219182 0.66550555 0.093757185 -0.38196286 2.2847223 -19.219182 0 1854600 -19.219205 -19.219205 -0.018083247 0.094255751 -0.03604225 -0.11246324 -19.219205 0 1854700 -19.219205 -19.219205 0.00021207246 0.011642199 0.015975068 -0.02698105 -19.219205 0 1854800 -19.219205 -19.219205 -0.0025592467 -0.0022202928 -0.002589964 -0.0028674832 -19.219205 0 1854900 -19.219205 -19.219205 0.00040929227 0.00062292429 0.00012352271 0.00048142983 -19.219205 0 1855000 -19.219205 -19.219205 -1.7055126e-05 6.1187852e-06 -2.7017028e-05 -3.0267134e-05 -19.219205 0 1855100 -19.219205 -19.219205 2.2499281e-07 3.1535396e-06 -6.8605552e-06 4.381994e-06 -19.219205 0 1855125 -19.219205 -19.219205 1.1816564e-09 7.643115e-10 3.7254654e-09 -9.448076e-10 -19.219205 0 Loop time of 3.66828 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2178077983 -19.2192048216 -19.2192048216 Force two-norm initial, final = 0.188487 1.08146e-09 Force max component initial, final = 0.185607 1.96587e-10 Final line search alpha, max atom move = 0.5 9.82937e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4928 | 3.4928 | 3.4928 | 0.0 | 95.22 Neigh | 0.057893 | 0.057893 | 0.057893 | 0.0 | 1.58 Comm | 0.033948 | 0.033948 | 0.033948 | 0.0 | 0.93 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.00 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.02 Other | | 0.08284 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 74 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1855125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855125 -19.231768 -19.231768 -15.785226 -0.2143931 0.49053127 -47.631815 -19.231768 0 1855200 -19.233417 -19.233417 -0.11771065 0.91182825 -1.3238587 0.058898543 -19.233417 0 1855300 -19.233456 -19.233456 0.60539907 -0.12978499 0.7680417 1.1779405 -19.233456 0 1855400 -19.233461 -19.233461 -0.084337345 0.17598894 -0.35029638 -0.078704599 -19.233461 0 1855500 -19.233462 -19.233462 -0.014013134 0.092831311 -0.056865553 -0.078005159 -19.233462 0 1855600 -19.233462 -19.233462 0.0010886176 -0.051317306 0.0024249628 0.052158196 -19.233462 0 1855700 -19.233462 -19.233462 -0.013441002 0.004284828 -0.017945572 -0.02666226 -19.233462 0 1855800 -19.233462 -19.233462 -0.0028784449 -0.017597199 -0.029356445 0.038318308 -19.233462 0 1855900 -19.233462 -19.233462 -0.0051729568 -0.021550458 -0.010925939 0.016957527 -19.233462 0 1856000 -19.233462 -19.233462 -0.015237963 -0.027826517 -0.0027092099 -0.015178162 -19.233462 0 1856100 -19.233462 -19.233462 -0.00092433537 -0.0002379759 0.0032793707 -0.0058144009 -19.233462 0 1856200 -19.233463 -19.233463 0.0047954018 0.0049219431 0.0075376697 0.0019265925 -19.233463 0 1856300 -19.233463 -19.233463 0.00053660565 0.00073537811 0.00050176002 0.00037267881 -19.233463 0 1856400 -19.233463 -19.233463 0.00042905382 0.00037979305 0.00052741696 0.00037995146 -19.233463 0 1856500 -19.233463 -19.233463 3.2311385e-05 3.5969173e-05 2.8635579e-05 3.2329405e-05 -19.233463 0 1856533 -19.233463 -19.233463 -7.7197202e-10 -2.2616131e-09 3.5574792e-09 -3.6117821e-09 -19.233463 0 Loop time of 7.29272 on 1 procs for 1408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2317682583 -19.2334625065 -19.2334625065 Force two-norm initial, final = 0.203869 3.74628e-09 Force max component initial, final = 0.200642 8.59251e-10 Final line search alpha, max atom move = 0.5 4.29625e-10 Iterations, force evaluations = 1408 2814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9781 | 6.9781 | 6.9781 | 0.0 | 95.69 Neigh | 0.082965 | 0.082965 | 0.082965 | 0.0 | 1.14 Comm | 0.065091 | 0.065091 | 0.065091 | 0.0 | 0.89 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0012619 | 0.0012619 | 0.0012619 | 0.0 | 0.02 Other | | 0.165 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1856533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856533 -19.247161 -19.247161 -16.962742 -1.6550201 1.0723869 -50.305592 -19.247161 0 1856600 -19.249047 -19.249047 0.26062229 1.7686601 -1.9856526 0.99885935 -19.249047 0 1856700 -19.249098 -19.249098 0.11480759 0.074844589 0.14808664 0.12149154 -19.249098 0 1856800 -19.249098 -19.249098 -0.0045305485 -0.0067787159 -0.0017778269 -0.0050351026 -19.249098 0 1856900 -19.249098 -19.249098 -9.480798e-05 -1.4623686e-05 -0.0052239378 0.0049541376 -19.249098 0 1857000 -19.249098 -19.249098 0.00015697042 0.00020973679 0.00020332538 5.7849086e-05 -19.249098 0 1857100 -19.249098 -19.249098 -1.8214851e-05 -2.0322453e-05 -1.3134611e-05 -2.1187489e-05 -19.249098 0 1857131 -19.249098 -19.249098 -4.8522783e-05 -4.6794026e-05 -5.5309486e-05 -4.3464835e-05 -19.249098 0 Loop time of 3.13448 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2471606773 -19.2490981675 -19.2490981675 Force two-norm initial, final = 0.215441 3.55902e-07 Force max component initial, final = 0.211776 2.32705e-07 Final line search alpha, max atom move = 1 2.32705e-07 Iterations, force evaluations = 598 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9713 | 2.9713 | 2.9713 | 0.0 | 94.79 Neigh | 0.063653 | 0.063653 | 0.063653 | 0.0 | 2.03 Comm | 0.029186 | 0.029186 | 0.029186 | 0.0 | 0.93 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.00 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.02 Other | | 0.0697 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 79 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1857131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857131 -19.263432 -19.263432 -17.429132 -3.50208 2.0939249 -50.879241 -19.263432 0 1857200 -19.265416 -19.265416 -0.10210067 0.054607828 -0.53161568 0.17070585 -19.265416 0 1857300 -19.265462 -19.265462 0.076247499 0.30588062 -0.14494666 0.067808534 -19.265462 0 1857400 -19.265462 -19.265462 -0.090471838 -0.28264139 -0.030089409 0.041315287 -19.265462 0 1857500 -19.265463 -19.265463 -0.0054414716 0.080395381 0.006754242 -0.10347404 -19.265463 0 1857600 -19.265463 -19.265463 0.00079491868 -0.0037491436 -0.017954143 0.024088043 -19.265463 0 1857700 -19.265463 -19.265463 0.028050498 -0.011805024 0.098564609 -0.0026080916 -19.265463 0 1857800 -19.265463 -19.265463 -0.010362247 -0.025433789 -0.0026218944 -0.0030310566 -19.265463 0 1857900 -19.265463 -19.265463 0.0005058577 -0.0011022133 0.00044268284 0.0021771036 -19.265463 0 1858000 -19.265463 -19.265463 7.2214825e-05 0.0017818968 0.00010494954 -0.0016702018 -19.265463 0 1858100 -19.265463 -19.265463 0.00011463871 0.00010989713 0.00011852698 0.00011549201 -19.265463 0 1858198 -19.265463 -19.265463 -3.4942232e-07 1.5891526e-06 -2.9690606e-06 3.3164105e-07 -19.265463 0 Loop time of 5.52889 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2634315166 -19.2654634158 -19.2654634158 Force two-norm initial, final = 0.218405 9.54118e-08 Force max component initial, final = 0.214054 2.126e-08 Final line search alpha, max atom move = 0.5 1.063e-08 Iterations, force evaluations = 1067 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2979 | 5.2979 | 5.2979 | 0.0 | 95.82 Neigh | 0.05787 | 0.05787 | 0.05787 | 0.0 | 1.05 Comm | 0.048192 | 0.048192 | 0.048192 | 0.0 | 0.87 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 Modify | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.02 Other | | 0.1238 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43498 ave 43498 max 43498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43498 Ave neighs/atom = 374.983 Neighbor list builds = 74 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1858198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858198 -19.27955 -19.27955 -17.020029 -5.9559177 3.4059013 -48.510071 -19.27955 0 1858200 -19.27963 -19.27963 -4.4116681 -5.8530863 -6.1213525 -1.2605653 -19.27963 0 1858300 -19.2814 -19.2814 -0.42052945 -2.3015731 0.51219625 0.52778845 -19.2814 0 1858400 -19.281421 -19.281421 0.063356319 0.13867647 0.039824843 0.011567646 -19.281421 0 1858500 -19.281421 -19.281421 -0.020193794 -0.052141655 -0.029780248 0.021340521 -19.281421 0 1858600 -19.281421 -19.281421 0.01432021 0.006765308 0.022080307 0.014115017 -19.281421 0 1858700 -19.281421 -19.281421 0.00023838 0.00031882163 -5.863074e-06 0.00040218145 -19.281421 0 1858800 -19.281421 -19.281421 0.00020244547 0.000485593 -0.00062943605 0.00075117947 -19.281421 0 1858900 -19.281421 -19.281421 -1.1022022e-07 1.8232087e-07 -4.1108811e-07 -1.018934e-07 -19.281421 0 1858909 -19.281421 -19.281421 -2.0782592e-09 4.7743674e-07 -4.9343195e-07 9.7604293e-09 -19.281421 0 Loop time of 3.72022 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2795498592 -19.2814210963 -19.2814210963 Force two-norm initial, final = 0.209564 4.59172e-09 Force max component initial, final = 0.203958 2.07334e-09 Final line search alpha, max atom move = 0.5 1.03667e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5442 | 3.5442 | 3.5442 | 0.0 | 95.27 Neigh | 0.058743 | 0.058743 | 0.058743 | 0.0 | 1.58 Comm | 0.033685 | 0.033685 | 0.033685 | 0.0 | 0.91 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.02 Other | | 0.08277 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 73 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1858909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858909 -19.293904 -19.293904 -15.155496 -8.7556721 5.4109612 -42.121777 -19.293904 0 1859000 -19.295242 -19.295242 0.6816644 2.2713917 -0.14327676 -0.08312174 -19.295242 0 1859100 -19.295301 -19.295301 -0.043828448 -0.016438336 -0.05437694 -0.060670067 -19.295301 0 1859200 -19.295301 -19.295301 -0.0070086775 -0.0086292957 -0.0089719062 -0.0034248307 -19.295301 0 1859300 -19.295301 -19.295301 0.00038289534 -0.0015286152 -0.0024031796 0.0050804808 -19.295301 0 1859400 -19.295301 -19.295301 -0.0022139777 -0.0022761688 -0.0021410917 -0.0022246728 -19.295301 0 1859500 -19.295301 -19.295301 1.3244295e-06 3.700842e-06 6.4567406e-06 -6.1842939e-06 -19.295301 0 1859600 -19.295301 -19.295301 6.3535596e-08 -5.8062456e-07 -6.3289159e-07 1.4041229e-06 -19.295301 0 1859615 -19.295301 -19.295301 -4.2220786e-09 -3.390832e-09 -5.4353721e-09 -3.8400316e-09 -19.295301 0 Loop time of 3.69577 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2939037569 -19.2953011214 -19.2953011214 Force two-norm initial, final = 0.185293 3.3871e-09 Force max component initial, final = 0.176995 7.22595e-10 Final line search alpha, max atom move = 0.5 3.61298e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5122 | 3.5122 | 3.5122 | 0.0 | 95.03 Neigh | 0.066436 | 0.066436 | 0.066436 | 0.0 | 1.80 Comm | 0.034181 | 0.034181 | 0.034181 | 0.0 | 0.92 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.02 Other | | 0.08219 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1859615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859615 -19.304544 -19.304544 -11.32372 -11.724865 8.1108884 -30.357183 -19.304544 0 1859700 -19.305261 -19.305261 0.2409127 0.37899933 0.34694466 -0.0032059003 -19.305261 0 1859800 -19.305263 -19.305263 -0.077212919 -0.13105114 -0.025656703 -0.074930918 -19.305263 0 1859900 -19.305263 -19.305263 -0.038368752 -0.086415606 -0.042450349 0.0137597 -19.305263 0 1860000 -19.305264 -19.305264 -0.0032699543 0.013104449 0.00011406035 -0.023028373 -19.305264 0 1860100 -19.305265 -19.305265 0.0046691778 0.0041089664 0.0031230397 0.0067755273 -19.305265 0 1860200 -19.305265 -19.305265 -0.00041521619 -0.00098653725 -0.00080820253 0.00054909122 -19.305265 0 1860300 -19.305265 -19.305265 -0.00061240861 -0.00059125087 -0.00063439331 -0.00061158163 -19.305265 0 1860400 -19.305265 -19.305265 -8.8142405e-05 -0.00015651918 -2.3779874e-05 -8.4128159e-05 -19.305265 0 1860500 -19.305265 -19.305265 -5.7033403e-05 -0.0001107923 -7.9885312e-06 -5.2319378e-05 -19.305265 0 1860600 -19.305265 -19.305265 -2.3326792e-05 -4.5039643e-05 -3.9519052e-06 -2.0988829e-05 -19.305265 0 1860601 -19.305265 -19.305265 1.9953252e-05 3.2146434e-05 9.8173219e-06 1.7896001e-05 -19.305265 0 Loop time of 5.17536 on 1 procs for 986 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3045442401 -19.305264626 -19.305264626 Force two-norm initial, final = 0.142994 2.41531e-07 Force max component initial, final = 0.127499 1.34983e-07 Final line search alpha, max atom move = 1 1.34983e-07 Iterations, force evaluations = 986 1971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9793 | 4.9793 | 4.9793 | 0.0 | 96.21 Neigh | 0.034877 | 0.034877 | 0.034877 | 0.0 | 0.67 Comm | 0.043911 | 0.043911 | 0.043911 | 0.0 | 0.85 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.02 Other | | 0.1161 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1860601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860601 -19.309904 -19.309904 -5.4587466 -12.68349 10.916087 -14.608837 -19.309904 0 1860700 -19.310079 -19.310079 0.063905603 0.19510911 0.11422337 -0.11761567 -19.310079 0 1860800 -19.31008 -19.31008 -0.018181009 -0.058667793 0.015076957 -0.010952191 -19.31008 0 1860900 -19.31008 -19.31008 -0.020834417 -0.072397622 0.023554189 -0.013659817 -19.31008 0 1861000 -19.31008 -19.31008 -0.013647375 -0.039214826 -0.014418373 0.012691073 -19.31008 0 1861100 -19.31008 -19.31008 -0.00013348136 -0.00011212128 0.00028462694 -0.00057294974 -19.31008 0 1861111 -19.31008 -19.31008 0.00048499924 0.00050887718 0.00061334302 0.00033277751 -19.31008 0 Loop time of 2.64513 on 1 procs for 510 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3099039629 -19.3100799013 -19.3100799013 Force two-norm initial, final = 0.0940524 4.94528e-06 Force max component initial, final = 0.0613356 2.57406e-06 Final line search alpha, max atom move = 1 2.57406e-06 Iterations, force evaluations = 510 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5466 | 2.5466 | 2.5466 | 0.0 | 96.28 Neigh | 0.015761 | 0.015761 | 0.015761 | 0.0 | 0.60 Comm | 0.022608 | 0.022608 | 0.022608 | 0.0 | 0.85 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.00 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.02 Other | | 0.05959 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1861111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861111 -19.30979 -19.30979 0.33526061 -12.85783 12.943546 0.92006535 -19.30979 0 1861200 -19.309805 -19.309805 -0.027600384 -0.014072077 -0.024383818 -0.044345257 -19.309805 0 1861300 -19.309805 -19.309805 0.022278432 0.026988986 0.017075003 0.022771307 -19.309805 0 1861400 -19.309805 -19.309805 -0.0036663763 -0.0024102572 -0.0024061433 -0.0061827283 -19.309805 0 1861500 -19.309805 -19.309805 0.0029574912 0.0024290502 0.0027339892 0.0037094342 -19.309805 0 1861517 -19.309805 -19.309805 -3.2413862e-07 2.012259e-05 -4.9821024e-07 -2.0596796e-05 -19.309805 0 Loop time of 2.08541 on 1 procs for 406 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3097901242 -19.3098053942 -19.3098053942 Force two-norm initial, final = 0.0766893 6.57958e-07 Force max component initial, final = 0.0543356 1.46675e-07 Final line search alpha, max atom move = 0.5 7.33376e-08 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0205 | 2.0205 | 2.0205 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017104 | 0.017104 | 0.017104 | 0.0 | 0.82 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.02 Other | | 0.04728 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1861517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861517 -19.31067 -19.31067 -1.0066429 -0.17942276 -0.13726805 -2.7032378 -19.31067 0 1861600 -19.310675 -19.310675 0.065578215 0.058933525 0.18893693 -0.051135812 -19.310675 0 1861700 -19.310675 -19.310675 0.013038702 0.0034840968 0.021076547 0.014555463 -19.310675 0 1861800 -19.310675 -19.310675 0.0020678358 -0.0030556311 0.0079625418 0.0012965967 -19.310675 0 1861900 -19.310675 -19.310675 -0.010108389 -0.013080099 -0.005489925 -0.011755144 -19.310675 0 1862000 -19.310675 -19.310675 1.4087344e-05 -0.0001751953 -6.9891757e-05 0.00028734909 -19.310675 0 1862100 -19.310675 -19.310675 1.3680985e-06 3.3152316e-06 1.1178018e-07 6.7728387e-07 -19.310675 0 1862200 -19.310675 -19.310675 -1.576177e-08 -2.2826831e-08 -6.5133434e-09 -1.7945137e-08 -19.310675 0 1862237 -19.310675 -19.310675 -3.1272158e-09 -3.587477e-09 -5.1510632e-09 -6.4310724e-10 -19.310675 0 Loop time of 3.70669 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3106699221 -19.310675412 -19.310675412 Force two-norm initial, final = 0.0116093 5.84212e-11 Force max component initial, final = 0.011348 2.1623e-11 Final line search alpha, max atom move = 0.5 1.08115e-11 Iterations, force evaluations = 720 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5884 | 3.5884 | 3.5884 | 0.0 | 96.81 Neigh | 0.0031831 | 0.0031831 | 0.0031831 | 0.0 | 0.09 Comm | 0.030345 | 0.030345 | 0.030345 | 0.0 | 0.82 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.02 Other | | 0.08399 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1862237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862237 -19.306644 -19.306644 4.7267122 -12.102262 13.813158 12.469241 -19.306644 0 1862300 -19.306767 -19.306767 -0.032994556 -0.12021519 0.015817232 0.0054142904 -19.306767 0 1862400 -19.306768 -19.306768 -0.012040732 -0.0067399748 -0.024402771 -0.0049794487 -19.306768 0 1862500 -19.306768 -19.306768 0.030443831 0.035469841 0.055763381 9.8272546e-05 -19.306768 0 1862600 -19.306768 -19.306768 0.02207384 0.009079284 0.018345814 0.038796422 -19.306768 0 1862700 -19.306768 -19.306768 0.0004726051 0.0041307305 -0.0047849355 0.0020720202 -19.306768 0 1862800 -19.306768 -19.306768 0.0042928903 0.0038205158 0.0074840663 0.0015740887 -19.306768 0 1862900 -19.306768 -19.306768 0.00035399791 0.00027559828 -0.0036829761 0.0044693716 -19.306768 0 1863000 -19.306768 -19.306768 0.0033757813 0.0041871734 0.0054774212 0.0004627493 -19.306768 0 1863100 -19.306768 -19.306768 -0.00022134334 -4.0862935e-05 0.00020175018 -0.00082491726 -19.306768 0 1863109 -19.306768 -19.306768 -2.2550171e-06 -0.0001468368 -0.00046164619 0.00060171794 -19.306768 0 Loop time of 4.51891 on 1 procs for 872 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3066436214 -19.3067679284 -19.3067679284 Force two-norm initial, final = 0.0937644 3.24909e-06 Force max component initial, final = 0.057985 2.5258e-06 Final line search alpha, max atom move = 1 2.5258e-06 Iterations, force evaluations = 872 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3597 | 4.3597 | 4.3597 | 0.0 | 96.48 Neigh | 0.017282 | 0.017282 | 0.017282 | 0.0 | 0.38 Comm | 0.038348 | 0.038348 | 0.038348 | 0.0 | 0.85 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.02 Other | | 0.1026 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43452 ave 43452 max 43452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43452 Ave neighs/atom = 374.586 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1863109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863109 -19.300481 -19.300481 7.7253472 -9.9448341 13.264728 19.856148 -19.300481 0 1863200 -19.300757 -19.300757 0.10210168 0.12194832 0.048227995 0.13612872 -19.300757 0 1863300 -19.300759 -19.300759 0.052277335 0.03572541 0.085875015 0.035231579 -19.300759 0 1863400 -19.300759 -19.300759 -0.033717304 -0.043887542 -0.033132477 -0.024131892 -19.300759 0 1863500 -19.300759 -19.300759 -0.0012690647 -0.00027170974 0.003245747 -0.0067812315 -19.300759 0 1863600 -19.300759 -19.300759 -0.0012904683 -0.0011659125 0.0014210643 -0.0041265566 -19.300759 0 1863700 -19.300759 -19.300759 -0.00054460859 -0.00024835256 0.0013046387 -0.0026901119 -19.300759 0 1863800 -19.300759 -19.300759 -5.7123025e-06 1.9042732e-05 2.1050709e-05 -5.7230349e-05 -19.300759 0 1863825 -19.300759 -19.300759 2.8568276e-08 4.9817098e-07 -4.0956322e-07 -2.9029298e-09 -19.300759 0 Loop time of 3.70863 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3004813303 -19.3007592104 -19.3007592104 Force two-norm initial, final = 0.109818 1.37464e-08 Force max component initial, final = 0.0833626 3.2445e-09 Final line search alpha, max atom move = 0.5 1.62225e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5729 | 3.5729 | 3.5729 | 0.0 | 96.34 Neigh | 0.020875 | 0.020875 | 0.020875 | 0.0 | 0.56 Comm | 0.030892 | 0.030892 | 0.030892 | 0.0 | 0.83 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.02 Other | | 0.08307 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1863825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863825 -19.293854 -19.293854 8.7691143 -8.2485048 11.833169 22.722679 -19.293854 0 1863900 -19.294184 -19.294184 0.30711835 -0.13736179 1.6568962 -0.59817934 -19.294184 0 1864000 -19.294191 -19.294191 0.012103629 0.001552824 0.033537169 0.0012208946 -19.294191 0 1864100 -19.294191 -19.294191 0.0096810406 -0.0092424109 0.0050129645 0.033272568 -19.294191 0 1864200 -19.294191 -19.294191 -0.005027005 -0.0049224741 -0.002532642 -0.007625899 -19.294191 0 1864300 -19.294191 -19.294191 -1.8261678e-05 -0.0014810884 -9.078645e-05 0.0015170898 -19.294191 0 1864400 -19.294191 -19.294191 1.9121603e-05 2.7512303e-05 4.3397629e-05 -1.3545125e-05 -19.294191 0 1864500 -19.294191 -19.294191 -5.5315541e-05 -6.247271e-05 -6.2745336e-05 -4.0728578e-05 -19.294191 0 1864531 -19.294191 -19.294191 -3.2280763e-08 -1.9497887e-08 -3.1801141e-08 -4.554326e-08 -19.294191 0 Loop time of 3.66389 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2938539515 -19.2941906316 -19.2941906316 Force two-norm initial, final = 0.11445 1.13258e-08 Force max component initial, final = 0.095417 2.41623e-09 Final line search alpha, max atom move = 0.5 1.20811e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5288 | 3.5288 | 3.5288 | 0.0 | 96.31 Neigh | 0.022043 | 0.022043 | 0.022043 | 0.0 | 0.60 Comm | 0.030591 | 0.030591 | 0.030591 | 0.0 | 0.83 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.02 Other | | 0.08166 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43650 ave 43650 max 43650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43650 Ave neighs/atom = 376.293 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1864531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864531 -19.287801 -19.287801 7.8519091 -6.6097508 9.7899609 20.375517 -19.287801 0 1864600 -19.28808 -19.28808 -0.093943378 -0.41306773 -0.073458103 0.2046957 -19.28808 0 1864700 -19.288086 -19.288086 -0.009442997 -0.054759613 0.061357615 -0.034926992 -19.288086 0 1864800 -19.288087 -19.288087 0.031705216 0.027484275 -0.002076466 0.06970784 -19.288087 0 1864900 -19.288087 -19.288087 -0.12877758 -0.17844073 -0.17834388 -0.029548134 -19.288087 0 1865000 -19.288087 -19.288087 -0.0009197767 -0.0012154987 -0.0018733619 0.00032953046 -19.288087 0 1865100 -19.288087 -19.288087 -0.00067872231 -0.0017913075 -0.00068723188 0.00044237244 -19.288087 0 1865200 -19.288087 -19.288087 -0.0005661798 -0.0010680004 -0.00027371042 -0.00035682853 -19.288087 0 1865300 -19.288087 -19.288087 5.521326e-05 4.9204473e-05 8.4820992e-05 3.1614314e-05 -19.288087 0 1865400 -19.288087 -19.288087 9.5278234e-06 3.5787438e-06 1.5626105e-05 9.3786213e-06 -19.288087 0 1865500 -19.288087 -19.288087 1.3500211e-06 -5.2983705e-08 1.9488556e-06 2.1541913e-06 -19.288087 0 1865588 -19.288087 -19.288087 -2.0240207e-09 -1.3841786e-10 3.4324058e-09 -9.3660499e-09 -19.288087 0 Loop time of 5.48478 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2878006523 -19.2880874836 -19.2880874836 Force two-norm initial, final = 0.100326 2.00339e-09 Force max component initial, final = 0.0855808 4.62114e-10 Final line search alpha, max atom move = 0.5 2.31057e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2943 | 5.2943 | 5.2943 | 0.0 | 96.53 Neigh | 0.022069 | 0.022069 | 0.022069 | 0.0 | 0.40 Comm | 0.04498 | 0.04498 | 0.04498 | 0.0 | 0.82 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.02 Other | | 0.1222 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44066 ave 44066 max 44066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44066 Ave neighs/atom = 379.879 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1865588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865588 -19.282891 -19.282891 6.3188398 -4.8647008 7.1598286 16.661392 -19.282891 0 1865600 -19.283039 -19.283039 -5.4639162 -4.0995794 -0.43317164 -11.858998 -19.283039 0 1865700 -19.283074 -19.283074 -0.056841254 0.12225798 -0.50425191 0.21147016 -19.283074 0 1865800 -19.283078 -19.283078 0.16615832 0.24020486 0.38170578 -0.12343569 -19.283078 0 1865900 -19.283079 -19.283079 0.067325246 0.29242169 -0.26034374 0.16989779 -19.283079 0 1866000 -19.283081 -19.283081 -0.044622175 -0.054874512 -0.093194543 0.014202529 -19.283081 0 1866100 -19.283081 -19.283081 -0.008484829 -0.0068199625 -0.013446106 -0.0051884186 -19.283081 0 1866200 -19.283081 -19.283081 -0.001856892 -0.0021336406 -0.0041534343 0.00071639888 -19.283081 0 1866300 -19.283081 -19.283081 0.0033237887 -0.0059780752 0.0050907447 0.010858696 -19.283081 0 1866400 -19.283081 -19.283081 0.0012771127 0.00092723777 0.0021296499 0.00077445041 -19.283081 0 1866500 -19.283081 -19.283081 -1.6043408e-05 -5.5377204e-05 0.00022247157 -0.00021522459 -19.283081 0 1866600 -19.283081 -19.283081 -3.7243092e-05 -5.2442679e-05 -2.8655333e-05 -3.0631264e-05 -19.283081 0 1866700 -19.283081 -19.283081 -7.7745414e-06 -5.451977e-06 -1.5344552e-05 -2.5270947e-06 -19.283081 0 1866800 -19.283081 -19.283081 -1.3450312e-08 2.2838854e-08 6.1549999e-08 -1.2473979e-07 -19.283081 0 1866900 -19.283081 -19.283081 -1.7101067e-09 -8.755155e-10 5.2893743e-10 -4.7837419e-09 -19.283081 0 1866970 -19.283081 -19.283081 -1.3418528e-09 -1.193825e-09 -1.2973923e-09 -1.534341e-09 -19.283081 0 Loop time of 7.16912 on 1 procs for 1382 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2828907642 -19.283081401 -19.283081401 Force two-norm initial, final = 0.0800499 1.11746e-11 Force max component initial, final = 0.0699962 6.44572e-12 Final line search alpha, max atom move = 1 6.44572e-12 Iterations, force evaluations = 1382 2761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9326 | 6.9326 | 6.9326 | 0.0 | 96.70 Neigh | 0.0174 | 0.0174 | 0.0174 | 0.0 | 0.24 Comm | 0.057692 | 0.057692 | 0.057692 | 0.0 | 0.80 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.00 Modify | 0.001236 | 0.001236 | 0.001236 | 0.0 | 0.02 Other | | 0.1599 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44522 ave 44522 max 44522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44522 Ave neighs/atom = 383.81 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1866970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866970 -19.279429 -19.279429 4.5503674 -3.0879415 4.8468175 11.892226 -19.279429 0 1867000 -19.279516 -19.279516 0.51566991 0.71468548 0.52391553 0.30840872 -19.279516 0 1867100 -19.279524 -19.279524 0.03068027 0.24189593 -0.0086534732 -0.14120164 -19.279524 0 1867200 -19.279525 -19.279525 0.0029362217 -0.057223184 0.0032827907 0.062749058 -19.279525 0 1867300 -19.279526 -19.279526 -0.050298518 -0.21445246 -0.0032380436 0.06679495 -19.279526 0 1867400 -19.279526 -19.279526 -7.2434866e-05 -0.00054358117 0.0014015488 -0.0010752722 -19.279526 0 1867500 -19.279526 -19.279526 -8.3810808e-05 -0.00010490146 -4.3582515e-05 -0.00010294845 -19.279526 0 1867600 -19.279526 -19.279526 2.3639618e-05 -9.786131e-06 9.6663921e-05 -1.5958936e-05 -19.279526 0 1867700 -19.279526 -19.279526 3.3888977e-07 3.797326e-06 -6.1647267e-06 3.38407e-06 -19.279526 0 1867800 -19.279526 -19.279526 1.2498741e-10 5.9948818e-10 3.821494e-09 -4.0460199e-09 -19.279526 0 1867818 -19.279526 -19.279526 -3.6833711e-09 -2.8895633e-09 -4.9453407e-09 -3.2152091e-09 -19.279526 0 Loop time of 4.41113 on 1 procs for 848 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2794292488 -19.2795261384 -19.2795261384 Force two-norm initial, final = 0.0563287 2.87719e-11 Force max component initial, final = 0.0499693 2.07818e-11 Final line search alpha, max atom move = 1 2.07818e-11 Iterations, force evaluations = 848 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2618 | 4.2618 | 4.2618 | 0.0 | 96.62 Neigh | 0.012616 | 0.012616 | 0.012616 | 0.0 | 0.29 Comm | 0.036546 | 0.036546 | 0.036546 | 0.0 | 0.83 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.02 Other | | 0.09919 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44522 ave 44522 max 44522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44522 Ave neighs/atom = 383.81 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1867818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867818 -19.277587 -19.277587 2.4057298 -1.6618502 2.5205929 6.3584466 -19.277587 0 1867900 -19.277613 -19.277613 -0.31058912 -0.080043927 -0.50864921 -0.34307423 -19.277613 0 1868000 -19.277615 -19.277615 -0.1541213 -0.12016593 -0.10260961 -0.23958836 -19.277615 0 1868100 -19.277615 -19.277615 -0.090675433 -0.064539849 -0.097924817 -0.10956163 -19.277615 0 1868200 -19.277615 -19.277615 0.011632359 0.010324522 0.018124536 0.0064480188 -19.277615 0 1868300 -19.277615 -19.277615 0.0018649275 0.0021980107 0.0031469552 0.00024981662 -19.277615 0 1868400 -19.277615 -19.277615 0.00035510227 0.00012640286 0.0015037596 -0.00056485569 -19.277615 0 1868500 -19.277615 -19.277615 0.0014526389 0.003824229 0.00033067253 0.00020301501 -19.277615 0 1868600 -19.277615 -19.277615 -0.00023571839 -4.4124182e-06 -0.00035275939 -0.00034998337 -19.277615 0 1868655 -19.277615 -19.277615 -3.6645593e-06 -7.9260235e-06 1.4724186e-05 -1.7791841e-05 -19.277615 0 Loop time of 4.36904 on 1 procs for 837 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2775865609 -19.2776148428 -19.2776148428 Force two-norm initial, final = 0.0300297 1.46282e-07 Force max component initial, final = 0.0267207 7.47675e-08 Final line search alpha, max atom move = 1 7.47675e-08 Iterations, force evaluations = 837 1673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2293 | 4.2293 | 4.2293 | 0.0 | 96.80 Neigh | 0.0047789 | 0.0047789 | 0.0047789 | 0.0 | 0.11 Comm | 0.035481 | 0.035481 | 0.035481 | 0.0 | 0.81 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.02 Other | | 0.09856 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44522 ave 44522 max 44522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44522 Ave neighs/atom = 383.81 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1868655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868655 -19.277416 -19.277416 0.12398498 -0.46896368 0.21528636 0.62563224 -19.277416 0 1868700 -19.277417 -19.277417 -0.0077641872 -0.0038341701 -0.013351233 -0.0061071583 -19.277417 0 1868800 -19.277417 -19.277417 -0.0005140211 -0.00022565391 -0.0007367518 -0.00057965757 -19.277417 0 1868900 -19.277417 -19.277417 -6.5191529e-06 -1.5603208e-06 2.8732247e-05 -4.6729385e-05 -19.277417 0 1869000 -19.277417 -19.277417 -2.2936782e-06 2.9725188e-06 -1.8006819e-05 8.1532653e-06 -19.277417 0 1869010 -19.277417 -19.277417 1.7622222e-08 -7.0323209e-07 -3.2669115e-07 1.0827899e-06 -19.277417 0 Loop time of 1.8417 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.277416369 -19.2774167158 -19.2774167158 Force two-norm initial, final = 0.00345952 2.48029e-08 Force max component initial, final = 0.00262934 4.7803e-09 Final line search alpha, max atom move = 0.5 2.39015e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7847 | 1.7847 | 1.7847 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015037 | 0.015037 | 0.015037 | 0.0 | 0.82 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.00 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.02 Other | | 0.04154 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1869010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869010 -19.278921 -19.278921 -1.8204857 1.2442811 -1.8779219 -4.8278162 -19.278921 0 1869100 -19.278937 -19.278937 0.047113117 0.023152835 0.021746991 0.096439525 -19.278937 0 1869200 -19.278937 -19.278937 0.037417898 0.072070765 0.04593899 -0.0057560629 -19.278937 0 1869300 -19.278938 -19.278938 0.002866059 -0.0027494519 0.0147035 -0.0033558711 -19.278938 0 1869400 -19.278938 -19.278938 0.00013713989 0.00011964129 -2.6474279e-05 0.00031825265 -19.278938 0 1869500 -19.278938 -19.278938 -1.2537577e-05 4.0768889e-06 -4.8916755e-05 7.2271367e-06 -19.278938 0 1869600 -19.278938 -19.278938 -2.0447121e-06 1.3237857e-06 -3.8107966e-06 -3.6471255e-06 -19.278938 0 1869700 -19.278938 -19.278938 6.5868741e-07 2.8485163e-06 -1.5975195e-07 -7.1270213e-07 -19.278938 0 1869745 -19.278938 -19.278938 3.3875844e-08 7.5964284e-08 -4.8703592e-08 7.4366841e-08 -19.278938 0 Loop time of 3.82163 on 1 procs for 735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2789210984 -19.2789375739 -19.2789375739 Force two-norm initial, final = 0.022722 2.01196e-09 Force max component initial, final = 0.0202899 3.59412e-10 Final line search alpha, max atom move = 0.5 1.79706e-10 Iterations, force evaluations = 735 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6969 | 3.6969 | 3.6969 | 0.0 | 96.74 Neigh | 0.0063856 | 0.0063856 | 0.0063856 | 0.0 | 0.17 Comm | 0.031301 | 0.031301 | 0.031301 | 0.0 | 0.82 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.00 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.02 Other | | 0.08623 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44506 ave 44506 max 44506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44506 Ave neighs/atom = 383.672 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1869745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869745 -19.282052 -19.282052 -3.9395979 2.6246437 -4.1101802 -10.333257 -19.282052 0 1869800 -19.282123 -19.282123 -0.012652322 -0.19561289 0.1257084 0.031947516 -19.282123 0 1869900 -19.282126 -19.282126 0.054469436 0.11559405 0.036157082 0.011657171 -19.282126 0 1870000 -19.282126 -19.282126 -0.0031501718 -0.0057651562 0.0093186814 -0.013004041 -19.282126 0 1870100 -19.282126 -19.282126 0.00059742358 0.0013228103 -9.1459184e-05 0.00056091958 -19.282126 0 1870200 -19.282126 -19.282126 -0.0020169943 0.0012642907 -0.003749293 -0.0035659805 -19.282126 0 1870300 -19.282126 -19.282126 0.00030368989 0.00094184812 4.6566991e-05 -7.7345446e-05 -19.282126 0 1870400 -19.282126 -19.282126 4.7827381e-06 -1.2046486e-06 7.6940091e-06 7.8588538e-06 -19.282126 0 1870409 -19.282126 -19.282126 -4.698348e-06 -6.5260648e-06 -4.767482e-07 -7.092231e-06 -19.282126 0 Loop time of 3.45193 on 1 procs for 664 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2820520524 -19.2821263311 -19.2821263311 Force two-norm initial, final = 0.0486981 4.42066e-08 Force max component initial, final = 0.0434253 2.98055e-08 Final line search alpha, max atom move = 1 2.98055e-08 Iterations, force evaluations = 664 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3335 | 3.3335 | 3.3335 | 0.0 | 96.57 Neigh | 0.01273 | 0.01273 | 0.01273 | 0.0 | 0.37 Comm | 0.028097 | 0.028097 | 0.028097 | 0.0 | 0.81 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.02 Other | | 0.07684 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44529 ave 44529 max 44529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44529 Ave neighs/atom = 383.871 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1870409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870409 -19.286689 -19.286689 -5.4560249 4.2976935 -6.0906448 -14.575123 -19.286689 0 1870500 -19.286845 -19.286845 0.065192207 0.064990023 0.073153709 0.057432888 -19.286845 0 1870600 -19.286847 -19.286847 -0.0038638994 -0.0049895637 -0.0036645207 -0.0029376139 -19.286847 0 1870700 -19.286847 -19.286847 0.00049675131 -0.00048331124 0.00063954909 0.0013340161 -19.286847 0 1870764 -19.286847 -19.286847 2.8644151e-07 -2.0589385e-06 4.5366189e-06 -1.6183559e-06 -19.286847 0 Loop time of 1.85346 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2866892735 -19.2868466212 -19.2868466212 Force two-norm initial, final = 0.0697982 6.66494e-07 Force max component initial, final = 0.0612444 1.78893e-07 Final line search alpha, max atom move = 0.5 8.94464e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7785 | 1.7785 | 1.7785 | 0.0 | 95.95 Neigh | 0.017515 | 0.017515 | 0.017515 | 0.0 | 0.94 Comm | 0.015863 | 0.015863 | 0.015863 | 0.0 | 0.86 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.02 Other | | 0.04121 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44305 ave 44305 max 44305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44305 Ave neighs/atom = 381.94 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1870764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870764 -19.292529 -19.292529 -6.8596134 5.6605432 -8.1188609 -18.120522 -19.292529 0 1870800 -19.292759 -19.292759 0.2041969 0.1652843 0.18154484 0.26576155 -19.292759 0 1870900 -19.292775 -19.292775 -0.33084447 -0.19322156 -0.42781862 -0.37149324 -19.292775 0 1871000 -19.292776 -19.292776 -0.0031547692 -0.074852721 0.022184444 0.043203969 -19.292776 0 1871100 -19.292776 -19.292776 0.027264528 -0.16513369 0.056718011 0.19020927 -19.292776 0 1871200 -19.292777 -19.292777 0.0017617319 -0.0019385922 0.0033373688 0.0038864192 -19.292777 0 1871300 -19.292777 -19.292777 0.00040123905 0.001451175 0.00084590231 -0.0010933601 -19.292777 0 1871303 -19.292777 -19.292777 5.9094694e-05 0.0004845678 -5.2075523e-05 -0.0002552082 -19.292777 0 Loop time of 2.8044 on 1 procs for 539 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2925289785 -19.2927767247 -19.2927767247 Force two-norm initial, final = 0.0879905 2.76563e-06 Force max component initial, final = 0.0761296 2.03519e-06 Final line search alpha, max atom move = 1 2.03519e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6983 | 2.6983 | 2.6983 | 0.0 | 96.22 Neigh | 0.019107 | 0.019107 | 0.019107 | 0.0 | 0.68 Comm | 0.023731 | 0.023731 | 0.023731 | 0.0 | 0.85 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.02 Other | | 0.06263 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43921 ave 43921 max 43921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43921 Ave neighs/atom = 378.629 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1871303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871303 -19.299057 -19.299057 -7.5327599 7.3196724 -10.030302 -19.88765 -19.299057 0 1871400 -19.29936 -19.29936 0.11560211 0.2782587 0.020728782 0.047818865 -19.29936 0 1871500 -19.299363 -19.299363 0.021144619 0.079272991 0.090464474 -0.10630361 -19.299363 0 1871600 -19.299365 -19.299365 -0.13524326 0.02306714 -0.3850384 -0.043758525 -19.299365 0 1871700 -19.299366 -19.299366 -0.018311993 -0.0088747007 -0.032131697 -0.013929583 -19.299366 0 1871800 -19.299366 -19.299366 4.9052092e-05 7.8705781e-05 -0.00083454961 0.00090300011 -19.299366 0 1871888 -19.299366 -19.299366 -1.3799748e-05 -4.4331268e-05 4.1356259e-05 -3.8424236e-05 -19.299366 0 Loop time of 3.02751 on 1 procs for 585 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2990574447 -19.2993662426 -19.2993662426 Force two-norm initial, final = 0.099822 8.49114e-07 Force max component initial, final = 0.0835368 2.0206e-07 Final line search alpha, max atom move = 1 2.0206e-07 Iterations, force evaluations = 585 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9109 | 2.9109 | 2.9109 | 0.0 | 96.15 Neigh | 0.022461 | 0.022461 | 0.022461 | 0.0 | 0.74 Comm | 0.025665 | 0.025665 | 0.025665 | 0.0 | 0.85 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.02 Other | | 0.06778 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43617 ave 43617 max 43617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43617 Ave neighs/atom = 376.009 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1871888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871888 -19.305413 -19.305413 -7.1836996 9.1161991 -11.694562 -18.972736 -19.305413 0 1871900 -19.305625 -19.305625 2.5779131 -3.8556216 10.925396 0.66396504 -19.305625 0 1872000 -19.305695 -19.305695 -0.015575618 0.0098547714 -0.027218459 -0.029363168 -19.305695 0 1872100 -19.305696 -19.305696 -0.0071179403 -0.010572005 -0.012345325 0.0015635096 -19.305696 0 1872200 -19.305696 -19.305696 -0.00015493881 -0.00012447806 -0.00031842857 -2.1909798e-05 -19.305696 0 1872300 -19.305696 -19.305696 3.289785e-05 -9.8494548e-05 6.2815759e-06 0.00019090652 -19.305696 0 1872400 -19.305696 -19.305696 -1.3079746e-06 -1.9521392e-06 -2.8662944e-06 8.9450973e-07 -19.305696 0 1872430 -19.305696 -19.305696 3.0310173e-08 -1.5714149e-09 2.674607e-08 6.5755866e-08 -19.305696 0 Loop time of 2.82046 on 1 procs for 542 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3054125238 -19.3056960834 -19.3056960834 Force two-norm initial, final = 0.102326 5.27983e-10 Force max component initial, final = 0.0796755 2.76156e-10 Final line search alpha, max atom move = 0.5 1.38078e-10 Iterations, force evaluations = 542 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7059 | 2.7059 | 2.7059 | 0.0 | 95.94 Neigh | 0.025746 | 0.025746 | 0.025746 | 0.0 | 0.91 Comm | 0.024624 | 0.024624 | 0.024624 | 0.0 | 0.87 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.02 Other | | 0.06358 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43617 ave 43617 max 43617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43617 Ave neighs/atom = 376.009 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1872430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872430 -19.310197 -19.310197 -5.3743984 10.784235 -12.882119 -14.025311 -19.310197 0 1872500 -19.310356 -19.310356 0.01265713 0.033876348 -0.019451635 0.023546677 -19.310356 0 1872600 -19.310359 -19.310359 0.11300705 0.13397897 0.10750828 0.097533917 -19.310359 0 1872700 -19.310359 -19.310359 0.034192305 -0.0090506986 -0.10646512 0.21809273 -19.310359 0 1872800 -19.31036 -19.31036 -0.0023436004 0.00792348 0.0033716857 -0.018325967 -19.31036 0 1872900 -19.31036 -19.31036 0.00040779493 -0.00024814555 -0.00045965679 0.0019311871 -19.31036 0 1873000 -19.31036 -19.31036 0.0001594763 0.0003854588 0.00031612755 -0.00022315745 -19.31036 0 1873100 -19.31036 -19.31036 -0.0016534388 -0.002424804 -0.0018770957 -0.0006584166 -19.31036 0 1873200 -19.31036 -19.31036 -5.6176116e-08 2.5165142e-05 3.0194376e-05 -5.5528046e-05 -19.31036 0 1873300 -19.31036 -19.31036 1.1460005e-07 -8.5990049e-08 3.8894024e-07 4.0849956e-08 -19.31036 0 1873319 -19.31036 -19.31036 -1.5464203e-07 2.4734625e-07 2.3655067e-07 -9.47823e-07 -19.31036 0 Loop time of 4.60601 on 1 procs for 889 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3101973737 -19.3103596605 -19.3103596605 Force two-norm initial, final = 0.0926224 4.44197e-09 Force max component initial, final = 0.0588868 3.97972e-09 Final line search alpha, max atom move = 1 3.97972e-09 Iterations, force evaluations = 889 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4444 | 4.4444 | 4.4444 | 0.0 | 96.49 Neigh | 0.017579 | 0.017579 | 0.017579 | 0.0 | 0.38 Comm | 0.038564 | 0.038564 | 0.038564 | 0.0 | 0.84 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.02 Other | | 0.1045 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43617 ave 43617 max 43617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43617 Ave neighs/atom = 376.009 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1873319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873319 -19.311602 -19.311602 -1.4517491 12.638522 -13.141724 -3.852046 -19.311602 0 1873400 -19.311628 -19.311628 0.055418798 0.10473682 0.14370717 -0.082187594 -19.311628 0 1873500 -19.311628 -19.311628 -0.0012639223 -0.017702211 0.0093122744 0.0045981696 -19.311628 0 1873600 -19.311628 -19.311628 -0.0062309762 -0.0066426853 -0.0022109787 -0.0098392645 -19.311628 0 1873700 -19.311628 -19.311628 -0.0018667367 -0.0016347728 -0.0021584201 -0.0018070172 -19.311628 0 1873800 -19.311628 -19.311628 -0.0001069845 -6.7092334e-05 -0.00011768633 -0.00013617483 -19.311628 0 1873900 -19.311628 -19.311628 -8.7715274e-05 -0.00011267669 -3.8887723e-05 -0.00011158141 -19.311628 0 1874000 -19.311628 -19.311628 -7.7041332e-06 -7.5256582e-06 -4.3224248e-06 -1.1264317e-05 -19.311628 0 1874028 -19.311628 -19.311628 1.7285699e-08 -8.3310178e-07 -8.1956849e-07 1.7045274e-06 -19.311628 0 Loop time of 3.65706 on 1 procs for 709 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3116021893 -19.3116281907 -19.3116281907 Force two-norm initial, final = 0.0782968 1.41814e-08 Force max component initial, final = 0.0551687 7.15567e-09 Final line search alpha, max atom move = 0.5 3.57784e-09 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5385 | 3.5385 | 3.5385 | 0.0 | 96.76 Neigh | 0.0047326 | 0.0047326 | 0.0047326 | 0.0 | 0.13 Comm | 0.030134 | 0.030134 | 0.030134 | 0.0 | 0.82 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.00 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.02 Other | | 0.08289 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43606 ave 43606 max 43606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43606 Ave neighs/atom = 375.914 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1874028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874028 -19.307909 -19.307909 4.3228669 13.659524 -12.292267 11.601344 -19.307909 0 1874100 -19.308015 -19.308015 -0.11103051 -0.12627294 -0.27621753 0.069398937 -19.308015 0 1874200 -19.308016 -19.308016 -0.097352487 -0.09273713 -0.037340631 -0.1619797 -19.308016 0 1874300 -19.308017 -19.308017 -0.11401998 -0.075763141 0.075063976 -0.34136076 -19.308017 0 1874400 -19.308019 -19.308019 0.033746645 0.039470286 0.027576356 0.034193293 -19.308019 0 1874500 -19.308019 -19.308019 -0.01898265 -0.02726224 0.019553902 -0.049239612 -19.308019 0 1874600 -19.308019 -19.308019 -0.0035938658 -0.0099419092 0.0018922013 -0.0027318894 -19.308019 0 1874700 -19.308019 -19.308019 -0.00042392893 -0.0011395295 -4.5493497e-05 -8.676379e-05 -19.308019 0 1874800 -19.308019 -19.308019 -0.00010317036 -0.00015858445 -0.00014000959 -1.0917048e-05 -19.308019 0 1874833 -19.308019 -19.308019 7.1669156e-05 2.8653661e-05 8.5169833e-06 0.00017783682 -19.308019 0 Loop time of 4.15189 on 1 procs for 805 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3079086363 -19.3080188036 -19.3080188036 Force two-norm initial, final = 0.0917405 1.16163e-06 Force max component initial, final = 0.0573402 7.46495e-07 Final line search alpha, max atom move = 1 7.46495e-07 Iterations, force evaluations = 805 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0104 | 4.0104 | 4.0104 | 0.0 | 96.59 Neigh | 0.011172 | 0.011172 | 0.011172 | 0.0 | 0.27 Comm | 0.034678 | 0.034678 | 0.034678 | 0.0 | 0.84 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.00 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.02 Other | | 0.09477 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43622 ave 43622 max 43622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43622 Ave neighs/atom = 376.052 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1874833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874833 -19.298485 -19.298485 11.13844 13.564749 -10.261872 30.112444 -19.298485 0 1874900 -19.299087 -19.299087 0.78132355 1.5726179 -0.43305589 1.2044087 -19.299087 0 1875000 -19.299105 -19.299105 0.11300156 0.098330403 0.13453996 0.10613431 -19.299105 0 1875100 -19.299105 -19.299105 -0.066996715 -0.049670266 -0.06148647 -0.089833408 -19.299105 0 1875200 -19.299106 -19.299106 -0.0067027016 -0.01473302 0.0030092625 -0.0083843473 -19.299106 0 1875300 -19.299106 -19.299106 -0.023217808 -0.016649689 -0.012365968 -0.040637768 -19.299106 0 1875400 -19.299106 -19.299106 -0.0056145828 -0.0019531791 -0.0043615333 -0.010529036 -19.299106 0 1875500 -19.299106 -19.299106 -0.0051924591 -0.0084794014 -0.010129551 0.0030315752 -19.299106 0 1875600 -19.299106 -19.299106 -0.000476335 -0.0010133399 -0.00071989587 0.00030423073 -19.299106 0 1875667 -19.299106 -19.299106 6.9394033e-05 1.2753177e-05 4.0627302e-05 0.00015480162 -19.299106 0 Loop time of 4.33166 on 1 procs for 834 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2984848046 -19.2991059785 -19.2991059785 Force two-norm initial, final = 0.147345 6.76908e-07 Force max component initial, final = 0.126421 6.49841e-07 Final line search alpha, max atom move = 1 6.49841e-07 Iterations, force evaluations = 834 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.152 | 4.152 | 4.152 | 0.0 | 95.85 Neigh | 0.044764 | 0.044764 | 0.044764 | 0.0 | 1.03 Comm | 0.037428 | 0.037428 | 0.037428 | 0.0 | 0.86 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.02 Other | | 0.09656 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43622 ave 43622 max 43622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43622 Ave neighs/atom = 376.052 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1875667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875667 -19.28443 -19.28443 17.075562 11.648609 -7.7530157 47.331092 -19.28443 0 1875700 -19.28573 -19.28573 2.0010507 0.56802898 -2.4770406 7.9121636 -19.28573 0 1875800 -19.285852 -19.285852 -0.41650606 -0.408436 0.74585157 -1.5869337 -19.285852 0 1875900 -19.285857 -19.285857 -0.0082141321 0.10529655 -0.039236742 -0.090702205 -19.285857 0 1876000 -19.285857 -19.285857 -0.024111717 -0.032686935 -0.076915433 0.037267217 -19.285857 0 1876100 -19.285857 -19.285857 -0.0054249802 0.017057514 -0.07670228 0.043369825 -19.285857 0 1876200 -19.285857 -19.285857 -1.0626444e-05 -0.00024712647 0.00013136547 8.3881662e-05 -19.285857 0 1876300 -19.285857 -19.285857 -5.2323137e-07 0.00016305809 -6.7017383e-05 -9.7610404e-05 -19.285857 0 1876373 -19.285857 -19.285857 -6.6906137e-09 8.8958825e-09 -2.2673028e-08 -6.2946953e-09 -19.285857 0 Loop time of 3.69088 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2844303169 -19.2858568277 -19.2858568277 Force two-norm initial, final = 0.210917 9.76299e-09 Force max component initial, final = 0.198767 1.89174e-09 Final line search alpha, max atom move = 0.5 9.4587e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5305 | 3.5305 | 3.5305 | 0.0 | 95.66 Neigh | 0.044823 | 0.044823 | 0.044823 | 0.0 | 1.21 Comm | 0.032403 | 0.032403 | 0.032403 | 0.0 | 0.88 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.02 Other | | 0.08231 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43574 ave 43574 max 43574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43574 Ave neighs/atom = 375.638 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1876373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876373 -19.267968 -19.267968 20.959885 8.7667679 -5.2441196 59.357008 -19.267968 0 1876400 -19.269897 -19.269897 -0.71006711 -0.62737705 -0.83341558 -0.6694087 -19.269897 0 1876500 -19.270067 -19.270067 -0.095251659 0.010159939 -0.014922134 -0.28099278 -19.270067 0 1876600 -19.270073 -19.270073 -0.038009187 -0.032998936 0.0021575992 -0.083186225 -19.270073 0 1876700 -19.270074 -19.270074 -0.068986682 -0.0060338971 -0.11388461 -0.087041535 -19.270074 0 1876800 -19.270074 -19.270074 0.0024218164 0.017901105 0.0085991848 -0.019234841 -19.270074 0 1876900 -19.270074 -19.270074 -0.021965293 -0.011848417 -0.054086553 3.9091507e-05 -19.270074 0 1877000 -19.270074 -19.270074 -0.0067227441 -0.0083845447 -0.0037859827 -0.0079977049 -19.270074 0 1877100 -19.270074 -19.270074 -0.00031086164 -0.00070749109 -0.00078975493 0.00056466111 -19.270074 0 1877200 -19.270074 -19.270074 -0.00022444167 -0.0010187894 0.00015227651 0.00019318786 -19.270074 0 1877300 -19.270074 -19.270074 -9.2879867e-06 -2.7489562e-05 3.2369619e-05 -3.2744017e-05 -19.270074 0 1877301 -19.270074 -19.270074 5.4750218e-06 7.2324589e-06 7.1819764e-06 2.0106302e-06 -19.270074 0 Loop time of 4.85302 on 1 procs for 928 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2679675997 -19.2700742128 -19.2700742128 Force two-norm initial, final = 0.257615 4.99828e-08 Force max component initial, final = 0.249382 3.04056e-08 Final line search alpha, max atom move = 1 3.04056e-08 Iterations, force evaluations = 928 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6504 | 4.6504 | 4.6504 | 0.0 | 95.82 Neigh | 0.051331 | 0.051331 | 0.051331 | 0.0 | 1.06 Comm | 0.041971 | 0.041971 | 0.041971 | 0.0 | 0.86 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.02 Other | | 0.1083 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43730 ave 43730 max 43730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43730 Ave neighs/atom = 376.983 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1877301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877301 -19.251097 -19.251097 22.976809 5.9163745 -3.0525594 66.066613 -19.251097 0 1877400 -19.253517 -19.253517 -0.75211268 -2.1473488 0.61539103 -0.72438026 -19.253517 0 1877500 -19.253529 -19.253529 0.13282398 -0.067513652 0.29134268 0.1746429 -19.253529 0 1877600 -19.253539 -19.253539 -0.076754503 -0.042081048 0.61384913 -0.80203159 -19.253539 0 1877700 -19.253541 -19.253541 -0.0011569007 0.014716049 0.017339712 -0.035526463 -19.253541 0 1877800 -19.253542 -19.253542 -0.0031858088 0.023526734 -0.012363619 -0.020720541 -19.253542 0 1877900 -19.253542 -19.253542 -0.0021719266 -0.0014455103 0.0012754107 -0.0063456802 -19.253542 0 1878000 -19.253542 -19.253542 -0.0016674962 -0.0022251721 -0.0015913647 -0.0011859518 -19.253542 0 1878062 -19.253542 -19.253542 -0.00055386365 -0.00037203646 -0.00040022782 -0.00088932668 -19.253542 0 Loop time of 3.96012 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2510969392 -19.2535415239 -19.2535415239 Force two-norm initial, final = 0.283949 5.50456e-06 Force max component initial, final = 0.277727 3.73813e-06 Final line search alpha, max atom move = 1 3.73813e-06 Iterations, force evaluations = 761 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7863 | 3.7863 | 3.7863 | 0.0 | 95.61 Neigh | 0.050129 | 0.050129 | 0.050129 | 0.0 | 1.27 Comm | 0.034806 | 0.034806 | 0.034806 | 0.0 | 0.88 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.02 Other | | 0.0881 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43666 ave 43666 max 43666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43666 Ave neighs/atom = 376.431 Neighbor list builds = 63 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1878062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878062 -19.235169 -19.235169 21.937032 2.5866785 -1.8665152 65.090933 -19.235169 0 1878100 -19.237397 -19.237397 -0.56832669 -0.54186331 -1.0225641 -0.14055265 -19.237397 0 1878200 -19.237535 -19.237535 -0.067801967 -0.13983086 -0.1067198 0.043144763 -19.237535 0 1878300 -19.237536 -19.237536 0.017766576 0.05028903 0.020724892 -0.017714195 -19.237536 0 1878400 -19.237536 -19.237536 0.04233845 0.023861751 0.044107154 0.059046444 -19.237536 0 1878500 -19.237537 -19.237537 -0.0069311444 -0.004634766 -0.0095061834 -0.0066524837 -19.237537 0 1878600 -19.237537 -19.237537 0.00029137523 0.00059834667 2.2986343e-05 0.00025279267 -19.237537 0 1878648 -19.237537 -19.237537 2.9200149e-05 4.2487082e-05 1.1587081e-05 3.3526284e-05 -19.237537 0 Loop time of 3.06227 on 1 procs for 586 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.235168849 -19.2375366013 -19.2375366013 Force two-norm initial, final = 0.278865 2.75499e-07 Force max component initial, final = 0.273799 1.78854e-07 Final line search alpha, max atom move = 1 1.78854e-07 Iterations, force evaluations = 586 1171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9132 | 2.9132 | 2.9132 | 0.0 | 95.13 Neigh | 0.050978 | 0.050978 | 0.050978 | 0.0 | 1.66 Comm | 0.028104 | 0.028104 | 0.028104 | 0.0 | 0.92 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.02 Other | | 0.06929 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 64 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1878648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878648 -19.220711 -19.220711 20.245127 0.25102129 -0.97926777 61.463628 -19.220711 0 1878700 -19.222723 -19.222723 -0.13272152 0.35476193 -0.43705654 -0.31586996 -19.222723 0 1878800 -19.222797 -19.222797 0.13275554 0.047349036 0.30181887 0.049098718 -19.222797 0 1878900 -19.222798 -19.222798 -0.0076993517 0.028419699 0.0058616776 -0.057379431 -19.222798 0 1879000 -19.222798 -19.222798 0.028283684 -0.031772835 0.019610703 0.097013183 -19.222798 0 1879100 -19.222798 -19.222798 0.0082968865 -0.0050716085 -0.023986884 0.053949152 -19.222798 0 1879200 -19.222798 -19.222798 0.0079840681 0.033973069 -0.051502693 0.041481829 -19.222798 0 1879300 -19.222798 -19.222798 0.0044226217 0.026294338 -0.027843586 0.014817113 -19.222798 0 1879400 -19.222798 -19.222798 -0.00087487659 -0.0005731922 -0.0014489907 -0.00060244691 -19.222798 0 1879500 -19.222798 -19.222798 0.000728922 0.0027047625 0.0010182961 -0.0015362926 -19.222798 0 1879600 -19.222798 -19.222798 -0.00010614369 -0.00013439694 -0.00016334121 -2.0692926e-05 -19.222798 0 1879700 -19.222798 -19.222798 0.0001728255 0.00016291819 0.00016803421 0.0001875241 -19.222798 0 1879705 -19.222798 -19.222798 -2.2030512e-07 -7.8813954e-07 4.6474772e-07 -3.3752355e-07 -19.222798 0 Loop time of 5.4531 on 1 procs for 1057 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2207113263 -19.2227983625 -19.2227983625 Force two-norm initial, final = 0.263085 6.03814e-08 Force max component initial, final = 0.258707 1.33607e-08 Final line search alpha, max atom move = 0.5 6.68033e-09 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2227 | 5.2227 | 5.2227 | 0.0 | 95.78 Neigh | 0.057458 | 0.057458 | 0.057458 | 0.0 | 1.05 Comm | 0.048042 | 0.048042 | 0.048042 | 0.0 | 0.88 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.00 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.02 Other | | 0.1237 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 72 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1879705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879705 -19.207973 -19.207973 18.409665 -0.59525819 -0.37303618 56.19729 -19.207973 0 1879800 -19.209675 -19.209675 0.2334097 0.010949643 -0.064730589 0.75401005 -19.209675 0 1879900 -19.209694 -19.209694 -0.012645503 -0.28659191 0.0011272286 0.24752817 -19.209694 0 1880000 -19.209702 -19.209702 -0.036160983 0.047049165 -0.10649549 -0.04903662 -19.209702 0 1880100 -19.209703 -19.209703 0.017356914 0.026629786 0.031256425 -0.0058154701 -19.209703 0 1880200 -19.209703 -19.209703 0.0033071974 0.00019073382 -0.0073179141 0.017048773 -19.209703 0 1880300 -19.209703 -19.209703 0.01199141 0.026655439 0.012522889 -0.0032040977 -19.209703 0 1880400 -19.209703 -19.209703 0.000928724 8.743944e-05 -9.6477447e-05 0.00279521 -19.209703 0 1880500 -19.209703 -19.209703 -0.00073881295 -0.00060088242 -0.00094972075 -0.00066583569 -19.209703 0 1880585 -19.209703 -19.209703 0.0001044912 -0.00012968339 0.00034273628 0.00010042072 -19.209703 0 Loop time of 4.62681 on 1 procs for 880 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2079732513 -19.2097031788 -19.2097031788 Force two-norm initial, final = 0.240518 1.62794e-06 Force max component initial, final = 0.236686 1.44426e-06 Final line search alpha, max atom move = 1 1.44426e-06 Iterations, force evaluations = 880 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4151 | 4.4151 | 4.4151 | 0.0 | 95.42 Neigh | 0.065917 | 0.065917 | 0.065917 | 0.0 | 1.42 Comm | 0.041497 | 0.041497 | 0.041497 | 0.0 | 0.90 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.02 Other | | 0.1033 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44883 ave 44883 max 44883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44883 Ave neighs/atom = 386.922 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1880585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880585 -19.197021 -19.197021 15.955744 -1.5663441 -0.14486665 49.578442 -19.197021 0 1880600 -19.198105 -19.198105 -2.6353582 -7.6745565 4.8902271 -5.1217451 -19.198105 0 1880700 -19.198357 -19.198357 -0.52452773 0.061109338 -1.0126829 -0.6220096 -19.198357 0 1880800 -19.198366 -19.198366 0.069505997 -0.10419066 0.21053407 0.10217458 -19.198366 0 1880900 -19.198366 -19.198366 -0.0041068911 -0.0064818036 -0.0008843662 -0.0049545035 -19.198366 0 1881000 -19.198366 -19.198366 -0.0010701917 -0.005607466 -0.0068235635 0.0092204543 -19.198366 0 1881100 -19.198366 -19.198366 0.0035112527 0.00026927735 3.4906217e-05 0.010229574 -19.198366 0 1881186 -19.198366 -19.198366 -0.00035979541 0.0011432496 0.0010770198 -0.0032996556 -19.198366 0 Loop time of 3.14284 on 1 procs for 601 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1970213944 -19.1983663375 -19.1983663375 Force two-norm initial, final = 0.212294 1.54685e-05 Force max component initial, final = 0.208933 1.39052e-05 Final line search alpha, max atom move = 1 1.39052e-05 Iterations, force evaluations = 601 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9948 | 2.9948 | 2.9948 | 0.0 | 95.29 Neigh | 0.047791 | 0.047791 | 0.047791 | 0.0 | 1.52 Comm | 0.028673 | 0.028673 | 0.028673 | 0.0 | 0.91 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.00 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.02 Other | | 0.07089 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 60 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1881186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881186 -19.187765 -19.187765 13.420344 -2.1489634 0.020105265 42.389891 -19.187765 0 1881200 -19.188561 -19.188561 1.3389847 1.2944586 1.4843132 1.2381822 -19.188561 0 1881300 -19.188759 -19.188759 -0.14330019 -0.295106 -0.30709851 0.17230394 -19.188759 0 1881400 -19.188759 -19.188759 -0.060029906 -0.097992239 -0.07257428 -0.009523198 -19.188759 0 1881500 -19.188759 -19.188759 0.011925558 0.03890531 0.01064149 -0.013770127 -19.188759 0 1881600 -19.188759 -19.188759 -0.0075146793 -0.0031196196 -0.014456166 -0.0049682525 -19.188759 0 1881700 -19.188759 -19.188759 -0.0053891305 -0.0028656722 -0.0032739187 -0.010027801 -19.188759 0 1881800 -19.188759 -19.188759 0.00019801585 -0.00019038824 0.0053880585 -0.0046036227 -19.188759 0 1881900 -19.188759 -19.188759 1.7058736e-06 5.2687641e-05 -5.5652322e-05 8.0823019e-06 -19.188759 0 1881905 -19.188759 -19.188759 2.1573029e-06 3.87604e-06 3.1847981e-06 -5.8892948e-07 -19.188759 0 Loop time of 3.70854 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1877645806 -19.1887592629 -19.1887592629 Force two-norm initial, final = 0.18169 2.30182e-07 Force max component initial, final = 0.178734 4.14714e-08 Final line search alpha, max atom move = 0.5 2.07357e-08 Iterations, force evaluations = 719 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5613 | 3.5613 | 3.5613 | 0.0 | 96.03 Neigh | 0.030979 | 0.030979 | 0.030979 | 0.0 | 0.84 Comm | 0.031846 | 0.031846 | 0.031846 | 0.0 | 0.86 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.02 Other | | 0.0836 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 39 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1881905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881905 -19.180104 -19.180104 11.084613 -2.2211055 0.097646243 35.3773 -19.180104 0 1882000 -19.180801 -19.180801 -0.097284823 -0.015353073 0.010311949 -0.28681334 -19.180801 0 1882100 -19.180803 -19.180803 0.025677325 0.051265327 0.02733794 -0.0015712921 -19.180803 0 1882200 -19.180804 -19.180804 0.17086423 0.19981704 0.092743354 0.22003229 -19.180804 0 1882300 -19.180804 -19.180804 -0.018072759 0.001783951 -0.042217551 -0.013784677 -19.180804 0 1882400 -19.180804 -19.180804 0.010827113 0.022159146 0.019849423 -0.0095272292 -19.180804 0 1882500 -19.180804 -19.180804 0.00078516557 -0.00069080207 0.0018808112 0.0011654876 -19.180804 0 1882600 -19.180804 -19.180804 0.00017441552 0.00019067499 -0.001202746 0.0015353176 -19.180804 0 1882648 -19.180804 -19.180804 -0.00024001862 0.00088700962 -0.0007104308 -0.00089663467 -19.180804 0 Loop time of 3.83688 on 1 procs for 743 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1801041891 -19.1808039964 -19.1808039964 Force two-norm initial, final = 0.151752 6.13588e-06 Force max component initial, final = 0.149235 3.78236e-06 Final line search alpha, max atom move = 1 3.78236e-06 Iterations, force evaluations = 743 1483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6791 | 3.6791 | 3.6791 | 0.0 | 95.89 Neigh | 0.036522 | 0.036522 | 0.036522 | 0.0 | 0.95 Comm | 0.033117 | 0.033117 | 0.033117 | 0.0 | 0.86 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.00 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.02 Other | | 0.0873 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1882648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882648 -19.173955 -19.173955 8.7153759 -2.3678316 0.090919255 28.42304 -19.173955 0 1882700 -19.174396 -19.174396 -0.18666447 -0.029756479 0.2920485 -0.82228544 -19.174396 0 1882800 -19.174409 -19.174409 -0.22125546 -0.51835174 0.26104226 -0.40645689 -19.174409 0 1882900 -19.174412 -19.174412 0.023882276 -0.23015196 -0.026507329 0.32830611 -19.174412 0 1883000 -19.174413 -19.174413 -0.027298462 -0.030027541 -0.069910565 0.01804272 -19.174413 0 1883100 -19.174413 -19.174413 0.007947571 -0.0060559114 0.033582773 -0.0036841491 -19.174413 0 1883200 -19.174413 -19.174413 0.0039230784 -0.0014928864 0.0037515868 0.0095105349 -19.174413 0 1883300 -19.174414 -19.174414 0.0091533167 -0.0064596963 0.001108834 0.032810812 -19.174414 0 1883400 -19.174414 -19.174414 0.00026179954 -0.00015580083 0.0002856892 0.00065551024 -19.174414 0 1883500 -19.174414 -19.174414 -9.4148224e-05 -0.00033786654 0.0007034973 -0.00064807543 -19.174414 0 1883600 -19.174414 -19.174414 -1.4820849e-05 4.4008e-05 -0.00027932707 0.00019085653 -19.174414 0 1883700 -19.174414 -19.174414 -2.2980564e-07 5.3542911e-06 1.5016229e-06 -7.5453309e-06 -19.174414 0 1883705 -19.174414 -19.174414 -2.019759e-08 3.2093542e-08 -9.1386436e-08 -1.2998761e-09 -19.174414 0 Loop time of 5.43541 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1739545494 -19.1744135106 -19.1744135106 Force two-norm initial, final = 0.122122 1.58182e-08 Force max component initial, final = 0.119947 3.59469e-09 Final line search alpha, max atom move = 0.5 1.79735e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2348 | 5.2348 | 5.2348 | 0.0 | 96.31 Neigh | 0.031595 | 0.031595 | 0.031595 | 0.0 | 0.58 Comm | 0.045886 | 0.045886 | 0.045886 | 0.0 | 0.84 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.02 Other | | 0.1219 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1883705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883705 -19.169233 -19.169233 6.6948204 -1.7978225 -0.031889785 21.914173 -19.169233 0 1883800 -19.169504 -19.169504 1.9165416 2.6463897 1.0771621 2.026073 -19.169504 0 1883900 -19.169508 -19.169508 0.039434376 0.10883062 0.037361446 -0.027888939 -19.169508 0 1884000 -19.169508 -19.169508 0.063554165 0.079728344 0.041980861 0.068953289 -19.169508 0 1884100 -19.169508 -19.169508 -0.0060524384 -0.018993807 0.003701528 -0.0028650363 -19.169508 0 1884200 -19.169508 -19.169508 0.0022277567 -1.064272e-05 0.0035802503 0.0031136626 -19.169508 0 1884300 -19.169508 -19.169508 5.5453432e-06 -0.00010564896 0.0002269667 -0.00010468171 -19.169508 0 1884388 -19.169508 -19.169508 9.9275508e-06 4.8833563e-05 3.5896004e-05 -5.4946914e-05 -19.169508 0 Loop time of 3.52017 on 1 procs for 683 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1692325196 -19.1695081924 -19.1695081924 Force two-norm initial, final = 0.0941487 3.46256e-07 Force max component initial, final = 0.0925088 2.31955e-07 Final line search alpha, max atom move = 1 2.31955e-07 Iterations, force evaluations = 683 1365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3817 | 3.3817 | 3.3817 | 0.0 | 96.07 Neigh | 0.028456 | 0.028456 | 0.028456 | 0.0 | 0.81 Comm | 0.030194 | 0.030194 | 0.030194 | 0.0 | 0.86 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.02 Other | | 0.0791 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1884388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884388 -19.165864 -19.165864 4.9412924 -1.014941 0.21599294 15.622825 -19.165864 0 1884400 -19.165977 -19.165977 -0.54769001 -0.79098225 -0.20569093 -0.64639683 -19.165977 0 1884500 -19.166006 -19.166006 -0.10517029 -0.13202216 -0.086332342 -0.097156374 -19.166006 0 1884600 -19.166006 -19.166006 0.011671697 -0.014677584 0.0096050315 0.040087644 -19.166006 0 1884700 -19.166006 -19.166006 -0.031842955 -0.03767097 -0.032581974 -0.02527592 -19.166006 0 1884800 -19.166007 -19.166007 0.00067827161 0.0068275991 -0.0046466029 -0.00014618136 -19.166007 0 1884900 -19.166007 -19.166007 0.016015286 0.052142459 -0.0012868084 -0.0028097922 -19.166007 0 1885000 -19.166007 -19.166007 0.0044958631 -0.0048563073 0.017565825 0.00077807199 -19.166007 0 1885100 -19.166007 -19.166007 0.0013983117 0.0019380035 0.0045184912 -0.0022615596 -19.166007 0 1885200 -19.166007 -19.166007 0.00096208534 0.00015201346 0.00099761949 0.0017366231 -19.166007 0 1885300 -19.166007 -19.166007 -0.00044623609 -0.00051643328 -0.0024416541 0.0016193791 -19.166007 0 1885373 -19.166007 -19.166007 8.807572e-05 8.3755303e-05 0.00011270422 6.7767633e-05 -19.166007 0 Loop time of 5.03756 on 1 procs for 985 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1658643531 -19.1660065824 -19.1660065824 Force two-norm initial, final = 0.0670493 6.67061e-07 Force max component initial, final = 0.0659672 4.75974e-07 Final line search alpha, max atom move = 1 4.75974e-07 Iterations, force evaluations = 985 1969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.866 | 4.866 | 4.866 | 0.0 | 96.59 Neigh | 0.012752 | 0.012752 | 0.012752 | 0.0 | 0.25 Comm | 0.042247 | 0.042247 | 0.042247 | 0.0 | 0.84 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.02 Other | | 0.1154 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1885373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885373 -19.163815 -19.163815 2.6447323 -1.2228192 0.015017006 9.1419991 -19.163815 0 1885400 -19.163863 -19.163863 0.036776223 -0.011741255 0.029626347 0.092443577 -19.163863 0 1885500 -19.163867 -19.163867 0.0030276829 0.0091470727 -0.0060118747 0.0059478508 -19.163867 0 1885600 -19.163867 -19.163867 -0.014272792 -0.0097297422 -0.015123291 -0.017965343 -19.163867 0 1885700 -19.163867 -19.163867 -0.0021047516 -0.0032961114 -0.0015329268 -0.0014852164 -19.163867 0 1885749 -19.163867 -19.163867 1.4065119e-06 -1.5521503e-07 -1.4843059e-05 1.921781e-05 -19.163867 0 Loop time of 1.92219 on 1 procs for 376 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1638151453 -19.163867002 -19.163867002 Force two-norm initial, final = 0.0395288 7.09401e-07 Force max component initial, final = 0.0386093 1.6413e-07 Final line search alpha, max atom move = 0.5 8.20652e-08 Iterations, force evaluations = 376 749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8535 | 1.8535 | 1.8535 | 0.0 | 96.43 Neigh | 0.007937 | 0.007937 | 0.007937 | 0.0 | 0.41 Comm | 0.016358 | 0.016358 | 0.016358 | 0.0 | 0.85 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.02 Other | | 0.04398 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1885749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885749 -19.163037 -19.163037 1.2536448 0.0010408305 0.041905904 3.7179877 -19.163037 0 1885800 -19.163045 -19.163045 -0.14326124 -0.14247965 -0.23831088 -0.04899319 -19.163045 0 1885900 -19.163045 -19.163045 0.011803173 -0.0055932103 0.042671858 -0.0016691274 -19.163045 0 1886000 -19.163045 -19.163045 0.019197123 0.0027845909 0.081867615 -0.027060835 -19.163045 0 1886100 -19.163046 -19.163046 0.017760421 0.019005748 0.018691719 0.015583794 -19.163046 0 1886200 -19.163046 -19.163046 -0.0051109244 -0.0078917896 -0.00014097983 -0.0073000038 -19.163046 0 1886300 -19.163046 -19.163046 -0.0018590373 -0.0030388278 -0.00092908239 -0.0016092016 -19.163046 0 1886400 -19.163046 -19.163046 4.2389314e-05 0.0014954699 -0.0021459556 0.00077765368 -19.163046 0 1886500 -19.163046 -19.163046 -0.00015095215 -0.00032044026 -0.00037150957 0.00023909337 -19.163046 0 1886600 -19.163046 -19.163046 1.0770098e-05 4.5375427e-05 -2.4909533e-05 1.1844401e-05 -19.163046 0 1886700 -19.163046 -19.163046 1.0177032e-05 2.3427175e-05 1.8926475e-06 5.2112731e-06 -19.163046 0 1886800 -19.163046 -19.163046 6.6098866e-07 1.1252134e-06 2.0631313e-07 6.5143939e-07 -19.163046 0 1886806 -19.163046 -19.163046 1.1948595e-09 2.9610253e-08 2.6612533e-08 -5.2638208e-08 -19.163046 0 Loop time of 5.39435 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1630374387 -19.1630455631 -19.1630455631 Force two-norm initial, final = 0.0159164 1.00745e-09 Force max component initial, final = 0.0157038 2.54242e-10 Final line search alpha, max atom move = 0.5 1.27121e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2199 | 5.2199 | 5.2199 | 0.0 | 96.77 Neigh | 0.004657 | 0.004657 | 0.004657 | 0.0 | 0.09 Comm | 0.044746 | 0.044746 | 0.044746 | 0.0 | 0.83 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.02 Other | | 0.1239 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1886806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886806 -19.163519 -19.163519 -0.63641818 0.17473109 0.0017252087 -2.0857108 -19.163519 0 1886900 -19.163522 -19.163522 -0.0010491905 -0.017615137 0.010774093 0.0036934731 -19.163522 0 1887000 -19.163522 -19.163522 0.00058542881 -0.0015778199 0.00084739789 0.0024867084 -19.163522 0 1887100 -19.163522 -19.163522 0.0018292612 0.0028963607 0.0027501857 -0.00015876264 -19.163522 0 1887200 -19.163522 -19.163522 0.00025993219 0.0004106224 0.00046193031 -9.2756135e-05 -19.163522 0 1887300 -19.163522 -19.163522 0.00017336541 0.0001106028 0.00010938291 0.00030011052 -19.163522 0 1887400 -19.163522 -19.163522 1.1713057e-05 -2.879345e-05 -3.2917006e-05 9.6849626e-05 -19.163522 0 1887500 -19.163522 -19.163522 -4.4580026e-05 -6.5294401e-05 -5.9498661e-05 -8.9470164e-06 -19.163522 0 1887517 -19.163522 -19.163522 -3.8436354e-09 1.963679e-07 1.3386377e-07 -3.4176257e-07 -19.163522 0 Loop time of 3.62606 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1635189889 -19.1635216629 -19.1635216629 Force two-norm initial, final = 0.00896411 1.86596e-08 Force max component initial, final = 0.00880994 4.01147e-09 Final line search alpha, max atom move = 0.5 2.00573e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5107 | 3.5107 | 3.5107 | 0.0 | 96.82 Neigh | 0.001579 | 0.001579 | 0.001579 | 0.0 | 0.04 Comm | 0.02985 | 0.02985 | 0.02985 | 0.0 | 0.82 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.02 Other | | 0.08314 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1887517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887517 -19.165269 -19.165269 -2.5634167 0.56154142 -0.5105981 -7.7411933 -19.165269 0 1887600 -19.165306 -19.165306 0.032565137 0.076274031 0.18553291 -0.16411153 -19.165306 0 1887700 -19.165306 -19.165306 0.072095201 0.034879884 0.15871879 0.022686927 -19.165306 0 1887800 -19.165306 -19.165306 0.048639528 0.082730204 -0.053583255 0.11677163 -19.165306 0 1887900 -19.165307 -19.165307 0.038354528 0.029823802 -0.025444812 0.11068459 -19.165307 0 1888000 -19.165307 -19.165307 -0.00016943771 0.0029646273 0.0039033853 -0.0073763257 -19.165307 0 1888100 -19.165307 -19.165307 0.01513648 0.015408267 0.032249353 -0.0022481786 -19.165307 0 1888200 -19.165307 -19.165307 0.0046031821 0.0013359396 0.0040803295 0.0083932773 -19.165307 0 1888300 -19.165307 -19.165307 0.0019065705 0.0029218008 0.00067257677 0.0021253341 -19.165307 0 1888400 -19.165307 -19.165307 0.00030125379 0.00029851569 0.00042378486 0.00018146083 -19.165307 0 1888500 -19.165307 -19.165307 -1.0105135e-05 6.3547462e-05 -6.4998558e-05 -2.886431e-05 -19.165307 0 1888600 -19.165307 -19.165307 9.6307915e-07 1.5313786e-05 -7.8973733e-06 -4.5271755e-06 -19.165307 0 1888700 -19.165307 -19.165307 1.0085003e-06 1.6124837e-06 3.9134302e-07 1.0216742e-06 -19.165307 0 1888800 -19.165307 -19.165307 7.9301529e-07 9.8675002e-07 -3.873026e-08 1.4310261e-06 -19.165307 0 1888900 -19.165307 -19.165307 1.4779239e-09 2.5873985e-09 -1.5490286e-09 3.3954017e-09 -19.165307 0 1889000 -19.165307 -19.165307 -6.0194696e-09 -8.4066118e-09 -1.6842851e-09 -7.967512e-09 -19.165307 0 1889037 -19.165307 -19.165307 -5.3995961e-09 -1.7087814e-08 -1.0812531e-08 1.1701557e-08 -19.165307 0 Loop time of 7.78455 on 1 procs for 1520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1652692426 -19.1653068498 -19.1653068498 Force two-norm initial, final = 0.0333066 9.88982e-11 Force max component initial, final = 0.0326976 7.21682e-11 Final line search alpha, max atom move = 1 7.21682e-11 Iterations, force evaluations = 1520 3037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5308 | 7.5308 | 7.5308 | 0.0 | 96.74 Neigh | 0.010026 | 0.010026 | 0.010026 | 0.0 | 0.13 Comm | 0.064409 | 0.064409 | 0.064409 | 0.0 | 0.83 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.00 Modify | 0.001348 | 0.001348 | 0.001348 | 0.0 | 0.02 Other | | 0.1776 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1889037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889037 -19.168339 -19.168339 -3.8478512 1.2166507 0.018316677 -12.778521 -19.168339 0 1889100 -19.168443 -19.168443 0.022320609 0.21114482 0.25413573 -0.39831873 -19.168443 0 1889200 -19.168446 -19.168446 -0.041567452 -0.027846522 -0.033021383 -0.063834452 -19.168446 0 1889300 -19.168446 -19.168446 0.0020893079 0.0018061995 0.003738172 0.00072355214 -19.168446 0 1889400 -19.168446 -19.168446 -0.001648697 -0.0016645411 -0.0016189014 -0.0016626485 -19.168446 0 1889500 -19.168446 -19.168446 0.000785079 0.00064170544 0.00034969303 0.0013638385 -19.168446 0 1889558 -19.168446 -19.168446 1.2435399e-06 -8.2048439e-06 1.1889871e-05 4.5592123e-08 -19.168446 0 Loop time of 2.68482 on 1 procs for 521 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1683386694 -19.1684462058 -19.1684462058 Force two-norm initial, final = 0.0550054 1.01886e-07 Force max component initial, final = 0.0539688 5.02083e-08 Final line search alpha, max atom move = 1 5.02083e-08 Iterations, force evaluations = 521 1039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5871 | 2.5871 | 2.5871 | 0.0 | 96.36 Neigh | 0.014206 | 0.014206 | 0.014206 | 0.0 | 0.53 Comm | 0.022538 | 0.022538 | 0.022538 | 0.0 | 0.84 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.02 Other | | 0.06036 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1889558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889558 -19.172754 -19.172754 -5.7137157 1.3926873 -0.059920052 -18.473914 -19.172754 0 1889600 -19.172957 -19.172957 -2.347048 -2.9048809 -1.1389319 -2.9973312 -19.172957 0 1889700 -19.172976 -19.172976 -0.17580021 -0.1064799 -0.19841589 -0.22250483 -19.172976 0 1889800 -19.172976 -19.172976 -0.045111694 -0.12459771 -0.031096851 0.020359483 -19.172976 0 1889900 -19.172976 -19.172976 -0.0024294955 0.00054807155 -0.0081628637 0.00032630573 -19.172976 0 1890000 -19.172976 -19.172976 -0.009422323 -0.0054692064 -0.0080957514 -0.014702011 -19.172976 0 1890100 -19.172976 -19.172976 0.00066135376 0.00055373009 0.00049829432 0.00093203687 -19.172976 0 1890200 -19.172976 -19.172976 -0.00030248442 -0.00036568592 -0.00046396954 -7.7797804e-05 -19.172976 0 1890285 -19.172976 -19.172976 1.3697774e-05 -1.6560991e-05 3.4144884e-05 2.350943e-05 -19.172976 0 Loop time of 3.75512 on 1 procs for 727 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1727542012 -19.1729762923 -19.1729762923 Force two-norm initial, final = 0.0793372 2.34641e-07 Force max component initial, final = 0.0780101 1.44153e-07 Final line search alpha, max atom move = 1 1.44153e-07 Iterations, force evaluations = 727 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6089 | 3.6089 | 3.6089 | 0.0 | 96.11 Neigh | 0.028427 | 0.028427 | 0.028427 | 0.0 | 0.76 Comm | 0.032147 | 0.032147 | 0.032147 | 0.0 | 0.86 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.02 Other | | 0.08487 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1890285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890285 -19.178586 -19.178586 -7.4031949 1.695033 -0.12074065 -23.783877 -19.178586 0 1890300 -19.178868 -19.178868 -8.1877244 -4.834018 -2.7709323 -16.958223 -19.178868 0 1890400 -19.178957 -19.178957 0.24869112 -0.62571813 -0.14637106 1.5181626 -19.178957 0 1890500 -19.178961 -19.178961 -0.0080334974 0.077438025 0.02954085 -0.13107937 -19.178961 0 1890600 -19.178962 -19.178962 -0.0058117287 -0.041928433 -0.024283475 0.048776722 -19.178962 0 1890700 -19.178962 -19.178962 0.015975772 0.021619484 0.0040166063 0.022291228 -19.178962 0 1890800 -19.178962 -19.178962 0.0085090387 0.013795891 -0.00072395316 0.012455179 -19.178962 0 1890900 -19.178962 -19.178962 0.00026475066 0.00066351588 -0.00034012197 0.00047085806 -19.178962 0 1891000 -19.178962 -19.178962 5.3292089e-08 -3.8405122e-05 -2.1914611e-05 6.0479609e-05 -19.178962 0 1891100 -19.178962 -19.178962 4.8167577e-06 -2.26305e-06 8.4567772e-06 8.2565459e-06 -19.178962 0 1891200 -19.178962 -19.178962 7.9223825e-09 2.3777405e-08 1.0772066e-08 -1.0782323e-08 -19.178962 0 1891295 -19.178962 -19.178962 -1.2028844e-09 9.3728966e-10 -7.9401639e-09 3.394221e-09 -19.178962 0 Loop time of 5.20078 on 1 procs for 1010 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1785856517 -19.1789616772 -19.1789616772 Force two-norm initial, final = 0.102104 3.67702e-11 Force max component initial, final = 0.100409 3.35118e-11 Final line search alpha, max atom move = 1 3.35118e-11 Iterations, force evaluations = 1010 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.993 | 4.993 | 4.993 | 0.0 | 96.01 Neigh | 0.04501 | 0.04501 | 0.04501 | 0.0 | 0.87 Comm | 0.044597 | 0.044597 | 0.044597 | 0.0 | 0.86 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.02 Other | | 0.1171 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1891295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891295 -19.185916 -19.185916 -8.9620307 2.0215984 0.021163534 -28.928854 -19.185916 0 1891300 -19.186262 -19.186262 -16.472518 -9.8353987 -10.465714 -29.116442 -19.186262 0 1891400 -19.18648 -19.18648 0.089894938 -0.66039622 0.58490978 0.34517126 -19.18648 0 1891500 -19.186486 -19.186486 0.07735626 -0.0095776642 -0.032094923 0.27374137 -19.186486 0 1891600 -19.186486 -19.186486 -0.00048572035 0.0051125728 0.016384375 -0.022954109 -19.186486 0 1891700 -19.186486 -19.186486 -0.00029065872 -0.0022800193 0.0011478366 0.00026020654 -19.186486 0 1891800 -19.186486 -19.186486 3.7915324e-05 9.1237299e-05 -2.2205238e-05 4.4713912e-05 -19.186486 0 1891900 -19.186486 -19.186486 1.0327341e-06 2.1958777e-06 6.0847927e-07 2.938453e-07 -19.186486 0 1892000 -19.186486 -19.186486 1.2905555e-09 2.5960354e-09 -4.0982272e-09 5.3738584e-09 -19.186486 0 1892001 -19.186486 -19.186486 1.2905555e-09 2.5960354e-09 -4.0982272e-09 5.3738584e-09 -19.186486 0 Loop time of 3.63203 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.1859158921 -19.1864864522 -19.1864864522 Force two-norm initial, final = 0.124176 3.3255e-10 Force max component initial, final = 0.122091 7.41206e-11 Final line search alpha, max atom move = 0.5 3.70603e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4872 | 3.4872 | 3.4872 | 0.0 | 96.01 Neigh | 0.02975 | 0.02975 | 0.02975 | 0.0 | 0.82 Comm | 0.031736 | 0.031736 | 0.031736 | 0.0 | 0.87 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.02 Other | | 0.08258 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1892001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892001 -19.194835 -19.194835 -10.834071 1.7466315 -0.071201273 -34.177644 -19.194835 0 1892100 -19.195633 -19.195633 -0.85879482 -0.97450793 -0.47205947 -1.129817 -19.195633 0 1892200 -19.195647 -19.195647 -0.027647194 0.013671753 -0.049811056 -0.04680228 -19.195647 0 1892300 -19.195647 -19.195647 0.0005637437 -0.0014076226 0.0037840695 -0.00068521582 -19.195647 0 1892336 -19.195647 -19.195647 0.001977006 0.004403195 0.0030312844 -0.0015034615 -19.195647 0 Loop time of 1.77994 on 1 procs for 335 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.1948353462 -19.1956474894 -19.1956474894 Force two-norm initial, final = 0.146518 2.36209e-05 Force max component initial, final = 0.14419 1.85671e-05 Final line search alpha, max atom move = 1 1.85671e-05 Iterations, force evaluations = 335 669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6685 | 1.6685 | 1.6685 | 0.0 | 93.74 Neigh | 0.053333 | 0.053333 | 0.053333 | 0.0 | 3.00 Comm | 0.017928 | 0.017928 | 0.017928 | 0.0 | 1.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.02 Other | | 0.03984 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1892336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892336 -19.205425 -19.205425 -12.550172 1.4545414 0.035356916 -39.140413 -19.205425 0 1892400 -19.206474 -19.206474 -0.42137628 -1.4240626 -1.911317 2.0712508 -19.206474 0 1892500 -19.206513 -19.206513 -0.1188943 -0.79601431 0.4163921 0.022939308 -19.206513 0 1892600 -19.206514 -19.206514 -0.059413133 -0.17467436 0.016906086 -0.020471123 -19.206514 0 1892700 -19.206515 -19.206515 -0.00550294 -0.036591899 -0.022743614 0.042826693 -19.206515 0 1892800 -19.206515 -19.206515 -0.0014528483 -0.0095406816 -0.0060395601 0.011221697 -19.206515 0 1892900 -19.206516 -19.206516 0.001460239 -0.0062030386 -0.0092755704 0.019859326 -19.206516 0 1893000 -19.206516 -19.206516 0.0033850339 -0.00075448129 -0.0031536011 0.014063184 -19.206516 0 1893100 -19.206516 -19.206516 0.002812241 0.0059730186 0.0054711101 -0.0030074056 -19.206516 0 1893200 -19.206516 -19.206516 0.00035164082 0.00083252522 8.8638253e-05 0.00013375899 -19.206516 0 1893214 -19.206516 -19.206516 0.00059188583 -0.00119087 0.0023844351 0.00058209243 -19.206516 0 Loop time of 4.53129 on 1 procs for 878 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2054248693 -19.2065155195 -19.2065155195 Force two-norm initial, final = 0.167672 1.1662e-05 Force max component initial, final = 0.165053 1.00505e-05 Final line search alpha, max atom move = 1 1.00505e-05 Iterations, force evaluations = 878 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3419 | 4.3419 | 4.3419 | 0.0 | 95.82 Neigh | 0.045568 | 0.045568 | 0.045568 | 0.0 | 1.01 Comm | 0.040117 | 0.040117 | 0.040117 | 0.0 | 0.89 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.02 Other | | 0.1027 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1893214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893214 -19.217728 -19.217728 -14.441491 0.77686923 0.027991214 -44.129334 -19.217728 0 1893300 -19.2191 -19.2191 -1.1467892 -1.3456875 -1.0447677 -1.0499123 -19.2191 0 1893400 -19.219119 -19.219119 0.11313818 0.13186961 0.23390868 -0.026363746 -19.219119 0 1893500 -19.219127 -19.219127 0.19631688 0.70948423 0.006735704 -0.12726929 -19.219127 0 1893600 -19.219131 -19.219131 0.055907146 0.037471222 0.053995056 0.076255161 -19.219131 0 1893700 -19.219131 -19.219131 2.8030691e-05 -0.0014277208 0.00096893894 0.00054287395 -19.219131 0 1893800 -19.219131 -19.219131 -0.0021276748 -0.013244381 0.013805312 -0.0069439555 -19.219131 0 1893900 -19.219131 -19.219131 -0.00013077146 0.0013773591 -0.0010288406 -0.00074083291 -19.219131 0 1894000 -19.219131 -19.219131 0.00060242302 -0.0015116782 0.00054002251 0.0027789247 -19.219131 0 1894057 -19.219131 -19.219131 -0.00138913 -0.001272133 -0.0014326631 -0.0014625939 -19.219131 0 Loop time of 4.35287 on 1 procs for 843 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2177275918 -19.2191309255 -19.2191309255 Force two-norm initial, final = 0.188877 1.01679e-05 Force max component initial, final = 0.185996 6.16464e-06 Final line search alpha, max atom move = 1 6.16464e-06 Iterations, force evaluations = 843 1685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1792 | 4.1792 | 4.1792 | 0.0 | 96.01 Neigh | 0.03589 | 0.03589 | 0.03589 | 0.0 | 0.82 Comm | 0.038039 | 0.038039 | 0.038039 | 0.0 | 0.87 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.02 Other | | 0.09887 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1894057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894057 -19.231718 -19.231718 -15.745378 -0.13105634 0.57936756 -47.684444 -19.231718 0 1894100 -19.233319 -19.233319 3.1213048 3.5819282 2.2719886 3.5099976 -19.233319 0 1894200 -19.233413 -19.233413 -0.39828215 -0.74114222 -0.47614984 0.022445611 -19.233413 0 1894300 -19.233419 -19.233419 0.022028067 0.10010116 0.14236079 -0.17637775 -19.233419 0 1894400 -19.23342 -19.23342 0.057507374 0.03531594 0.024467364 0.11273882 -19.23342 0 1894500 -19.233421 -19.233421 0.00049161303 -0.015784243 0.063016031 -0.045756949 -19.233421 0 1894600 -19.233421 -19.233421 -0.0018681534 0.0013867271 -0.010052908 0.0030617205 -19.233421 0 1894700 -19.233421 -19.233421 -0.00021706567 -0.00051568617 -6.1761453e-05 -7.3749376e-05 -19.233421 0 1894755 -19.233421 -19.233421 7.8687058e-05 1.5881897e-05 0.00011933911 0.00010084017 -19.233421 0 Loop time of 3.67481 on 1 procs for 698 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2317179067 -19.233420548 -19.233420548 Force two-norm initial, final = 0.204102 6.77474e-07 Force max component initial, final = 0.200865 5.02423e-07 Final line search alpha, max atom move = 1 5.02423e-07 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4784 | 3.4784 | 3.4784 | 0.0 | 94.66 Neigh | 0.078572 | 0.078572 | 0.078572 | 0.0 | 2.14 Comm | 0.034854 | 0.034854 | 0.034854 | 0.0 | 0.95 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.00 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.02 Other | | 0.08216 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 101 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1894755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894755 -19.247159 -19.247159 -16.937761 -1.5836168 1.1682386 -50.397905 -19.247159 0 1894800 -19.248994 -19.248994 0.080658791 0.19856767 0.64777168 -0.60436298 -19.248994 0 1894900 -19.249101 -19.249101 0.060380165 -0.20584043 0.20580605 0.18117487 -19.249101 0 1895000 -19.249105 -19.249105 -0.059648639 -0.033017667 -0.055628661 -0.090299591 -19.249105 0 1895100 -19.249105 -19.249105 -0.014660343 0.040987177 -0.029046762 -0.055921444 -19.249105 0 1895200 -19.249105 -19.249105 -0.0034053664 -0.0050775234 -0.0007414138 -0.0043971618 -19.249105 0 1895300 -19.249105 -19.249105 -0.0040608543 -0.0034780798 -0.0047981137 -0.0039063693 -19.249105 0 1895400 -19.249105 -19.249105 -0.00099077008 -0.0013381831 -0.00098587512 -0.00064825196 -19.249105 0 1895500 -19.249105 -19.249105 0.00028066824 -0.00029213032 -0.00023641018 0.0013705452 -19.249105 0 1895600 -19.249105 -19.249105 0.00049719734 0.00042116384 0.00051111157 0.00055931662 -19.249105 0 1895700 -19.249105 -19.249105 1.0310047e-05 2.0363524e-05 2.4217384e-05 -1.3650768e-05 -19.249105 0 1895800 -19.249105 -19.249105 -1.0469385e-06 3.5469903e-07 2.7923379e-07 -3.7747484e-06 -19.249105 0 1895812 -19.249105 -19.249105 -1.6174306e-08 -2.4511655e-08 -9.3738804e-09 -1.4637381e-08 -19.249105 0 Loop time of 5.4768 on 1 procs for 1057 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2471587573 -19.2491052077 -19.2491052077 Force two-norm initial, final = 0.215839 4.25475e-09 Force max component initial, final = 0.212164 7.98009e-10 Final line search alpha, max atom move = 0.5 3.99004e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2446 | 5.2446 | 5.2446 | 0.0 | 95.76 Neigh | 0.060876 | 0.060876 | 0.060876 | 0.0 | 1.11 Comm | 0.047834 | 0.047834 | 0.047834 | 0.0 | 0.87 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.02 Other | | 0.1223 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1895812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895812 -19.263492 -19.263492 -17.495384 -3.5498634 2.128976 -51.065265 -19.263492 0 1895900 -19.265495 -19.265495 0.12864291 2.2728111 -2.0345291 0.14764676 -19.265495 0 1896000 -19.265536 -19.265536 0.0033827799 -0.03298695 0.083973941 -0.040838651 -19.265536 0 1896100 -19.265536 -19.265536 -0.048637682 0.006658548 -0.14690293 -0.0056686677 -19.265536 0 1896200 -19.265536 -19.265536 -0.00010021191 -0.00015551829 -4.0140367e-05 -0.00010497709 -19.265536 0 1896300 -19.265536 -19.265536 -1.4071922e-05 -1.4684639e-05 -1.4941105e-05 -1.2590023e-05 -19.265536 0 1896400 -19.265536 -19.265536 -2.8607453e-07 -2.1518632e-07 -3.1536347e-07 -3.2767379e-07 -19.265536 0 1896464 -19.265536 -19.265536 -5.1343101e-09 -3.7882688e-09 -2.2078894e-09 -9.4067722e-09 -19.265536 0 Loop time of 3.41482 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2634918613 -19.2655363542 -19.2655363542 Force two-norm initial, final = 0.219218 1.06956e-10 Force max component initial, final = 0.214836 3.95788e-11 Final line search alpha, max atom move = 1 3.95788e-11 Iterations, force evaluations = 652 1301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.253 | 3.253 | 3.253 | 0.0 | 95.26 Neigh | 0.054528 | 0.054528 | 0.054528 | 0.0 | 1.60 Comm | 0.030822 | 0.030822 | 0.030822 | 0.0 | 0.90 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.00 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.02 Other | | 0.07573 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43562 ave 43562 max 43562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43562 Ave neighs/atom = 375.534 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1896464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896464 -19.279693 -19.279693 -17.294198 -6.0053752 3.4529922 -49.330212 -19.279693 0 1896500 -19.281425 -19.281425 1.023525 -0.85605797 2.8752683 1.0513646 -19.281425 0 1896600 -19.281582 -19.281582 -0.46376385 -1.9675421 -0.42392472 1.0001752 -19.281582 0 1896700 -19.281596 -19.281596 -0.013422618 -0.0063915235 0.026249566 -0.060125897 -19.281596 0 1896800 -19.281596 -19.281596 0.0077461044 0.015391669 -0.070540781 0.078387425 -19.281596 0 1896900 -19.281596 -19.281596 -0.002195418 -0.0011584044 -0.0012001367 -0.0042277129 -19.281596 0 1897000 -19.281596 -19.281596 -0.00017748319 -0.00028968688 0.00066105592 -0.0009038186 -19.281596 0 1897100 -19.281596 -19.281596 1.3466035e-05 8.1784314e-06 3.316944e-05 -9.4976635e-07 -19.281596 0 1897173 -19.281596 -19.281596 -9.4961398e-10 -3.4697516e-08 -3.9889851e-08 7.1738524e-08 -19.281596 0 Loop time of 3.72176 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2796933059 -19.2815958514 -19.2815958514 Force two-norm initial, final = 0.213 7.2579e-10 Force max component initial, final = 0.207406 3.01656e-10 Final line search alpha, max atom move = 0.5 1.50828e-10 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5236 | 3.5236 | 3.5236 | 0.0 | 94.68 Neigh | 0.079931 | 0.079931 | 0.079931 | 0.0 | 2.15 Comm | 0.035078 | 0.035078 | 0.035078 | 0.0 | 0.94 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.02 Other | | 0.08234 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 102 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1897173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897173 -19.294196 -19.294196 -15.03037 -8.719448 5.6848017 -42.056463 -19.294196 0 1897200 -19.295442 -19.295442 -0.88296336 -0.33349582 1.4412969 -3.7566912 -19.295442 0 1897300 -19.295614 -19.295614 0.03880725 0.088451065 0.087029643 -0.059058958 -19.295614 0 1897400 -19.295617 -19.295617 -0.046960847 0.039189547 -0.12770215 -0.052369938 -19.295617 0 1897500 -19.295618 -19.295618 0.010097991 -0.014250294 0.031397692 0.013146575 -19.295618 0 1897600 -19.295618 -19.295618 0.0037573782 0.0049748883 0.0066261404 -0.00032889398 -19.295618 0 1897700 -19.295618 -19.295618 0.0020711761 0.0023786092 -0.0012845726 0.0051194918 -19.295618 0 1897800 -19.295618 -19.295618 -0.0016717486 -0.0042415763 -0.001647375 0.00087370537 -19.295618 0 1897900 -19.295618 -19.295618 -7.7784796e-06 -8.2663986e-05 8.5787911e-05 -2.6459363e-05 -19.295618 0 1898000 -19.295618 -19.295618 -2.7433472e-06 -2.2337938e-06 -1.8830435e-05 1.2834187e-05 -19.295618 0 1898100 -19.295618 -19.295618 4.6702631e-07 3.3685825e-07 6.0991663e-07 4.5430403e-07 -19.295618 0 1898133 -19.295618 -19.295618 -3.2416178e-08 -3.6185951e-08 -4.9152305e-08 -1.1910277e-08 -19.295618 0 Loop time of 4.9537 on 1 procs for 960 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2941959391 -19.2956177008 -19.2956177008 Force two-norm initial, final = 0.185196 2.65398e-10 Force max component initial, final = 0.176719 2.06411e-10 Final line search alpha, max atom move = 1 2.06411e-10 Iterations, force evaluations = 960 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7666 | 4.7666 | 4.7666 | 0.0 | 96.22 Neigh | 0.033453 | 0.033453 | 0.033453 | 0.0 | 0.68 Comm | 0.04192 | 0.04192 | 0.04192 | 0.0 | 0.85 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.02 Other | | 0.1106 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1898133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898133 -19.305017 -19.305017 -11.50044 -12.009464 8.2479408 -30.739797 -19.305017 0 1898200 -19.305743 -19.305743 1.6950753 2.0092911 1.8505509 1.225384 -19.305743 0 1898300 -19.305761 -19.305761 0.064546139 0.048452933 0.12569524 0.019490246 -19.305761 0 1898400 -19.305761 -19.305761 -0.014021026 -0.015669707 -0.020826771 -0.0055666006 -19.305761 0 1898500 -19.305761 -19.305761 -2.0333403e-05 -9.6544023e-05 6.316127e-06 2.9227689e-05 -19.305761 0 1898600 -19.305761 -19.305761 0.0085594343 0.0072156052 0.0085428412 0.0099198566 -19.305761 0 1898700 -19.305761 -19.305761 0.00063187155 0.001140609 0.00018098614 0.00057401952 -19.305761 0 1898800 -19.305761 -19.305761 7.8379409e-05 0.00038241825 -0.00017300783 2.5727811e-05 -19.305761 0 1898839 -19.305761 -19.305761 -7.7502245e-08 -3.1336942e-07 -7.5573753e-07 8.3660021e-07 -19.305761 0 Loop time of 3.67833 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3050174495 -19.3057608998 -19.3057608998 Force two-norm initial, final = 0.145044 1.09512e-07 Force max component initial, final = 0.129104 2.53009e-08 Final line search alpha, max atom move = 0.5 1.26504e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5223 | 3.5223 | 3.5223 | 0.0 | 95.76 Neigh | 0.039739 | 0.039739 | 0.039739 | 0.0 | 1.08 Comm | 0.03236 | 0.03236 | 0.03236 | 0.0 | 0.88 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.02 Other | | 0.08317 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 51 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1898839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898839 -19.310572 -19.310572 -5.6153818 -12.753753 11.052684 -15.145076 -19.310572 0 1898900 -19.310753 -19.310753 0.37381024 1.658154 -0.78989212 0.25316882 -19.310753 0 1899000 -19.31076 -19.31076 -0.052733306 0.014473492 -0.2407904 0.068116986 -19.31076 0 1899100 -19.310761 -19.310761 -0.031876831 -0.1332536 0.0095825203 0.028040588 -19.310761 0 1899200 -19.310761 -19.310761 -0.00085232373 0.0067062331 -0.018101638 0.0088384342 -19.310761 0 1899300 -19.310761 -19.310761 0.001626007 0.0040878942 -0.0032957785 0.0040859052 -19.310761 0 1899400 -19.310761 -19.310761 0.00032963804 0.00038502246 -0.0017478991 0.0023517908 -19.310761 0 1899500 -19.310761 -19.310761 0.00012945233 -0.00023416286 -0.00014285741 0.00076537725 -19.310761 0 1899509 -19.310761 -19.310761 -4.8308221e-05 -0.00055784179 0.00042494661 -1.2029482e-05 -19.310761 0 Loop time of 3.47785 on 1 procs for 670 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3105719969 -19.3107609449 -19.3107609449 Force two-norm initial, final = 0.0960333 2.95321e-06 Force max component initial, final = 0.063586 2.34221e-06 Final line search alpha, max atom move = 1 2.34221e-06 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3436 | 3.3436 | 3.3436 | 0.0 | 96.14 Neigh | 0.025082 | 0.025082 | 0.025082 | 0.0 | 0.72 Comm | 0.029914 | 0.029914 | 0.029914 | 0.0 | 0.86 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.02 Other | | 0.07855 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1899509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899509 -19.310634 -19.310634 0.15217951 -13.013072 13.079398 0.39021191 -19.310634 0 1899600 -19.310649 -19.310649 0.00090014567 0.00098504809 -0.00080059653 0.0025159854 -19.310649 0 1899700 -19.310649 -19.310649 0.00055246335 0.00070114248 0.0020018561 -0.0010456085 -19.310649 0 1899712 -19.310649 -19.310649 0.0013467887 0.0016856077 -0.00019385495 0.0025486132 -19.310649 0 Loop time of 1.04835 on 1 procs for 203 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3106335911 -19.3106487149 -19.3106487149 Force two-norm initial, final = 0.0774683 1.29583e-05 Force max component initial, final = 0.0549047 1.06986e-05 Final line search alpha, max atom move = 1 1.06986e-05 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0158 | 1.0158 | 1.0158 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085318 | 0.0085318 | 0.0085318 | 0.0 | 0.81 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.00 Modify | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Other | | 0.02384 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 3:27:14 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 6.14384 6.14384 6.14384 Created orthogonal box = (0 0 0) to (7.52464 4.34435 205.735) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 10.0329 8.68871 10.6414 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 17.9 ghost atom cutoff = 17.9 binsize = 8.95, bins = 1 1 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -18.942292 -18.942292 406.02731 -32.045178 -32.045178 1282.1723 -18.942292 0 100 -19.232885 -19.232885 -22.148135 -25.277045 -25.292154 -15.875207 -19.232885 0 200 -19.236198 -19.236198 0.573385 0.29967528 0.78902766 0.63145205 -19.236198 0 300 -19.236667 -19.236667 0.2424348 0.16165404 0.34180938 0.22384097 -19.236667 0 400 -19.236828 -19.236828 -0.2711931 0.14570272 0.04734279 -1.0066248 -19.236828 0 500 -19.23691 -19.23691 0.043865976 0.045252449 0.045434016 0.040911463 -19.23691 0 600 -19.23691 -19.23691 0.0056224787 0.013018112 -0.0051462414 0.0089955655 -19.23691 0 700 -19.23691 -19.23691 -0.0003789121 -0.0055346979 -0.0063002193 0.010698181 -19.23691 0 800 -19.239122 -19.239122 54.61962 33.180741 116.25965 14.418465 -19.239122 0 900 -19.280933 -19.280933 2.2706425 3.7498035 15.741317 -12.679193 -19.280933 0 1000 -19.294928 -19.294928 -10.017037 -2.5783484 -12.733065 -14.739698 -19.294928 0 1100 -19.299413 -19.299413 -1.1212262 -0.99558754 -0.30528666 -2.0628045 -19.299413 0 1200 -19.303486 -19.303486 -0.18114348 -2.2137404 -0.96359085 2.6339009 -19.303486 0 1300 -19.304912 -19.304912 14.980129 42.59323 50.647879 -48.300721 -19.304912 0 1400 -19.306438 -19.306438 -4.2750028 -10.364614 0.97793428 -3.4383289 -19.306438 0 1500 -19.306612 -19.306612 -0.30147751 -0.22859295 -0.14885348 -0.52698609 -19.306612 0 1600 -19.306694 -19.306694 -0.093385871 -0.19848887 0.19867177 -0.28034051 -19.306694 0 1700 -19.306735 -19.306735 -0.077143456 -0.29021421 0.77664131 -0.71785747 -19.306735 0 1800 -19.306825 -19.306825 0.51741798 1.1959506 0.61375926 -0.25745593 -19.306825 0 1900 -19.306831 -19.306831 -0.37245052 0.18813966 -0.21543455 -1.0900567 -19.306831 0 2000 -19.306868 -19.306868 0.29366101 0.39035542 0.19056861 0.30005899 -19.306868 0 2100 -19.306877 -19.306877 -0.22199747 -0.11977602 -0.12462034 -0.42159605 -19.306877 0 2200 -19.306896 -19.306896 -0.075655491 1.2253678 -1.1853797 -0.26695463 -19.306896 0 2300 -19.30692 -19.30692 -0.2717895 -0.10827032 -0.51138481 -0.19571338 -19.30692 0 2400 -19.306921 -19.306921 -0.0097055434 0.044314182 -0.041369748 -0.032061064 -19.306921 0 2500 -19.306921 -19.306921 0.027673716 0.011287971 0.031235692 0.040497484 -19.306921 0 2600 -19.306922 -19.306922 -0.223717 -0.15885261 -0.35045633 -0.16184204 -19.306922 0 2700 -19.306922 -19.306922 0.018806185 0.013573817 0.03679331 0.0060514284 -19.306922 0 2800 -19.306922 -19.306922 -0.0028772023 -0.04558919 0.0037137706 0.033243812 -19.306922 0 2900 -19.306922 -19.306922 0.029670739 0.044437098 0.025766661 0.018808458 -19.306922 0 3000 -19.306922 -19.306922 -0.0038591155 -0.015461176 -0.0035178988 0.0074017285 -19.306922 0 3100 -19.306922 -19.306922 -0.0065349636 0.011516071 -0.0066029107 -0.024518051 -19.306922 0 3200 -19.306922 -19.306922 -0.00054895079 -0.00022933584 -0.00089931868 -0.00051819786 -19.306922 0 3300 -19.306922 -19.306922 0.0004937945 0.0012533371 -0.001992006 0.0022200524 -19.306922 0 3400 -19.306922 -19.306922 0.0030796516 0.0050731508 -0.00098106894 0.0051468729 -19.306922 0 3500 -19.306922 -19.306922 0.00016330383 0.00094830559 -0.00082879645 0.00037040235 -19.306922 0 3600 -19.306922 -19.306922 -0.0004438474 -0.00064123407 -0.00078082873 9.0520583e-05 -19.306922 0 3700 -19.306922 -19.306922 0.00021610699 0.00031006324 0.00011799953 0.00022025819 -19.306922 0 3800 -19.306922 -19.306922 -6.8070677e-06 -1.5403671e-07 -5.3154839e-06 -1.4951683e-05 -19.306922 0 3900 -19.306922 -19.306922 -4.7985968e-07 -1.2319225e-06 1.0021018e-06 -1.2097584e-06 -19.306922 0 4000 -19.306922 -19.306922 8.6104875e-07 8.5796898e-07 1.3128745e-06 4.1230273e-07 -19.306922 0 4087 -19.306922 -19.306922 6.6024467e-07 2.9859142e-07 1.1242643e-06 5.578783e-07 -19.306922 0 Loop time of 22.1483 on 1 procs for 4087 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -18.942292335 -19.3069219078 -19.3069219078 Force two-norm initial, final = 5.59482 5.41161e-09 Force max component initial, final = 5.38213 4.70937e-09 Final line search alpha, max atom move = 1 4.70937e-09 Iterations, force evaluations = 4087 8159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.677 | 20.677 | 20.677 | 0.0 | 93.36 Neigh | 0.76802 | 0.76802 | 0.76802 | 0.0 | 3.47 Comm | 0.22332 | 0.22332 | 0.22332 | 0.0 | 1.01 Output | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.479 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7474 ave 7474 max 7474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44810 ave 44810 max 44810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44810 Ave neighs/atom = 386.293 Neighbor list builds = 949 Dangerous builds = 638 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4087 -18.940144 -18.940144 403.99531 84.354406 -144.95175 1272.5833 -18.940144 0 4100 -19.196639 -19.196639 -44.873917 -221.47763 63.441725 23.414153 -19.196639 0 4200 -19.227835 -19.227835 0.97635249 1.6501068 -0.73592658 2.0148772 -19.227835 0 4300 -19.23056 -19.23056 -1.2020653 -2.5162245 0.13959281 -1.2295643 -19.23056 0 4400 -19.231112 -19.231112 -3.3348892 0.77721085 -8.365381 -2.4164974 -19.231112 0 4500 -19.260595 -19.260595 29.745106 47.817406 53.692185 -12.274271 -19.260595 0 4600 -19.284957 -19.284957 -6.2997628 12.697017 -32.13019 0.53388419 -19.284957 0 4700 -19.296145 -19.296145 -29.460808 -21.081719 -38.260847 -29.039859 -19.296145 0 4800 -19.300265 -19.300265 1.7400081 7.7830998 11.749269 -14.312345 -19.300265 0 4900 -19.303335 -19.303335 -1.169431 1.1991427 -1.3098078 -3.397628 -19.303335 0 5000 -19.305199 -19.305199 -8.7476987 -9.4952497 -8.9041515 -7.843695 -19.305199 0 5100 -19.30762 -19.30762 0.70036174 0.98489131 0.053158448 1.0630355 -19.30762 0 5200 -19.3085 -19.3085 -0.19346696 3.4403626 -1.3909517 -2.6298118 -19.3085 0 5300 -19.309392 -19.309392 -2.8845453 1.1218778 -7.8529032 -1.9226105 -19.309392 0 5400 -19.311022 -19.311022 -0.15996896 -0.76887018 2.3918989 -2.1029356 -19.311022 0 5500 -19.311085 -19.311085 -0.16937015 1.2850206 -1.0895362 -0.70359483 -19.311085 0 5600 -19.311189 -19.311189 -0.072538313 1.0504112 -1.3709516 0.10292543 -19.311189 0 5700 -19.311204 -19.311204 -0.17241152 -1.1298064 0.29896749 0.31360435 -19.311204 0 5800 -19.311222 -19.311222 0.38482601 0.79562704 0.23683503 0.12201596 -19.311222 0 5900 -19.311251 -19.311251 -0.30113572 -0.0080105049 0.40798851 -1.3033852 -19.311251 0 6000 -19.311278 -19.311278 0.0016824202 0.15726781 0.14831391 -0.30053446 -19.311278 0 6100 -19.311279 -19.311279 0.15302849 0.23018889 -0.00025586437 0.22915244 -19.311279 0 6200 -19.311282 -19.311282 -0.30619697 -0.23204134 -0.27693482 -0.40961474 -19.311282 0 6300 -19.311284 -19.311284 -0.18959377 -0.33360528 0.10172829 -0.33690431 -19.311284 0 6400 -19.311286 -19.311286 -0.2834381 0.73937858 -0.91920868 -0.6704842 -19.311286 0 6500 -19.311288 -19.311288 -0.0025981279 0.0030164397 -0.0021976805 -0.0086131427 -19.311288 0 6600 -19.311288 -19.311288 -0.0045737717 -0.0047314251 -0.0042972788 -0.0046926111 -19.311288 0 6700 -19.311288 -19.311288 0.0061816808 -0.0019962798 0.012125151 0.0084161709 -19.311288 0 6800 -19.311288 -19.311288 -0.019180279 -0.0094539085 -0.015757397 -0.03232953 -19.311288 0 6900 -19.311288 -19.311288 0.0013071936 0.010632412 -0.0041954149 -0.0025154161 -19.311288 0 7000 -19.311288 -19.311288 -0.0024229517 -0.00065431854 -0.0016604932 -0.0049540433 -19.311288 0 7100 -19.311288 -19.311288 -0.001146303 0.00078430126 -0.00068479435 -0.0035384158 -19.311288 0 7200 -19.311288 -19.311288 -0.00023915949 0.00069307196 0.00025431373 -0.0016648642 -19.311288 0 7300 -19.311288 -19.311288 0.00069683367 0.0016882966 -0.0010666936 0.001468898 -19.311288 0 7400 -19.311288 -19.311288 0.0013838454 0.0030321721 0.00040357183 0.00071579217 -19.311288 0 7500 -19.311288 -19.311288 0.00023187297 0.00035062538 4.1713017e-05 0.00030328052 -19.311288 0 7600 -19.311288 -19.311288 -1.452193e-06 -1.4551925e-06 -1.0311027e-06 -1.8702838e-06 -19.311288 0 7700 -19.311288 -19.311288 3.6340879e-05 -2.0457712e-05 -5.1879111e-05 0.00018135946 -19.311288 0 7800 -19.311288 -19.311288 -4.9141305e-05 -4.0656435e-05 -3.1940765e-05 -7.4826715e-05 -19.311288 0 7900 -19.311288 -19.311288 2.7022449e-05 3.0654331e-05 2.7133036e-05 2.3279982e-05 -19.311288 0 7952 -19.311288 -19.311288 -5.6684289e-08 -7.4512299e-06 7.388994e-06 -1.0781695e-07 -19.311288 0 Loop time of 20.9213 on 1 procs for 3865 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -18.9401439539 -19.3112878086 -19.3112878086 Force two-norm initial, final = 5.59223 5.54742e-08 Force max component initial, final = 5.34262 3.12082e-08 Final line search alpha, max atom move = 0.5 1.56041e-08 Iterations, force evaluations = 3865 7720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.344 | 19.344 | 19.344 | 0.0 | 92.46 Neigh | 0.8981 | 0.8981 | 0.8981 | 0.0 | 4.29 Comm | 0.2235 | 0.2235 | 0.2235 | 0.0 | 1.07 Output | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.455 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43267 ave 43267 max 43267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43267 Ave neighs/atom = 372.991 Neighbor list builds = 1127 Dangerous builds = 739 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7952 -19.311226 -19.311226 0.072676663 -2.1373621 2.1623761 0.193016 -19.311226 0 8000 -19.311226 -19.311226 -0.0070017162 -0.0099985514 -0.0045998182 -0.0064067789 -19.311226 0 8100 -19.311226 -19.311226 -0.00024419605 -0.00025816877 -0.00022988874 -0.00024453066 -19.311226 0 8200 -19.311226 -19.311226 0.00024171629 0.00035561673 0.00031670147 5.2830673e-05 -19.311226 0 8245 -19.311226 -19.311226 2.400955e-05 3.1496241e-05 1.0829426e-05 2.9702982e-05 -19.311226 0 Loop time of 1.50144 on 1 procs for 293 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3112255922 -19.311226028 -19.311226028 Force two-norm initial, final = 0.0127896 1.88962e-07 Force max component initial, final = 0.00907707 1.32219e-07 Final line search alpha, max atom move = 1 1.32219e-07 Iterations, force evaluations = 293 585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.455 | 1.455 | 1.455 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012114 | 0.012114 | 0.012114 | 0.0 | 0.81 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.02 Other | | 0.03398 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8245 -19.311044 -19.311044 0.21232289 -2.1123161 2.1859103 0.56337457 -19.311044 0 8300 -19.311045 -19.311045 -0.047696092 -0.043818334 -0.10113568 0.0018657381 -19.311045 0 8400 -19.311045 -19.311045 -0.0066136331 -0.00020916441 -0.0045770382 -0.015054697 -19.311045 0 8500 -19.311045 -19.311045 -0.00091058226 -0.0016331938 -0.0011838066 8.5253652e-05 -19.311045 0 8600 -19.311045 -19.311045 0.0051926381 0.0057871028 0.0048857133 0.0049050983 -19.311045 0 8700 -19.311045 -19.311045 -0.00014493787 -0.00028030783 -0.00074946827 0.0005949625 -19.311045 0 8800 -19.311045 -19.311045 2.6909279e-06 1.1784926e-06 4.1983246e-06 2.6959666e-06 -19.311045 0 8804 -19.311045 -19.311045 -4.7628695e-07 -9.7365271e-06 6.3433575e-06 1.9643087e-06 -19.311045 0 Loop time of 2.87909 on 1 procs for 559 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3110443198 -19.3110449608 -19.3110449608 Force two-norm initial, final = 0.0129859 4.95619e-08 Force max component initial, final = 0.00917588 4.08735e-08 Final line search alpha, max atom move = 1 4.08735e-08 Iterations, force evaluations = 559 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.79 | 2.79 | 2.79 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023123 | 0.023123 | 0.023123 | 0.0 | 0.80 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.00 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.02 Other | | 0.06536 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8804 -19.31075 -19.31075 0.3443785 -2.0831775 2.203529 0.91278405 -19.31075 0 8900 -19.310751 -19.310751 0.002847586 -0.005300546 0.002733134 0.01111017 -19.310751 0 9000 -19.310751 -19.310751 0.00464325 -0.0053513477 0.012659857 0.0066212411 -19.310751 0 9100 -19.310751 -19.310751 0.004664976 0.00063361414 0.0053548384 0.0080064755 -19.310751 0 9152 -19.310751 -19.310751 0.0013340383 0.0010358466 0.00099039242 0.0019758759 -19.310751 0 Loop time of 1.79977 on 1 procs for 348 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3107504019 -19.3107514188 -19.3107514188 Force two-norm initial, final = 0.0133152 1.0461e-05 Force max component initial, final = 0.00924989 8.29423e-06 Final line search alpha, max atom move = 1 8.29423e-06 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7441 | 1.7441 | 1.7441 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014393 | 0.014393 | 0.014393 | 0.0 | 0.80 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.02 Other | | 0.04098 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9152 -19.310351 -19.310351 0.46970897 -2.0491944 2.2162485 1.2420728 -19.310351 0 9200 -19.310353 -19.310353 0.013129819 -0.00059214073 0.015767748 0.024213848 -19.310353 0 9300 -19.310353 -19.310353 0.010609051 0.013119677 0.011648192 0.0070592825 -19.310353 0 9400 -19.310353 -19.310353 7.9929227e-05 -7.5741249e-05 0.001713825 -0.0013982961 -19.310353 0 9485 -19.310353 -19.310353 9.2829887e-05 0.00019120906 0.00043027416 -0.00034299355 -19.310353 0 Loop time of 1.71535 on 1 procs for 333 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3103511258 -19.3103526526 -19.3103526526 Force two-norm initial, final = 0.0137408 3.95085e-06 Force max component initial, final = 0.00930337 1.80615e-06 Final line search alpha, max atom move = 1 1.80615e-06 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6607 | 1.6607 | 1.6607 | 0.0 | 96.82 Neigh | 0.0015819 | 0.0015819 | 0.0015819 | 0.0 | 0.09 Comm | 0.013915 | 0.013915 | 0.013915 | 0.0 | 0.81 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.02 Other | | 0.03876 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9485 -19.309854 -19.309854 0.58396922 -2.0137815 2.2216428 1.5440463 -19.309854 0 9500 -19.309856 -19.309856 -0.049602686 -0.052351599 -0.049322404 -0.047134054 -19.309856 0 9600 -19.309856 -19.309856 0.00069631778 -0.0012333494 0.0035782321 -0.00025592934 -19.309856 0 9700 -19.309856 -19.309856 4.4899997e-05 -0.0065648514 0.0079855736 -0.0012860222 -19.309856 0 9800 -19.309856 -19.309856 -4.0952008e-06 -1.8894449e-05 1.8637334e-05 -1.2028488e-05 -19.309856 0 9845 -19.309856 -19.309856 1.0343745e-07 -2.6541463e-06 3.784682e-06 -8.2022331e-07 -19.309856 0 Loop time of 1.84402 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3098540976 -19.3098562367 -19.3098562367 Force two-norm initial, final = 0.0142168 2.56242e-08 Force max component initial, final = 0.00932613 1.58871e-08 Final line search alpha, max atom move = 0.5 7.94357e-09 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7855 | 1.7855 | 1.7855 | 0.0 | 96.83 Neigh | 0.00156 | 0.00156 | 0.00156 | 0.0 | 0.08 Comm | 0.014797 | 0.014797 | 0.014797 | 0.0 | 0.80 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.02 Other | | 0.04181 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43452 ave 43452 max 43452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43452 Ave neighs/atom = 374.586 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9845 -19.309267 -19.309267 0.6905902 -1.974799 2.2215203 1.8250493 -19.309267 0 9900 -19.30927 -19.30927 0.018387454 0.010744523 0.03861096 0.0058068808 -19.30927 0 10000 -19.30927 -19.30927 0.0019179741 0.0054482965 -0.0033915781 0.003697204 -19.30927 0 10100 -19.30927 -19.30927 0.011973916 0.016583056 0.0097759519 0.0095627398 -19.30927 0 10200 -19.30927 -19.30927 0.0022614071 0.0022843259 0.0023636396 0.0021362558 -19.30927 0 10300 -19.30927 -19.30927 -0.00036563117 -5.325745e-05 -0.00013453753 -0.00090909854 -19.30927 0 10400 -19.30927 -19.30927 -0.00021484508 -0.00018277716 -0.00018670952 -0.00027504856 -19.30927 0 10500 -19.30927 -19.30927 -1.7826039e-05 -2.3423878e-05 -2.1633966e-05 -8.4202741e-06 -19.30927 0 10600 -19.30927 -19.30927 -9.7623898e-07 -1.2962601e-06 -1.2247454e-06 -4.0771149e-07 -19.30927 0 10700 -19.30927 -19.30927 8.5629268e-07 2.9856705e-06 2.5227427e-06 -2.9395352e-06 -19.30927 0 10800 -19.30927 -19.30927 2.1091278e-08 1.0751264e-08 1.2973234e-08 3.9549336e-08 -19.30927 0 10846 -19.30927 -19.30927 -1.7217813e-09 3.035554e-10 3.2486825e-12 -5.4721481e-09 -19.30927 0 Loop time of 5.14273 on 1 procs for 1001 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3092671403 -19.309269959 -19.309269959 Force two-norm initial, final = 0.0147213 2.57533e-11 Force max component initial, final = 0.00932576 2.29715e-11 Final line search alpha, max atom move = 1 2.29715e-11 Iterations, force evaluations = 1001 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9822 | 4.9822 | 4.9822 | 0.0 | 96.88 Neigh | 0.0015743 | 0.0015743 | 0.0015743 | 0.0 | 0.03 Comm | 0.041282 | 0.041282 | 0.041282 | 0.0 | 0.80 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.02 Other | | 0.1166 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43452 ave 43452 max 43452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43452 Ave neighs/atom = 374.586 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10846 -19.308598 -19.308598 0.78834055 -1.9330982 2.2163596 2.0817602 -19.308598 0 10900 -19.308602 -19.308602 -0.006419007 -0.0052862689 0.0022876185 -0.016258371 -19.308602 0 11000 -19.308602 -19.308602 0.00053500004 0.0036012841 -0.001252165 -0.00074411893 -19.308602 0 11100 -19.308602 -19.308602 -0.0049396479 -0.0042411515 -0.0063360584 -0.0042417339 -19.308602 0 11200 -19.308602 -19.308602 -9.1717413e-06 -1.2335145e-05 -6.5871938e-06 -8.5928848e-06 -19.308602 0 11239 -19.308602 -19.308602 0.00021125369 9.3610473e-05 0.00023894582 0.00030120478 -19.308602 0 Loop time of 2.02417 on 1 procs for 393 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3085981836 -19.3086017184 -19.3086017184 Force two-norm initial, final = 0.0152256 1.69563e-06 Force max component initial, final = 0.00930427 1.26445e-06 Final line search alpha, max atom move = 1 1.26445e-06 Iterations, force evaluations = 393 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9595 | 1.9595 | 1.9595 | 0.0 | 96.81 Neigh | 0.001641 | 0.001641 | 0.001641 | 0.0 | 0.08 Comm | 0.016275 | 0.016275 | 0.016275 | 0.0 | 0.80 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.02 Other | | 0.04635 | | | 2.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43452 ave 43452 max 43452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43452 Ave neighs/atom = 374.586 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11239 -19.307855 -19.307855 0.8772707 -1.8891634 2.206212 2.3147635 -19.307855 0 11300 -19.307859 -19.307859 -0.08433239 -0.13352208 -0.022472233 -0.097002858 -19.307859 0 11400 -19.307859 -19.307859 -0.026849679 0.039391194 -0.060038273 -0.059901958 -19.307859 0 11500 -19.307859 -19.307859 0.011419636 0.0061053413 0.014326571 0.013826996 -19.307859 0 11600 -19.307859 -19.307859 0.015673647 0.0091351348 0.014133562 0.023752243 -19.307859 0 11700 -19.307859 -19.307859 0.00097009789 0.00079843572 -0.00026660713 0.0023784651 -19.307859 0 11775 -19.307859 -19.307859 -9.0575787e-05 0.00016619655 -0.00022253069 -0.00021539322 -19.307859 0 Loop time of 2.77373 on 1 procs for 536 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3078551709 -19.3078594315 -19.3078594315 Force two-norm initial, final = 0.0157112 1.52234e-06 Force max component initial, final = 0.00971757 9.34191e-07 Final line search alpha, max atom move = 1 9.34191e-07 Iterations, force evaluations = 536 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6864 | 2.6864 | 2.6864 | 0.0 | 96.85 Neigh | 0.0015621 | 0.0015621 | 0.0015621 | 0.0 | 0.06 Comm | 0.022296 | 0.022296 | 0.022296 | 0.0 | 0.80 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.02 Other | | 0.0629 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43452 ave 43452 max 43452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43452 Ave neighs/atom = 374.586 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11775 -19.307046 -19.307046 0.95668275 -1.8434586 2.1903935 2.5231134 -19.307046 0 11800 -19.307051 -19.307051 -0.008742883 -0.0061787708 -0.0093495999 -0.010700278 -19.307051 0 11900 -19.307051 -19.307051 0.001077206 0.016761903 0.00081605967 -0.014346345 -19.307051 0 12000 -19.307051 -19.307051 -0.00062511357 -0.0010422542 0.005664915 -0.0064980015 -19.307051 0 12100 -19.307051 -19.307051 -0.0012777544 -0.0017062132 0.0010996158 -0.0032266657 -19.307051 0 12126 -19.307051 -19.307051 -0.00090362476 -0.00050299343 -0.0015527411 -0.00065513973 -19.307051 0 Loop time of 1.81309 on 1 procs for 351 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3070459777 -19.307050949 -19.307050949 Force two-norm initial, final = 0.016158 8.06578e-06 Force max component initial, final = 0.0105925 6.51864e-06 Final line search alpha, max atom move = 1 6.51864e-06 Iterations, force evaluations = 351 701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7555 | 1.7555 | 1.7555 | 0.0 | 96.83 Neigh | 0.0015509 | 0.0015509 | 0.0015509 | 0.0 | 0.09 Comm | 0.014611 | 0.014611 | 0.014611 | 0.0 | 0.81 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.02 Other | | 0.04103 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43452 ave 43452 max 43452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43452 Ave neighs/atom = 374.586 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12126 -19.306178 -19.306178 1.0266853 -1.7970218 2.1690084 2.7080691 -19.306178 0 12200 -19.306184 -19.306184 0.030225661 0.027519477 0.015017217 0.048140287 -19.306184 0 12300 -19.306184 -19.306184 0.024596509 0.03679809 0.045080885 -0.0080894473 -19.306184 0 12400 -19.306184 -19.306184 0.02341523 0.042395419 0.0078223416 0.020027928 -19.306184 0 12500 -19.306184 -19.306184 0.016569926 0.014166477 0.0097230126 0.025820289 -19.306184 0 12600 -19.306184 -19.306184 0.0091607816 0.013173881 0.011242482 0.0030659827 -19.306184 0 12700 -19.306184 -19.306184 0.0013061972 0.0059073149 0.0029225748 -0.0049112981 -19.306184 0 12793 -19.306184 -19.306184 0.0013795303 0.001986238 0.0031840396 -0.0010316866 -19.306184 0 Loop time of 3.44411 on 1 procs for 667 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3061783423 -19.306183987 -19.306183987 Force two-norm initial, final = 0.0165587 1.69183e-05 Force max component initial, final = 0.0113693 1.33675e-05 Final line search alpha, max atom move = 1 1.33675e-05 Iterations, force evaluations = 667 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.336 | 3.336 | 3.336 | 0.0 | 96.86 Neigh | 0.001564 | 0.001564 | 0.001564 | 0.0 | 0.05 Comm | 0.027604 | 0.027604 | 0.027604 | 0.0 | 0.80 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.02 Other | | 0.07829 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43452 ave 43452 max 43452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43452 Ave neighs/atom = 374.586 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12793 -19.30526 -19.30526 1.1658302 -1.5709524 2.1869778 2.881465 -19.30526 0 12800 -19.305265 -19.305265 -0.046132286 0.018268198 -0.060235669 -0.096429386 -19.305265 0 12900 -19.305266 -19.305266 -0.069680174 -0.10444279 0.0041706018 -0.10876833 -19.305266 0 13000 -19.305266 -19.305266 -0.0061603585 -0.031409309 0.0039283792 0.0089998542 -19.305266 0 13100 -19.305266 -19.305266 0.0073056381 -4.654517e-05 -0.0047397298 0.026703189 -19.305266 0 13200 -19.305267 -19.305267 0.0028591684 -0.003212828 0.002383308 0.009407025 -19.305267 0 13300 -19.305267 -19.305267 -2.1723642e-06 -6.5517718e-06 -1.8909929e-06 1.925672e-06 -19.305267 0 13335 -19.305267 -19.305267 -2.5746068e-09 5.5425433e-07 1.1951249e-07 -6.8149064e-07 -19.305267 0 Loop time of 2.79014 on 1 procs for 542 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3052602275 -19.3052665218 -19.3052665218 Force two-norm initial, final = 0.0167305 1.21723e-08 Force max component initial, final = 0.0120976 2.86116e-09 Final line search alpha, max atom move = 0.5 1.43058e-09 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7024 | 2.7024 | 2.7024 | 0.0 | 96.85 Neigh | 0.0015581 | 0.0015581 | 0.0015581 | 0.0 | 0.06 Comm | 0.022453 | 0.022453 | 0.022453 | 0.0 | 0.80 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.02 Other | | 0.06317 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43452 ave 43452 max 43452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43452 Ave neighs/atom = 374.586 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13335 -19.304299 -19.304299 1.1427079 -1.7003339 2.1171266 3.0113311 -19.304299 0 13400 -19.304306 -19.304306 0.16317015 0.10419153 0.11345449 0.27186443 -19.304306 0 13500 -19.304306 -19.304306 0.0072463517 0.00964119 0.0057355388 0.0063623265 -19.304306 0 13600 -19.304306 -19.304306 0.00020741335 0.0078439426 -0.013994221 0.0067725188 -19.304306 0 13700 -19.304306 -19.304306 -0.00017824755 0.001182802 -0.0014685 -0.00024904464 -19.304306 0 13706 -19.304306 -19.304306 0.00013069083 7.7132835e-05 0.00018000577 0.00013493388 -19.304306 0 Loop time of 1.91722 on 1 procs for 371 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3042993899 -19.3043062362 -19.3043062362 Force two-norm initial, final = 0.0172074 2.65933e-06 Force max component initial, final = 0.0126432 7.55763e-07 Final line search alpha, max atom move = 1 7.55763e-07 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.856 | 1.856 | 1.856 | 0.0 | 96.81 Neigh | 0.00158 | 0.00158 | 0.00158 | 0.0 | 0.08 Comm | 0.015507 | 0.015507 | 0.015507 | 0.0 | 0.81 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.02 Other | | 0.04375 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43452 ave 43452 max 43452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43452 Ave neighs/atom = 374.586 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13706 -19.303305 -19.303305 1.4119252 -1.2936467 2.0975757 3.4318466 -19.303305 0 13800 -19.303312 -19.303312 0.1813693 0.17824611 0.084217347 0.28164442 -19.303312 0 13900 -19.303312 -19.303312 -0.062378811 -0.083230779 -0.081338335 -0.022567318 -19.303312 0 14000 -19.303312 -19.303312 0.0056711048 -0.0025256453 0.010814758 0.0087242021 -19.303312 0 14100 -19.303312 -19.303312 0.0058047423 0.0071532938 0.0065897739 0.0036711592 -19.303312 0 14200 -19.303312 -19.303312 0.0014890045 0.0012276212 0.0014714875 0.0017679049 -19.303312 0 14282 -19.303312 -19.303312 0.00017666078 -0.00011338346 0.00044295369 0.00020041211 -19.303312 0 Loop time of 2.97384 on 1 procs for 576 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3033045389 -19.3033123321 -19.3033123321 Force two-norm initial, final = 0.0179331 2.22231e-06 Force max component initial, final = 0.0144092 1.85984e-06 Final line search alpha, max atom move = 1 1.85984e-06 Iterations, force evaluations = 576 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8798 | 2.8798 | 2.8798 | 0.0 | 96.84 Neigh | 0.0031772 | 0.0031772 | 0.0031772 | 0.0 | 0.11 Comm | 0.023747 | 0.023747 | 0.023747 | 0.0 | 0.80 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.02 Other | | 0.06653 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43452 ave 43452 max 43452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43452 Ave neighs/atom = 374.586 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14282 -19.302281 -19.302281 1.2239796 -1.6012723 2.0484677 3.2247433 -19.302281 0 14300 -19.302288 -19.302288 0.52211014 0.53948727 1.405274 -0.37843085 -19.302288 0 14400 -19.302289 -19.302289 0.031628608 0.0095204405 0.11071712 -0.02535174 -19.302289 0 14500 -19.302289 -19.302289 -0.015584184 -0.020668408 -0.0012325983 -0.024851546 -19.302289 0 14600 -19.302289 -19.302289 -0.0082371167 -0.0062843411 -0.046173993 0.027746984 -19.302289 0 14700 -19.302289 -19.302289 0.0018151514 0.0027108172 0.00050693333 0.0022277037 -19.302289 0 14800 -19.302289 -19.302289 0.0014892937 0.0020162505 0.0011343035 0.0013173272 -19.302289 0 14900 -19.302289 -19.302289 0.00013445702 -0.0001419869 0.00047736226 6.7995691e-05 -19.302289 0 15000 -19.302289 -19.302289 0.00023360455 0.0003447006 0.00014105176 0.00021506129 -19.302289 0 15100 -19.302289 -19.302289 -1.7901451e-07 -3.6571575e-06 3.4698025e-06 -3.4968848e-07 -19.302289 0 15121 -19.302289 -19.302289 5.0853248e-06 1.5946103e-05 -1.792239e-06 1.1021104e-06 -19.302289 0 Loop time of 4.32065 on 1 procs for 839 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3022811835 -19.302288934 -19.302288934 Force two-norm initial, final = 0.0175979 1.16553e-07 Force max component initial, final = 0.0135401 6.69595e-08 Final line search alpha, max atom move = 0.5 3.34798e-08 Iterations, force evaluations = 839 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.184 | 4.184 | 4.184 | 0.0 | 96.84 Neigh | 0.0047729 | 0.0047729 | 0.0047729 | 0.0 | 0.11 Comm | 0.034432 | 0.034432 | 0.034432 | 0.0 | 0.80 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.02 Other | | 0.09648 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15121 -19.301234 -19.301234 1.2539628 -1.5506383 2.0091949 3.3033317 -19.301234 0 15200 -19.301241 -19.301241 -0.17797015 -0.37834113 0.072110774 -0.2276801 -19.301241 0 15300 -19.301242 -19.301242 0.023208446 0.062576101 0.10966596 -0.10261672 -19.301242 0 15400 -19.301242 -19.301242 0.013789622 0.023510208 -0.006581637 0.024440296 -19.301242 0 15500 -19.301242 -19.301242 0.004538593 0.0085222119 0.0042422004 0.00085136674 -19.301242 0 15600 -19.301242 -19.301242 0.0021493652 0.0018681428 0.0022050025 0.0023749503 -19.301242 0 15700 -19.301242 -19.301242 0.0068115673 0.0070676109 0.0041283471 0.0092387439 -19.301242 0 15800 -19.301242 -19.301242 0.00081907664 0.00038042995 0.00095822281 0.0011185771 -19.301242 0 15900 -19.301242 -19.301242 -0.00029227518 -0.00034505077 -4.2031215e-05 -0.00048974356 -19.301242 0 16000 -19.301242 -19.301242 -1.3361372e-06 -3.2404701e-05 -2.7503661e-06 3.1146656e-05 -19.301242 0 16100 -19.301242 -19.301242 3.2960844e-06 7.9691326e-06 1.5535811e-06 3.6553956e-07 -19.301242 0 16198 -19.301242 -19.301242 -6.4791962e-10 -2.9633294e-08 3.2255435e-08 -4.5658992e-09 -19.301242 0 Loop time of 5.53885 on 1 procs for 1077 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3012337079 -19.3012417956 -19.3012417956 Force two-norm initial, final = 0.017705 1.21541e-09 Force max component initial, final = 0.0138706 3.12816e-10 Final line search alpha, max atom move = 0.5 1.56408e-10 Iterations, force evaluations = 1077 2149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3647 | 5.3647 | 5.3647 | 0.0 | 96.86 Neigh | 0.0048401 | 0.0048401 | 0.0048401 | 0.0 | 0.09 Comm | 0.044228 | 0.044228 | 0.044228 | 0.0 | 0.80 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.02 Other | | 0.1239 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16198 -19.30017 -19.30017 1.4262878 -1.3511477 2.1764069 3.4536042 -19.30017 0 16200 -19.30017 -19.30017 -0.14863489 0.14248409 -0.048894922 -0.53949383 -19.30017 0 16300 -19.300178 -19.300178 -0.0016117045 -0.25984714 0.013367301 0.24164472 -19.300178 0 16400 -19.300178 -19.300178 -0.022473915 -0.071048129 -0.016205003 0.019831386 -19.300178 0 16500 -19.300178 -19.300178 0.011140782 -0.00034940144 0.01811955 0.015652197 -19.300178 0 16600 -19.300178 -19.300178 -0.0052049992 -0.0041678089 -0.0034950799 -0.0079521086 -19.300178 0 16700 -19.300178 -19.300178 -0.0012158425 -0.0017669229 -0.0026002771 0.00071967254 -19.300178 0 16800 -19.300178 -19.300178 0.00032735244 0.00015774933 0.00015298711 0.00067132088 -19.300178 0 16851 -19.300178 -19.300178 -1.2081826e-05 7.1286286e-05 8.6757326e-05 -0.00019428909 -19.300178 0 Loop time of 3.35477 on 1 procs for 653 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3001698453 -19.3001784163 -19.3001784163 Force two-norm initial, final = 0.0182727 1.02521e-06 Force max component initial, final = 0.0145021 8.15837e-07 Final line search alpha, max atom move = 1 8.15837e-07 Iterations, force evaluations = 653 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2507 | 3.2507 | 3.2507 | 0.0 | 96.90 Neigh | 0.001586 | 0.001586 | 0.001586 | 0.0 | 0.05 Comm | 0.026652 | 0.026652 | 0.026652 | 0.0 | 0.79 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.02 Other | | 0.07513 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16851 -19.299095 -19.299095 1.5168113 -1.2812014 2.1227205 3.7089148 -19.299095 0 16900 -19.299104 -19.299104 -0.30038616 -0.43400867 -0.16149289 -0.30565692 -19.299104 0 17000 -19.299104 -19.299104 -0.036182417 0.0049083144 -0.11221013 -0.0012454328 -19.299104 0 17100 -19.299104 -19.299104 0.00021297113 0.0062119197 -0.013884279 0.0083112726 -19.299104 0 17200 -19.299104 -19.299104 0.001264808 -0.00023665792 -0.0029400288 0.0069711108 -19.299104 0 17300 -19.299104 -19.299104 -0.0027648273 -0.0028980186 -0.0027334515 -0.0026630118 -19.299104 0 17400 -19.299104 -19.299104 -0.0051278236 -0.0067357716 -0.0059869559 -0.0026607433 -19.299104 0 17500 -19.299104 -19.299104 -0.00059114639 -0.0008215254 -0.00085010252 -0.00010181123 -19.299104 0 17600 -19.299104 -19.299104 -0.00021012738 -0.00050960741 -0.00040395412 0.00028317939 -19.299104 0 17700 -19.299104 -19.299104 -2.9894118e-06 -8.408945e-05 -1.8457621e-05 9.3578835e-05 -19.299104 0 17800 -19.299104 -19.299104 -7.0573436e-07 -1.9288268e-06 -6.4394092e-06 6.251033e-06 -19.299104 0 17900 -19.299104 -19.299104 1.5714778e-07 -1.2710421e-07 -2.6042657e-07 8.5897411e-07 -19.299104 0 17908 -19.299104 -19.299104 6.5981547e-10 3.0883333e-10 1.3519305e-09 3.1868258e-10 -19.299104 0 Loop time of 5.42096 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2990953976 -19.2991044462 -19.2991044462 Force two-norm initial, final = 0.0189494 3.95263e-10 Force max component initial, final = 0.0155748 1.08618e-10 Final line search alpha, max atom move = 0.5 5.43092e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2538 | 5.2538 | 5.2538 | 0.0 | 96.92 Neigh | 0.0015681 | 0.0015681 | 0.0015681 | 0.0 | 0.03 Comm | 0.043056 | 0.043056 | 0.043056 | 0.0 | 0.79 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.02 Other | | 0.1214 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17908 -19.298017 -19.298017 1.3006613 -1.3983417 1.8726043 3.4277214 -19.298017 0 18000 -19.298025 -19.298025 -0.019350104 -0.034301963 0.096417555 -0.1201659 -19.298025 0 18100 -19.298025 -19.298025 0.056419666 -0.027006597 0.087929362 0.10833623 -19.298025 0 18200 -19.298025 -19.298025 0.052645432 0.052984736 0.016658652 0.088292907 -19.298025 0 18300 -19.298025 -19.298025 -0.016106935 -0.017076663 -0.020970204 -0.010273939 -19.298025 0 18400 -19.298025 -19.298025 -0.014272267 -0.01135035 -0.0077816618 -0.02368479 -19.298025 0 18500 -19.298025 -19.298025 -0.0054985613 -0.003646166 0.0015129308 -0.014362449 -19.298025 0 18600 -19.298025 -19.298025 -0.017642312 -0.015808811 -0.018823012 -0.018295114 -19.298025 0 18649 -19.298025 -19.298025 0.00021862346 0.00022193799 0.00016777874 0.00026615366 -19.298025 0 Loop time of 3.80997 on 1 procs for 741 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2980165817 -19.2980251822 -19.2980251822 Force two-norm initial, final = 0.0176512 2.36637e-06 Force max component initial, final = 0.0143945 1.11769e-06 Final line search alpha, max atom move = 1 1.11769e-06 Iterations, force evaluations = 741 1481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6887 | 3.6887 | 3.6887 | 0.0 | 96.82 Neigh | 0.0047319 | 0.0047319 | 0.0047319 | 0.0 | 0.12 Comm | 0.030278 | 0.030278 | 0.030278 | 0.0 | 0.79 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.02 Other | | 0.08551 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18649 -19.296937 -19.296937 1.603888 -1.1869013 1.8409852 4.1575799 -19.296937 0 18700 -19.296947 -19.296947 -0.37788319 -0.59176071 -0.36151073 -0.18037811 -19.296947 0 18800 -19.296947 -19.296947 -0.00095404961 -0.0050800774 0.0031182963 -0.00090036773 -19.296947 0 18900 -19.296947 -19.296947 0.00040356856 -0.007760223 8.5528003e-05 0.0088854007 -19.296947 0 19000 -19.296947 -19.296947 -4.677529e-05 -9.0356978e-05 -2.0638751e-05 -2.9330141e-05 -19.296947 0 19004 -19.296947 -19.296947 9.5753132e-08 -3.5633234e-07 -1.6501478e-06 2.2937395e-06 -19.296947 0 Loop time of 1.83176 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2969370955 -19.2969467035 -19.2969467035 Force two-norm initial, final = 0.019944 2.80715e-07 Force max component initial, final = 0.0174602 6.80601e-08 Final line search alpha, max atom move = 0.5 3.40301e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7704 | 1.7704 | 1.7704 | 0.0 | 96.65 Neigh | 0.0047722 | 0.0047722 | 0.0047722 | 0.0 | 0.26 Comm | 0.014785 | 0.014785 | 0.014785 | 0.0 | 0.81 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.02 Other | | 0.04145 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43650 ave 43650 max 43650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43650 Ave neighs/atom = 376.293 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19004 -19.295863 -19.295863 1.3011246 -1.2969318 1.7720413 3.4282644 -19.295863 0 19100 -19.295871 -19.295871 -0.0077681153 0.073780216 -0.053288595 -0.043795967 -19.295871 0 19200 -19.295871 -19.295871 0.05291928 0.10467115 0.053277841 0.00080885071 -19.295871 0 19300 -19.295871 -19.295871 0.040455813 0.037695156 0.057649676 0.026022606 -19.295871 0 19400 -19.295871 -19.295871 0.0027237289 -0.00083515723 0.0061862569 0.0028200869 -19.295871 0 19500 -19.295871 -19.295871 0.00015337872 0.0016856745 -0.00078766168 -0.0004378767 -19.295871 0 19600 -19.295871 -19.295871 -0.00060731537 -0.00025686542 -0.0029234294 0.0013583487 -19.295871 0 19664 -19.295871 -19.295871 0.0020348643 0.0017476599 0.0021845669 0.0021723662 -19.295871 0 Loop time of 3.41995 on 1 procs for 660 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2958628722 -19.2958714312 -19.2958714312 Force two-norm initial, final = 0.0173313 1.50662e-05 Force max component initial, final = 0.014398 9.17489e-06 Final line search alpha, max atom move = 1 9.17489e-06 Iterations, force evaluations = 660 1319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.311 | 3.311 | 3.311 | 0.0 | 96.81 Neigh | 0.0047154 | 0.0047154 | 0.0047154 | 0.0 | 0.14 Comm | 0.027237 | 0.027237 | 0.027237 | 0.0 | 0.80 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.00 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.02 Other | | 0.0763 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43650 ave 43650 max 43650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43650 Ave neighs/atom = 376.293 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19664 -19.294794 -19.294794 1.2965944 -1.2458343 1.7223647 3.4132527 -19.294794 0 19700 -19.294802 -19.294802 0.52751066 0.35083703 1.111819 0.11987601 -19.294802 0 19800 -19.294803 -19.294803 0.011069227 0.048559327 0.0047432693 -0.020094914 -19.294803 0 19900 -19.294803 -19.294803 0.03878172 0.029585377 0.04225749 0.044502292 -19.294803 0 20000 -19.294803 -19.294803 0.0042346692 0.0056979031 -0.0032952001 0.010301305 -19.294803 0 20100 -19.294803 -19.294803 0.00060234427 0.00081422238 0.00030418355 0.00068862688 -19.294803 0 20200 -19.294803 -19.294803 5.3080217e-05 4.5434276e-05 1.4893348e-05 9.8913027e-05 -19.294803 0 20300 -19.294803 -19.294803 2.9186915e-06 1.2607539e-06 -6.0496762e-07 8.1002882e-06 -19.294803 0 20400 -19.294803 -19.294803 2.0797114e-06 1.4369312e-07 3.7188582e-06 2.3765828e-06 -19.294803 0 20500 -19.294803 -19.294803 2.0893239e-07 -1.0529689e-07 3.9755082e-07 3.3454325e-07 -19.294803 0 20575 -19.294803 -19.294803 -2.1293102e-09 -2.8198136e-10 -3.163652e-09 -2.9422974e-09 -19.294803 0 Loop time of 4.66894 on 1 procs for 911 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2947944835 -19.29480293 -19.29480293 Force two-norm initial, final = 0.0171211 1.89732e-11 Force max component initial, final = 0.0143355 1.32874e-11 Final line search alpha, max atom move = 1 1.32874e-11 Iterations, force evaluations = 911 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5212 | 4.5212 | 4.5212 | 0.0 | 96.84 Neigh | 0.0046651 | 0.0046651 | 0.0046651 | 0.0 | 0.10 Comm | 0.037438 | 0.037438 | 0.037438 | 0.0 | 0.80 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.02 Other | | 0.1047 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43650 ave 43650 max 43650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43650 Ave neighs/atom = 376.293 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20575 -19.293737 -19.293737 1.2832114 -1.1986742 1.6669373 3.3813709 -19.293737 0 20600 -19.293744 -19.293744 0.03604487 0.71144166 -0.50347924 -0.099827815 -19.293744 0 20700 -19.293745 -19.293745 0.089322867 0.048009887 0.058571667 0.16138705 -19.293745 0 20800 -19.293745 -19.293745 -0.0078231381 -0.016254819 0.0045785517 -0.011793147 -19.293745 0 20900 -19.293745 -19.293745 -0.0052288614 -0.013341661 0.010051448 -0.012396371 -19.293745 0 21000 -19.293745 -19.293745 -0.0068746001 -0.0075783948 -0.0063102984 -0.006735107 -19.293745 0 21100 -19.293745 -19.293745 -2.7123893e-05 -1.0021851e-05 -4.9017882e-06 -6.6448041e-05 -19.293745 0 21200 -19.293745 -19.293745 3.6848076e-05 4.4992341e-05 4.5045005e-05 2.0506882e-05 -19.293745 0 21281 -19.293745 -19.293745 1.6289216e-08 1.8594529e-08 1.4473691e-08 1.5799428e-08 -19.293745 0 Loop time of 3.67032 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2937368218 -19.2937450984 -19.2937450984 Force two-norm initial, final = 0.0168472 2.7118e-09 Force max component initial, final = 0.0142021 6.49299e-10 Final line search alpha, max atom move = 0.5 3.24649e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5535 | 3.5535 | 3.5535 | 0.0 | 96.82 Neigh | 0.0047433 | 0.0047433 | 0.0047433 | 0.0 | 0.13 Comm | 0.029158 | 0.029158 | 0.029158 | 0.0 | 0.79 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.02 Other | | 0.0821 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43650 ave 43650 max 43650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43650 Ave neighs/atom = 376.293 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21281 -19.292693 -19.292693 1.2674308 -1.1502443 1.6124973 3.3400394 -19.292693 0 21300 -19.292701 -19.292701 0.28808682 0.045640433 0.39027773 0.4283423 -19.292701 0 21400 -19.292701 -19.292701 -0.18241503 -0.068456768 -0.28793324 -0.1908551 -19.292701 0 21500 -19.292702 -19.292702 0.0015257717 0.0099642835 -0.0010848421 -0.0043021262 -19.292702 0 21600 -19.292702 -19.292702 0.0041891802 0.00091829859 0.0069191942 0.0047300479 -19.292702 0 21700 -19.292702 -19.292702 0.00014767668 0.00021061418 7.9796317e-05 0.00015261955 -19.292702 0 21800 -19.292702 -19.292702 9.5721851e-05 -0.00042203944 0.00049487486 0.00021433014 -19.292702 0 21900 -19.292702 -19.292702 -4.3474061e-06 -1.0238548e-05 -4.0403191e-06 1.2366489e-06 -19.292702 0 22000 -19.292702 -19.292702 -1.493255e-07 -9.3641273e-07 -7.0546618e-07 1.1939024e-06 -19.292702 0 22100 -19.292702 -19.292702 -1.2027516e-08 -3.203103e-08 -1.805936e-08 1.4007844e-08 -19.292702 0 22122 -19.292702 -19.292702 2.534394e-08 2.5801528e-08 2.9149385e-08 2.1080905e-08 -19.292702 0 Loop time of 4.32692 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2926934729 -19.2927015266 -19.2927015266 Force two-norm initial, final = 0.0165404 1.99814e-10 Force max component initial, final = 0.014029 1.22437e-10 Final line search alpha, max atom move = 1 1.22437e-10 Iterations, force evaluations = 841 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1915 | 4.1915 | 4.1915 | 0.0 | 96.87 Neigh | 0.0031359 | 0.0031359 | 0.0031359 | 0.0 | 0.07 Comm | 0.034308 | 0.034308 | 0.034308 | 0.0 | 0.79 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.02 Other | | 0.09707 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43650 ave 43650 max 43650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43650 Ave neighs/atom = 376.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22122 -19.291668 -19.291668 1.397052 -1.0464534 1.8585355 3.3790738 -19.291668 0 22200 -19.291676 -19.291676 0.052961553 0.019607738 0.099332827 0.039944095 -19.291676 0 22300 -19.291676 -19.291676 -0.0032073265 0.023261613 -0.037278021 0.0043944284 -19.291676 0 22400 -19.291676 -19.291676 -0.0089800353 -0.011857627 -0.002907504 -0.012174975 -19.291676 0 22500 -19.291676 -19.291676 0.00021896015 -0.0050635961 0.0070857601 -0.0013652835 -19.291676 0 22600 -19.291676 -19.291676 -0.0012059449 -0.0012196559 -0.0013363147 -0.0010618642 -19.291676 0 22700 -19.291676 -19.291676 -0.0007998609 1.025086e-05 -0.0015215596 -0.00088827396 -19.291676 0 22800 -19.291676 -19.291676 -0.00036841596 -0.00056010496 -0.0001598313 -0.00038531163 -19.291676 0 22831 -19.291676 -19.291676 1.2546937e-06 -3.4985568e-06 7.4018012e-06 -1.391634e-07 -19.291676 0 Loop time of 3.68015 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2916684683 -19.2916764895 -19.2916764895 Force two-norm initial, final = 0.0170038 3.18889e-07 Force max component initial, final = 0.0141934 6.71685e-08 Final line search alpha, max atom move = 0.5 3.35843e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.563 | 3.563 | 3.563 | 0.0 | 96.82 Neigh | 0.0047264 | 0.0047264 | 0.0047264 | 0.0 | 0.13 Comm | 0.029182 | 0.029182 | 0.029182 | 0.0 | 0.79 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.02 Other | | 0.08254 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43938 ave 43938 max 43938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43938 Ave neighs/atom = 378.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22831 -19.290665 -19.290665 1.2231476 -1.0544578 1.4990269 3.2248738 -19.290665 0 22900 -19.290672 -19.290672 -0.023466105 -0.060508212 -0.059446859 0.049556756 -19.290672 0 23000 -19.290672 -19.290672 0.041998793 0.032298357 0.038693716 0.055004307 -19.290672 0 23100 -19.290672 -19.290672 -0.012380412 -0.00096296454 -0.0047514325 -0.031426838 -19.290672 0 23200 -19.290672 -19.290672 0.053662062 0.10664471 0.022046127 0.032295352 -19.290672 0 23300 -19.290672 -19.290672 0.00024254443 0.00082112332 -0.00028318635 0.00018969631 -19.290672 0 23400 -19.290672 -19.290672 7.5488704e-05 0.00015730534 7.537011e-05 -6.2093353e-06 -19.290672 0 23500 -19.290672 -19.290672 5.6853567e-05 8.5340218e-05 4.661949e-05 3.8600994e-05 -19.290672 0 23537 -19.290672 -19.290672 -8.8829558e-09 -3.0781335e-07 -1.8531039e-07 4.6647488e-07 -19.290672 0 Loop time of 3.65221 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2906648537 -19.2906723265 -19.2906723265 Force two-norm initial, final = 0.0158046 2.55194e-08 Force max component initial, final = 0.0135463 6.20191e-09 Final line search alpha, max atom move = 0.5 3.10096e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5377 | 3.5377 | 3.5377 | 0.0 | 96.86 Neigh | 0.0031631 | 0.0031631 | 0.0031631 | 0.0 | 0.09 Comm | 0.029073 | 0.029073 | 0.029073 | 0.0 | 0.80 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.02 Other | | 0.08153 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43938 ave 43938 max 43938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43938 Ave neighs/atom = 378.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23537 -19.289684 -19.289684 1.1960374 -1.0076103 1.4419678 3.1537548 -19.289684 0 23600 -19.289691 -19.289691 0.007494606 -0.010022135 -0.0045806612 0.037086614 -19.289691 0 23700 -19.289691 -19.289691 0.0012297555 0.0054688645 0.0041113494 -0.0058909474 -19.289691 0 23800 -19.289691 -19.289691 0.0056489018 -0.0020715897 -0.0015160691 0.020534364 -19.289691 0 23900 -19.289691 -19.289691 -0.00024134671 -0.00024681079 0.00043160265 -0.00090883198 -19.289691 0 23904 -19.289691 -19.289691 -0.00051042592 -0.0012209142 -0.00059431952 0.00028395591 -19.289691 0 Loop time of 1.91199 on 1 procs for 367 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2896843638 -19.2896914966 -19.2896914966 Force two-norm initial, final = 0.0153887 5.85385e-06 Force max component initial, final = 0.013248 5.12896e-06 Final line search alpha, max atom move = 1 5.12896e-06 Iterations, force evaluations = 367 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8506 | 1.8506 | 1.8506 | 0.0 | 96.79 Neigh | 0.0031738 | 0.0031738 | 0.0031738 | 0.0 | 0.17 Comm | 0.015228 | 0.015228 | 0.015228 | 0.0 | 0.80 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.02 Other | | 0.0426 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44034 ave 44034 max 44034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44034 Ave neighs/atom = 379.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23904 -19.28873 -19.28873 1.3896402 -0.91015493 1.6981188 3.3809567 -19.28873 0 24000 -19.288738 -19.288738 0.01109482 0.019778998 -0.065865192 0.079370653 -19.288738 0 24100 -19.288738 -19.288738 0.013431767 0.017677756 0.016415457 0.0062020893 -19.288738 0 24200 -19.288738 -19.288738 -0.00017772827 -0.0053398152 0.0034081985 0.0013984319 -19.288738 0 24300 -19.288738 -19.288738 -0.0001321666 0.00079690759 5.1482706e-05 -0.0012448901 -19.288738 0 24400 -19.288738 -19.288738 -0.00015825504 0.0010228016 -4.295805e-05 -0.0014546087 -19.288738 0 24500 -19.288738 -19.288738 -2.0638885e-05 -9.5018269e-06 -4.2910126e-05 -9.5047015e-06 -19.288738 0 24600 -19.288738 -19.288738 -3.0921287e-06 -1.4195609e-05 -6.7621711e-06 1.1681394e-05 -19.288738 0 24632 -19.288738 -19.288738 -2.0584871e-06 3.8308758e-06 -5.177843e-06 -4.8284941e-06 -19.288738 0 Loop time of 3.74668 on 1 procs for 728 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2887304718 -19.2887377327 -19.2887377327 Force two-norm initial, final = 0.0165446 4.33459e-08 Force max component initial, final = 0.0142029 2.17519e-08 Final line search alpha, max atom move = 1 2.17519e-08 Iterations, force evaluations = 728 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6292 | 3.6292 | 3.6292 | 0.0 | 96.86 Neigh | 0.003191 | 0.003191 | 0.003191 | 0.0 | 0.09 Comm | 0.029764 | 0.029764 | 0.029764 | 0.0 | 0.79 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.02 Other | | 0.08379 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44034 ave 44034 max 44034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44034 Ave neighs/atom = 379.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24632 -19.287806 -19.287806 1.131412 -0.91468372 1.3243563 2.9845635 -19.287806 0 24700 -19.287812 -19.287812 -0.13494687 -0.017252788 -0.2381252 -0.14946262 -19.287812 0 24800 -19.287813 -19.287813 0.010744611 0.0023151749 0.0068259242 0.023092733 -19.287813 0 24900 -19.287813 -19.287813 0.0024214614 0.0031180174 0.003462046 0.00068432069 -19.287813 0 25000 -19.287813 -19.287813 -8.5388581e-05 0.00024787583 -0.00014290497 -0.0003611366 -19.287813 0 25100 -19.287813 -19.287813 -9.4057254e-05 -0.0002055117 -0.00043352433 0.00035686427 -19.287813 0 25200 -19.287813 -19.287813 2.658725e-06 -7.768413e-05 0.00011060408 -2.4943777e-05 -19.287813 0 25242 -19.287813 -19.287813 1.3303836e-05 -5.3022742e-06 8.3849593e-06 3.6828824e-05 -19.287813 0 Loop time of 3.13943 on 1 procs for 610 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2878062307 -19.2878126002 -19.2878126002 Force two-norm initial, final = 0.0144535 1.62551e-07 Force max component initial, final = 0.0125382 1.54717e-07 Final line search alpha, max atom move = 1 1.54717e-07 Iterations, force evaluations = 610 1219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0406 | 3.0406 | 3.0406 | 0.0 | 96.85 Neigh | 0.003181 | 0.003181 | 0.003181 | 0.0 | 0.10 Comm | 0.024978 | 0.024978 | 0.024978 | 0.0 | 0.80 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.00 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.02 Other | | 0.07001 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44066 ave 44066 max 44066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44066 Ave neighs/atom = 379.879 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25242 -19.286912 -19.286912 1.0955713 -0.86949313 1.2658426 2.8903643 -19.286912 0 25300 -19.286917 -19.286917 0.049761915 0.081600463 0.029036407 0.038648876 -19.286917 0 25400 -19.286918 -19.286918 -0.072277548 0.013914154 -0.06140107 -0.16934573 -19.286918 0 25500 -19.286918 -19.286918 0.0032559843 -0.0074338761 0.00016633192 0.017035497 -19.286918 0 25600 -19.286918 -19.286918 -0.0033882105 -0.010467522 -0.00063719381 0.00094008382 -19.286918 0 25700 -19.286918 -19.286918 0.00010158816 0.00094602383 -0.0004979655 -0.00014329386 -19.286918 0 25800 -19.286918 -19.286918 -0.0027111067 -0.0046163202 -0.0018807864 -0.0016362136 -19.286918 0 25900 -19.286918 -19.286918 0.00016530233 0.00014653776 0.00023387158 0.00011549765 -19.286918 0 25958 -19.286918 -19.286918 -3.9012792e-06 -2.802695e-05 2.3260497e-05 -6.9373847e-06 -19.286918 0 Loop time of 3.70111 on 1 procs for 716 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.286911712 -19.286917676 -19.286917676 Force two-norm initial, final = 0.0139524 2.10525e-07 Force max component initial, final = 0.0121428 1.17751e-07 Final line search alpha, max atom move = 0.5 5.88753e-08 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5849 | 3.5849 | 3.5849 | 0.0 | 96.86 Neigh | 0.0031919 | 0.0031919 | 0.0031919 | 0.0 | 0.09 Comm | 0.029282 | 0.029282 | 0.029282 | 0.0 | 0.79 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.00 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.02 Other | | 0.08291 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44090 ave 44090 max 44090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44090 Ave neighs/atom = 380.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25958 -19.286049 -19.286049 1.0572674 -0.82484237 1.2070159 2.7896287 -19.286049 0 26000 -19.286055 -19.286055 0.00030188238 0.028233198 -0.014199088 -0.013128463 -19.286055 0 26100 -19.286055 -19.286055 0.0012138709 0.0012622419 0.00064706282 0.001732308 -19.286055 0 26200 -19.286055 -19.286055 -0.0001831845 0.0002227354 -4.3189076e-05 -0.00072909984 -19.286055 0 26300 -19.286055 -19.286055 3.8802334e-05 -1.3973172e-05 7.1306454e-05 5.907372e-05 -19.286055 0 26313 -19.286055 -19.286055 -6.7403454e-10 -2.3155011e-07 -1.2378071e-07 3.5330871e-07 -19.286055 0 Loop time of 1.84865 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2860492985 -19.2860548455 -19.2860548455 Force two-norm initial, final = 0.013427 1.55986e-08 Force max component initial, final = 0.01172 3.20319e-09 Final line search alpha, max atom move = 0.5 1.6016e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7891 | 1.7891 | 1.7891 | 0.0 | 96.78 Neigh | 0.0031629 | 0.0031629 | 0.0031629 | 0.0 | 0.17 Comm | 0.014824 | 0.014824 | 0.014824 | 0.0 | 0.80 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.02 Other | | 0.04114 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44090 ave 44090 max 44090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44090 Ave neighs/atom = 380.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26313 -19.285221 -19.285221 1.0167737 -0.78065603 1.1479141 2.6830632 -19.285221 0 26400 -19.285226 -19.285226 -0.045067489 -0.090877465 -0.026122769 -0.018202232 -19.285226 0 26500 -19.285226 -19.285226 -0.00039427218 0.0023183739 -0.0030714814 -0.00042970902 -19.285226 0 26600 -19.285226 -19.285226 0.0028912795 0.0020711885 2.4275783e-05 0.0065783743 -19.285226 0 26700 -19.285226 -19.285226 0.00070501654 0.00064317607 0.00051619245 0.00095568111 -19.285226 0 26721 -19.285226 -19.285226 1.4868609e-05 -7.5119607e-07 7.4012901e-06 3.7955733e-05 -19.285226 0 Loop time of 2.12027 on 1 procs for 408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2852206891 -19.285225814 -19.285225814 Force two-norm initial, final = 0.01288 2.42775e-07 Force max component initial, final = 0.0112726 1.59466e-07 Final line search alpha, max atom move = 1 1.59466e-07 Iterations, force evaluations = 408 815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0527 | 2.0527 | 2.0527 | 0.0 | 96.81 Neigh | 0.0031528 | 0.0031528 | 0.0031528 | 0.0 | 0.15 Comm | 0.016788 | 0.016788 | 0.016788 | 0.0 | 0.79 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.02 Other | | 0.04722 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44442 ave 44442 max 44442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44442 Ave neighs/atom = 383.121 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26721 -19.284427 -19.284427 0.97428137 -0.73699622 1.0886702 2.5711701 -19.284427 0 26800 -19.284432 -19.284432 -0.049356515 -0.10787809 -0.014680264 -0.025511193 -19.284432 0 26900 -19.284432 -19.284432 -0.015395216 -0.029954525 -0.013165091 -0.0030660313 -19.284432 0 27000 -19.284432 -19.284432 -0.0048964117 0.00093305262 -0.0056609643 -0.0099613233 -19.284432 0 27100 -19.284432 -19.284432 0.0015834654 0.0012850061 0.0018313989 0.0016339912 -19.284432 0 27200 -19.284432 -19.284432 -4.0974263e-06 2.058014e-06 2.8530535e-06 -1.7203346e-05 -19.284432 0 27300 -19.284432 -19.284432 8.2825923e-07 1.7867597e-06 1.0466906e-06 -3.4867263e-07 -19.284432 0 27400 -19.284432 -19.284432 -1.1543412e-06 -2.2847132e-06 -1.2055847e-06 2.7274357e-08 -19.284432 0 27427 -19.284432 -19.284432 -8.5593118e-09 -4.4772143e-09 -1.2464682e-08 -8.7360394e-09 -19.284432 0 Loop time of 3.6673 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2844274197 -19.2844321203 -19.2844321203 Force two-norm initial, final = 0.0123133 1.91026e-09 Force max component initial, final = 0.0108028 3.34358e-10 Final line search alpha, max atom move = 0.5 1.67179e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5526 | 3.5526 | 3.5526 | 0.0 | 96.87 Neigh | 0.0031624 | 0.0031624 | 0.0031624 | 0.0 | 0.09 Comm | 0.02899 | 0.02899 | 0.02899 | 0.0 | 0.79 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.02 Other | | 0.08179 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44474 ave 44474 max 44474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44474 Ave neighs/atom = 383.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27427 -19.283671 -19.283671 0.92993775 -0.69381583 1.029295 2.4543341 -19.283671 0 27500 -19.283675 -19.283675 -0.0068534379 -0.0022089548 0.0052048375 -0.023556196 -19.283675 0 27600 -19.283675 -19.283675 -0.0011177757 -0.00021399719 -0.0014124514 -0.0017268785 -19.283675 0 27700 -19.283675 -19.283675 -3.0001012e-05 -5.4525014e-05 -2.6055511e-05 -9.4225095e-06 -19.283675 0 27800 -19.283675 -19.283675 -3.1168827e-07 -1.9125083e-07 -2.787243e-07 -4.6508968e-07 -19.283675 0 27900 -19.283675 -19.283675 2.4237202e-07 4.7526157e-07 1.8266527e-07 6.9189224e-08 -19.283675 0 28000 -19.283675 -19.283675 -1.0087878e-09 -8.9896122e-09 -6.4586784e-09 1.2421927e-08 -19.283675 0 28075 -19.283675 -19.283675 -2.0945932e-11 1.5522754e-10 6.5878591e-11 -2.8394392e-10 -19.283675 0 Loop time of 3.36018 on 1 procs for 648 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2836708723 -19.2836751509 -19.2836751509 Force two-norm initial, final = 0.0117283 1.55806e-12 Force max component initial, final = 0.0103122 1.19303e-12 Final line search alpha, max atom move = 1 1.19303e-12 Iterations, force evaluations = 648 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2551 | 3.2551 | 3.2551 | 0.0 | 96.87 Neigh | 0.003197 | 0.003197 | 0.003197 | 0.0 | 0.10 Comm | 0.026669 | 0.026669 | 0.026669 | 0.0 | 0.79 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.02 Other | | 0.07449 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44522 ave 44522 max 44522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44522 Ave neighs/atom = 383.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28075 -19.282952 -19.282952 0.88396194 -0.6510975 0.96985932 2.333124 -19.282952 0 28100 -19.282956 -19.282956 0.027701357 0.079386418 0.023490667 -0.019773013 -19.282956 0 28200 -19.282956 -19.282956 0.0023047071 0.0021013379 0.00075988433 0.004052899 -19.282956 0 28300 -19.282956 -19.282956 0.0011247556 0.0009012547 0.0007945517 0.0016784603 -19.282956 0 28400 -19.282956 -19.282956 0.00070372056 0.00075413342 -0.00043270211 0.0017897304 -19.282956 0 28500 -19.282956 -19.282956 -3.1902319e-06 1.531958e-05 -1.1619421e-05 -1.3270855e-05 -19.282956 0 28600 -19.282956 -19.282956 -6.2287176e-07 -2.3012088e-06 1.284892e-06 -8.5229846e-07 -19.282956 0 28663 -19.282956 -19.282956 -1.2618148e-09 -1.9650376e-09 -2.4990431e-09 6.7863622e-10 -19.282956 0 Loop time of 3.04763 on 1 procs for 588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2829522886 -19.2829561514 -19.2829561514 Force two-norm initial, final = 0.0111271 2.02244e-11 Force max component initial, final = 0.00980322 1.05006e-11 Final line search alpha, max atom move = 1 1.05006e-11 Iterations, force evaluations = 588 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9508 | 2.9508 | 2.9508 | 0.0 | 96.82 Neigh | 0.0031881 | 0.0031881 | 0.0031881 | 0.0 | 0.10 Comm | 0.024421 | 0.024421 | 0.024421 | 0.0 | 0.80 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.02 Other | | 0.06859 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44522 ave 44522 max 44522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44522 Ave neighs/atom = 383.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28663 -19.282273 -19.282273 0.83650015 -0.60881937 0.91039593 2.2079239 -19.282273 0 28700 -19.282276 -19.282276 -0.17233684 -0.087001419 -0.36642474 -0.063584364 -19.282276 0 28800 -19.282276 -19.282276 -0.030194881 -0.034046182 0.0029528391 -0.0594913 -19.282276 0 28900 -19.282276 -19.282276 -0.0050402388 -0.0040643186 0.00054628853 -0.011602686 -19.282276 0 29000 -19.282276 -19.282276 -0.0003145143 -0.0011727924 -0.00095168339 0.0011809329 -19.282276 0 29100 -19.282276 -19.282276 2.7366582e-05 -0.00034681362 0.00015703616 0.00027187721 -19.282276 0 29200 -19.282276 -19.282276 -7.1937527e-05 0.00034145456 -0.00016685177 -0.00039041537 -19.282276 0 29300 -19.282276 -19.282276 -0.00023543568 -0.00037469378 -9.1325837e-05 -0.00024028741 -19.282276 0 29369 -19.282276 -19.282276 -1.3922912e-07 -9.3998893e-07 9.985939e-07 -4.7629234e-07 -19.282276 0 Loop time of 3.68652 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2822727826 -19.2822762391 -19.2822762391 Force two-norm initial, final = 0.0105111 1.98652e-07 Force max component initial, final = 0.0092774 4.5378e-08 Final line search alpha, max atom move = 0.5 2.2689e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5706 | 3.5706 | 3.5706 | 0.0 | 96.85 Neigh | 0.0032129 | 0.0032129 | 0.0032129 | 0.0 | 0.09 Comm | 0.029502 | 0.029502 | 0.029502 | 0.0 | 0.80 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.02 Other | | 0.08247 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44522 ave 44522 max 44522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44522 Ave neighs/atom = 383.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29369 -19.281633 -19.281633 0.78770081 -0.56695961 0.85093868 2.0791234 -19.281633 0 29400 -19.281636 -19.281636 -0.1421825 -0.11863521 -0.11585232 -0.19205997 -19.281636 0 29500 -19.281636 -19.281636 -0.020084919 -0.0059150955 -0.030333991 -0.02400567 -19.281636 0 29600 -19.281636 -19.281636 -0.021175566 -0.037077051 0.0095326962 -0.035982344 -19.281636 0 29700 -19.281636 -19.281636 -0.019947993 -0.007924921 -0.035428964 -0.016490094 -19.281636 0 29800 -19.281636 -19.281636 0.00032322234 -0.0035012901 0.003481399 0.00098955812 -19.281636 0 29900 -19.281636 -19.281636 9.6701257e-06 7.8479682e-05 0.00041721539 -0.0004666847 -19.281636 0 30000 -19.281636 -19.281636 -1.6754267e-05 2.9644617e-05 -7.6504591e-05 -3.4028279e-06 -19.281636 0 30073 -19.281636 -19.281636 -2.6721533e-07 -1.8404808e-06 1.3754343e-06 -3.3659956e-07 -19.281636 0 Loop time of 3.65214 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2816333507 -19.2816364132 -19.2816364132 Force two-norm initial, final = 0.00988183 1.62864e-08 Force max component initial, final = 0.00873641 7.73388e-09 Final line search alpha, max atom move = 0.5 3.86694e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5366 | 3.5366 | 3.5366 | 0.0 | 96.84 Neigh | 0.0031989 | 0.0031989 | 0.0031989 | 0.0 | 0.09 Comm | 0.029356 | 0.029356 | 0.029356 | 0.0 | 0.80 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.02 Other | | 0.08225 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44522 ave 44522 max 44522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44522 Ave neighs/atom = 383.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30073 -19.281035 -19.281035 0.73770399 -0.52549572 0.7915157 1.947092 -19.281035 0 30100 -19.281037 -19.281037 -0.30765306 -0.14356658 -0.41353615 -0.36585644 -19.281037 0 30200 -19.281038 -19.281038 -0.00085661506 0.0013488898 -0.0043028178 0.0003840828 -19.281038 0 30286 -19.281038 -19.281038 -2.7708727e-05 6.2889285e-06 -9.037468e-05 9.5957152e-07 -19.281038 0 Loop time of 1.10767 on 1 procs for 213 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2810348798 -19.2810375647 -19.2810375647 Force two-norm initial, final = 0.00924072 9.29934e-07 Force max component initial, final = 0.0081818 3.79767e-07 Final line search alpha, max atom move = 1 3.79767e-07 Iterations, force evaluations = 213 425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.07 | 1.07 | 1.07 | 0.0 | 96.60 Neigh | 0.0031741 | 0.0031741 | 0.0031741 | 0.0 | 0.29 Comm | 0.0092044 | 0.0092044 | 0.0092044 | 0.0 | 0.83 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Other | | 0.02507 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44522 ave 44522 max 44522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44522 Ave neighs/atom = 383.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30286 -19.280478 -19.280478 0.68660825 -0.48439335 0.73205503 1.8121631 -19.280478 0 30300 -19.28048 -19.28048 0.2327798 0.30098176 0.16780761 0.22955002 -19.28048 0 30400 -19.28048 -19.28048 0.05724031 0.040567265 0.074558786 0.056594878 -19.28048 0 30500 -19.28048 -19.28048 0.0001911011 0.00034403517 0.00042636502 -0.00019709688 -19.28048 0 30600 -19.28048 -19.28048 -0.00014275047 -3.1509279e-05 -0.00010572409 -0.00029101806 -19.28048 0 30656 -19.28048 -19.28048 1.0181961e-07 -2.3426947e-06 1.0562676e-06 1.591886e-06 -19.28048 0 Loop time of 1.91692 on 1 procs for 370 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2804781614 -19.2804804863 -19.2804804863 Force two-norm initial, final = 0.0085888 3.40051e-08 Force max component initial, final = 0.00761499 9.84463e-09 Final line search alpha, max atom move = 0.5 4.92231e-09 Iterations, force evaluations = 370 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8548 | 1.8548 | 1.8548 | 0.0 | 96.76 Neigh | 0.0031993 | 0.0031993 | 0.0031993 | 0.0 | 0.17 Comm | 0.015504 | 0.015504 | 0.015504 | 0.0 | 0.81 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.02 Other | | 0.04304 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44522 ave 44522 max 44522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44522 Ave neighs/atom = 383.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30656 -19.279967 -19.279967 0.70816436 -0.33176397 0.70189881 1.7543582 -19.279967 0 30700 -19.279969 -19.279969 -0.049785923 -0.24255632 0.10309971 -0.0099011566 -19.279969 0 30800 -19.279969 -19.279969 0.0032040181 0.0038938756 0.0010581846 0.0046599941 -19.279969 0 30900 -19.279969 -19.279969 -0.0016379294 -0.00095449563 -0.0032479476 -0.000711345 -19.279969 0 31000 -19.279969 -19.279969 -0.0014623108 -0.0024430101 -0.0011192061 -0.00082471619 -19.279969 0 31100 -19.279969 -19.279969 -0.0014184317 -0.00099836607 -0.001563374 -0.0016935549 -19.279969 0 31115 -19.279969 -19.279969 -0.00040283913 0.00067113132 0.00038988664 -0.0022695354 -19.279969 0 Loop time of 2.38213 on 1 procs for 459 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.279966715 -19.279968783 -19.279968783 Force two-norm initial, final = 0.00817759 1.21261e-05 Force max component initial, final = 0.00737223 9.53711e-06 Final line search alpha, max atom move = 1 9.53711e-06 Iterations, force evaluations = 459 917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3055 | 2.3055 | 2.3055 | 0.0 | 96.78 Neigh | 0.0032728 | 0.0032728 | 0.0032728 | 0.0 | 0.14 Comm | 0.019276 | 0.019276 | 0.019276 | 0.0 | 0.81 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.02 Other | | 0.05358 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44522 ave 44522 max 44522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44522 Ave neighs/atom = 383.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31115 -19.2795 -19.2795 0.57938609 -0.40657561 0.61351003 1.5312239 -19.2795 0 31200 -19.279501 -19.279501 -0.0048539202 -0.014259271 -0.025758704 0.025456215 -19.279501 0 31300 -19.279501 -19.279501 -0.0012124217 0.00093426942 -0.00014278493 -0.0044287496 -19.279501 0 31400 -19.279501 -19.279501 -0.00073467433 -0.002733408 0.0067332229 -0.0062038379 -19.279501 0 31500 -19.279501 -19.279501 0.00044373864 -0.0003403224 0.00051862855 0.0011529098 -19.279501 0 31600 -19.279501 -19.279501 2.9950652e-05 3.2465972e-05 5.6044932e-05 1.3410521e-06 -19.279501 0 31700 -19.279501 -19.279501 -1.3312878e-07 -3.2492682e-07 5.3547507e-07 -6.0993458e-07 -19.279501 0 31800 -19.279501 -19.279501 -3.3079731e-08 -5.509096e-08 -1.9801491e-08 -2.4346742e-08 -19.279501 0 31831 -19.279501 -19.279501 3.285435e-10 7.1867012e-10 -1.4301989e-10 4.0998026e-10 -19.279501 0 Loop time of 3.71192 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2794996185 -19.2795012822 -19.2795012822 Force two-norm initial, final = 0.00724739 3.93837e-11 Force max component initial, final = 0.0064347 9.69559e-12 Final line search alpha, max atom move = 0.5 4.84779e-12 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5942 | 3.5942 | 3.5942 | 0.0 | 96.83 Neigh | 0.0031722 | 0.0031722 | 0.0031722 | 0.0 | 0.09 Comm | 0.029761 | 0.029761 | 0.029761 | 0.0 | 0.80 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.02 Other | | 0.08397 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44522 ave 44522 max 44522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44522 Ave neighs/atom = 383.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31831 -19.279076 -19.279076 0.52619779 -0.36712861 0.5540176 1.3917044 -19.279076 0 31900 -19.279077 -19.279077 -0.0011729503 0.011653573 -0.0047448217 -0.010427603 -19.279077 0 32000 -19.279077 -19.279077 -0.0010172635 -0.0019517628 -0.00079672876 -0.00030329888 -19.279077 0 32100 -19.279077 -19.279077 -0.00038759866 0.00059041062 0.00014716993 -0.0019003765 -19.279077 0 32140 -19.279077 -19.279077 -9.5111342e-05 6.019603e-06 0.00028419113 -0.00057554476 -19.279077 0 Loop time of 1.61009 on 1 procs for 309 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2790760281 -19.2790773999 -19.2790773999 Force two-norm initial, final = 0.00657925 2.78478e-06 Force max component initial, final = 0.00584849 2.41866e-06 Final line search alpha, max atom move = 1 2.41866e-06 Iterations, force evaluations = 309 617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5589 | 1.5589 | 1.5589 | 0.0 | 96.82 Neigh | 0.001554 | 0.001554 | 0.001554 | 0.0 | 0.10 Comm | 0.013041 | 0.013041 | 0.013041 | 0.0 | 0.81 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.02 Other | | 0.03627 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44522 ave 44522 max 44522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44522 Ave neighs/atom = 383.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32140 -19.278697 -19.278697 0.47186109 -0.32727342 0.49529214 1.2475646 -19.278697 0 32200 -19.278698 -19.278698 0.0062551538 -0.057097962 0.023779199 0.052084224 -19.278698 0 32300 -19.278698 -19.278698 0.0022728272 0.012870075 0.00048024058 -0.0065318336 -19.278698 0 32364 -19.278698 -19.278698 0.00056841541 0.0011534779 9.0078779e-06 0.00054276043 -19.278698 0 Loop time of 1.16553 on 1 procs for 224 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2786965081 -19.2786976101 -19.2786976101 Force two-norm initial, final = 0.00589421 7.50171e-06 Force max component initial, final = 0.00524284 4.84753e-06 Final line search alpha, max atom move = 1 4.84753e-06 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.128 | 1.128 | 1.128 | 0.0 | 96.78 Neigh | 0.0015719 | 0.0015719 | 0.0015719 | 0.0 | 0.13 Comm | 0.0094266 | 0.0094266 | 0.0094266 | 0.0 | 0.81 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Other | | 0.0263 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44522 ave 44522 max 44522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44522 Ave neighs/atom = 383.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32364 -19.278361 -19.278361 0.41774024 -0.28653571 0.43612542 1.103631 -19.278361 0 32400 -19.278362 -19.278362 0.03745628 0.019699222 0.056787706 0.035881913 -19.278362 0 32500 -19.278362 -19.278362 0.010337381 0.0085216832 0.018065087 0.0044253715 -19.278362 0 32600 -19.278362 -19.278362 0.0049065015 0.0083805834 0.0085800263 -0.0022411053 -19.278362 0 32700 -19.278362 -19.278362 0.00023249436 0.00088368213 0.00015424069 -0.00034043975 -19.278362 0 32800 -19.278362 -19.278362 -8.9659534e-06 1.7653987e-05 1.0371274e-05 -5.4923121e-05 -19.278362 0 32900 -19.278362 -19.278362 -1.89005e-06 -1.9095727e-06 -2.1559828e-06 -1.6045947e-06 -19.278362 0 32901 -19.278362 -19.278362 1.5714831e-06 3.6318258e-06 -4.8356956e-07 1.5661929e-06 -19.278362 0 Loop time of 2.78346 on 1 procs for 537 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2783614495 -19.2783623247 -19.2783623247 Force two-norm initial, final = 0.00520834 2.0705e-08 Force max component initial, final = 0.00463803 1.52631e-08 Final line search alpha, max atom move = 1 1.52631e-08 Iterations, force evaluations = 537 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6976 | 2.6976 | 2.6976 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022237 | 0.022237 | 0.022237 | 0.0 | 0.80 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.00 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.02 Other | | 0.063 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44522 ave 44522 max 44522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44522 Ave neighs/atom = 383.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32901 -19.278071 -19.278071 0.36188492 -0.24829331 0.37728772 0.95666036 -19.278071 0 33000 -19.278072 -19.278072 -0.0074710572 0.018959312 -0.0079680007 -0.033404483 -19.278072 0 33100 -19.278072 -19.278072 -0.0071029804 -0.0089456365 -0.0082000234 -0.0041632813 -19.278072 0 33200 -19.278072 -19.278072 0.00011045736 -0.00044732142 5.2239611e-05 0.00072645388 -19.278072 0 33256 -19.278072 -19.278072 1.2768554e-07 5.1380843e-06 -6.4391627e-06 1.684135e-06 -19.278072 0 Loop time of 1.84207 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2780712433 -19.2780718927 -19.2780718927 Force two-norm initial, final = 0.00451363 5.51998e-07 Force max component initial, final = 0.00402043 1.50953e-07 Final line search alpha, max atom move = 0.5 7.54763e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7853 | 1.7853 | 1.7853 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014638 | 0.014638 | 0.014638 | 0.0 | 0.79 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.02 Other | | 0.04179 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44522 ave 44522 max 44522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44522 Ave neighs/atom = 383.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33256 -19.277826 -19.277826 0.30621031 -0.20910511 0.31856411 0.80917194 -19.277826 0 33300 -19.277827 -19.277827 0.062444889 0.036674509 0.043010527 0.10764963 -19.277827 0 33400 -19.277827 -19.277827 -0.0072207576 0.0029720288 0.0032508093 -0.027885111 -19.277827 0 33500 -19.277827 -19.277827 -0.0004473335 -0.0016056831 -0.0018361108 0.0020997935 -19.277827 0 33600 -19.277827 -19.277827 0.00084307189 0.0011667031 0.0012432298 0.00011928278 -19.277827 0 33688 -19.277827 -19.277827 2.3852641e-05 -0.0012494807 0.00037012251 0.00095091607 -19.277827 0 Loop time of 2.23356 on 1 procs for 432 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2778261454 -19.2778266102 -19.2778266102 Force two-norm initial, final = 0.00381617 6.82408e-06 Force max component initial, final = 0.00340064 5.25115e-06 Final line search alpha, max atom move = 1 5.25115e-06 Iterations, force evaluations = 432 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1649 | 2.1649 | 2.1649 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017864 | 0.017864 | 0.017864 | 0.0 | 0.80 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.00 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.02 Other | | 0.05038 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44522 ave 44522 max 44522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44522 Ave neighs/atom = 383.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33688 -19.277626 -19.277626 0.25023858 -0.17134375 0.2603144 0.66174508 -19.277626 0 33700 -19.277627 -19.277627 -0.043852464 -0.091223553 -0.076236744 0.035902906 -19.277627 0 33800 -19.277627 -19.277627 -0.013433111 0.0025069849 -0.038657829 -0.0041484902 -19.277627 0 33900 -19.277627 -19.277627 -0.0012103621 0.0086544223 -0.0051182133 -0.0071672952 -19.277627 0 34000 -19.277627 -19.277627 -0.0021849013 -0.0048332598 0.0016746563 -0.0033961005 -19.277627 0 34100 -19.277627 -19.277627 -9.6260047e-05 0.0001390366 0.00012006917 -0.00054788591 -19.277627 0 34200 -19.277627 -19.277627 1.9764256e-05 1.0558584e-05 -2.6443185e-06 5.1378501e-05 -19.277627 0 34300 -19.277627 -19.277627 -1.3295201e-06 -1.41873e-06 -1.116726e-08 -2.5586632e-06 -19.277627 0 34400 -19.277627 -19.277627 1.4903154e-10 -1.7241064e-09 -1.6007877e-09 3.7719888e-09 -19.277627 0 34500 -19.277627 -19.277627 2.1023253e-08 3.4505315e-08 -1.3945479e-08 4.2509923e-08 -19.277627 0 34510 -19.277627 -19.277627 -6.8562159e-09 -2.646653e-08 2.2229591e-08 -1.6331709e-08 -19.277627 0 Loop time of 4.25254 on 1 procs for 822 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2776264097 -19.2776267214 -19.2776267214 Force two-norm initial, final = 0.00312098 1.63114e-10 Force max component initial, final = 0.00278109 1.11231e-10 Final line search alpha, max atom move = 1 1.11231e-10 Iterations, force evaluations = 822 1641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1216 | 4.1216 | 4.1216 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033941 | 0.033941 | 0.033941 | 0.0 | 0.80 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.02 Other | | 0.09608 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44522 ave 44522 max 44522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44522 Ave neighs/atom = 383.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34510 -19.277472 -19.277472 0.19396363 -0.13122064 0.20139824 0.51171328 -19.277472 0 34600 -19.277472 -19.277472 0.0012377452 0.0016290974 0.00095953086 0.0011246075 -19.277472 0 34700 -19.277472 -19.277472 -1.6666923e-05 -4.1548307e-06 6.7244995e-05 -0.00011309093 -19.277472 0 34800 -19.277472 -19.277472 -1.6381757e-05 -2.1616139e-05 -2.3367994e-05 -4.1611363e-06 -19.277472 0 34900 -19.277472 -19.277472 3.0491464e-07 1.3511064e-07 1.9855359e-07 5.8107968e-07 -19.277472 0 35000 -19.277472 -19.277472 -2.2747915e-07 -8.3471747e-07 -5.3760611e-07 6.8988614e-07 -19.277472 0 35045 -19.277472 -19.277472 1.4940713e-07 2.8679474e-07 2.0827656e-07 -4.6849903e-08 -19.277472 0 Loop time of 2.78461 on 1 procs for 535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2774722344 -19.2774724215 -19.2774724215 Force two-norm initial, final = 0.00241256 1.51418e-09 Force max component initial, final = 0.00215057 1.20532e-09 Final line search alpha, max atom move = 1 1.20532e-09 Iterations, force evaluations = 535 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6994 | 2.6994 | 2.6994 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022177 | 0.022177 | 0.022177 | 0.0 | 0.80 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.00 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.02 Other | | 0.06247 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35045 -19.277364 -19.277364 0.13752747 -0.09246555 0.14292791 0.36212003 -19.277364 0 35100 -19.277364 -19.277364 0.0010975923 0.012235072 -0.0081019131 -0.00084038244 -19.277364 0 35200 -19.277364 -19.277364 -0.00024483061 -0.0071091416 -0.0014590621 0.0078337119 -19.277364 0 35300 -19.277364 -19.277364 -0.00050395372 -0.0024697179 0.0019713673 -0.0010135106 -19.277364 0 35400 -19.277364 -19.277364 0.0020444037 0.0018010951 0.0022720231 0.0020600928 -19.277364 0 35500 -19.277364 -19.277364 3.5952715e-05 1.9288051e-05 8.1874448e-05 6.6956455e-06 -19.277364 0 35536 -19.277364 -19.277364 3.4416918e-06 1.9442583e-06 5.3231765e-06 3.0576407e-06 -19.277364 0 Loop time of 2.53373 on 1 procs for 491 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2773637657 -19.2773638599 -19.2773638599 Force two-norm initial, final = 0.00170774 3.86739e-08 Force max component initial, final = 0.00152188 2.23718e-08 Final line search alpha, max atom move = 1 2.23718e-08 Iterations, force evaluations = 491 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.456 | 2.456 | 2.456 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020215 | 0.020215 | 0.020215 | 0.0 | 0.80 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.00 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.02 Other | | 0.05703 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35536 -19.277303 -19.277303 -0.069533026 -0.3356585 0.0084369762 0.11862244 -19.277303 0 35600 -19.277303 -19.277303 -0.0033975272 -0.00088422691 -0.0033438804 -0.0059644743 -19.277303 0 35700 -19.277303 -19.277303 1.2759408e-05 -5.467373e-05 -6.5252256e-06 9.9477178e-05 -19.277303 0 35800 -19.277303 -19.277303 3.1308661e-07 2.8762772e-07 3.3756599e-07 3.1406613e-07 -19.277303 0 35830 -19.277303 -19.277303 -1.9832745e-07 -1.5305469e-07 -2.2649725e-07 -2.154304e-07 -19.277303 0 Loop time of 1.52521 on 1 procs for 294 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2773026677 -19.2773026915 -19.2773026915 Force two-norm initial, final = 0.00150495 1.48003e-09 Force max component initial, final = 0.00141068 9.51903e-10 Final line search alpha, max atom move = 1 9.51903e-10 Iterations, force evaluations = 294 587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4785 | 1.4785 | 1.4785 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012065 | 0.012065 | 0.012065 | 0.0 | 0.79 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.02 Other | | 0.03433 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35830 -19.277288 -19.277288 0.023230297 -0.016902659 0.025416443 0.061177108 -19.277288 0 35900 -19.277288 -19.277288 -0.0010493267 -0.0011555582 -0.0007076898 -0.001284732 -19.277288 0 36000 -19.277288 -19.277288 0.0001536951 3.4270644e-05 0.00086930404 -0.00044248938 -19.277288 0 36100 -19.277288 -19.277288 2.6096345e-05 9.8595535e-06 1.02985e-05 5.8130982e-05 -19.277288 0 36185 -19.277288 -19.277288 -1.3111901e-08 -2.7701882e-07 7.5699918e-08 1.619832e-07 -19.277288 0 Loop time of 1.84768 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2772882478 -19.2772882508 -19.2772882508 Force two-norm initial, final = 0.000292492 6.81732e-08 Force max component initial, final = 0.00025711 1.31963e-08 Final line search alpha, max atom move = 0.5 6.59813e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7911 | 1.7911 | 1.7911 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0147 | 0.0147 | 0.0147 | 0.0 | 0.80 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.02 Other | | 0.04149 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36185 -19.27732 -19.27732 -0.033398672 0.021651957 -0.032909841 -0.088938133 -19.27732 0 36200 -19.27732 -19.27732 0.0011202202 -0.007419174 0.001759718 0.0090201167 -19.27732 0 36300 -19.27732 -19.27732 0.00059316667 0.0011800839 0.00058628379 1.3132278e-05 -19.27732 0 36360 -19.27732 -19.27732 9.7732098e-05 -1.0643335e-05 3.9080745e-05 0.00026475888 -19.27732 0 Loop time of 0.904241 on 1 procs for 175 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2773197595 -19.2773197646 -19.2773197646 Force two-norm initial, final = 0.000414205 1.15815e-06 Force max component initial, final = 0.000373782 1.11271e-06 Final line search alpha, max atom move = 1 1.11271e-06 Iterations, force evaluations = 175 349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87652 | 0.87652 | 0.87652 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072067 | 0.0072067 | 0.0072067 | 0.0 | 0.80 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Other | | 0.02031 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36360 -19.277397 -19.277397 -0.089862714 0.060180703 -0.091163096 -0.23860575 -19.277397 0 36400 -19.277397 -19.277397 0.001250606 0.0035176608 0.002580554 -0.0023463968 -19.277397 0 36500 -19.277397 -19.277397 0.00018008095 0.00044984121 0.00039628666 -0.00030588503 -19.277397 0 36600 -19.277397 -19.277397 7.7166814e-05 0.00015663679 0.00016529685 -9.0433201e-05 -19.277397 0 36700 -19.277397 -19.277397 8.568884e-05 0.00016651879 0.00013593011 -4.5382378e-05 -19.277397 0 36735 -19.277397 -19.277397 -1.3160803e-07 -3.5492655e-06 3.1390779e-06 1.5363616e-08 -19.277397 0 Loop time of 1.92806 on 1 procs for 375 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2773971723 -19.2773972111 -19.2773972111 Force two-norm initial, final = 0.00111875 9.88488e-08 Force max component initial, final = 0.00100279 1.94054e-08 Final line search alpha, max atom move = 0.5 9.70268e-09 Iterations, force evaluations = 375 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.869 | 1.869 | 1.869 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015419 | 0.015419 | 0.015419 | 0.0 | 0.80 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.02 Other | | 0.04322 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36735 -19.27752 -19.27752 -0.14639274 0.098737142 -0.14946763 -0.38844775 -19.27752 0 36800 -19.277521 -19.277521 -0.030375217 -0.048177649 -0.027121827 -0.015826174 -19.277521 0 36900 -19.277521 -19.277521 0.00012993181 0.00013277058 0.0001656425 9.1382351e-05 -19.277521 0 37000 -19.277521 -19.277521 -6.8076792e-06 -1.6459802e-05 -6.7984972e-06 2.8352619e-06 -19.277521 0 37100 -19.277521 -19.277521 -3.7796571e-08 1.447679e-07 -4.3808337e-07 1.7992576e-07 -19.277521 0 37192 -19.277521 -19.277521 -3.9561638e-09 -5.020703e-08 -1.5204454e-08 5.3542992e-08 -19.277521 0 Loop time of 2.36591 on 1 procs for 457 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2775204225 -19.2775205266 -19.2775205266 Force two-norm initial, final = 0.00182407 3.30077e-10 Force max component initial, final = 0.00163253 2.25026e-10 Final line search alpha, max atom move = 1 2.25026e-10 Iterations, force evaluations = 457 911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2929 | 2.2929 | 2.2929 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019343 | 0.019343 | 0.019343 | 0.0 | 0.82 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.02 Other | | 0.05318 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37192 -19.277689 -19.277689 -0.20263181 0.13732587 -0.20772564 -0.53749565 -19.277689 0 37200 -19.27769 -19.27769 -0.0066136342 0.25269944 -0.14241063 -0.13012971 -19.27769 0 37300 -19.27769 -19.27769 0.0087893787 0.0052398142 0.007099502 0.01402882 -19.27769 0 37400 -19.27769 -19.27769 0.00021119779 -0.00027006394 -0.00057128446 0.0014749418 -19.27769 0 37500 -19.27769 -19.27769 -0.00023382811 -0.00045758214 -0.00046715885 0.00022325667 -19.27769 0 37600 -19.27769 -19.27769 -0.00064184198 0.00047280292 0.0001965598 -0.0025948887 -19.27769 0 37664 -19.27769 -19.27769 1.7428957e-05 3.6688854e-05 3.4259974e-05 -1.8661956e-05 -19.27769 0 Loop time of 2.44674 on 1 procs for 472 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2776894032 -19.2776896039 -19.2776896039 Force two-norm initial, final = 0.0025263 2.25815e-07 Force max component initial, final = 0.00225893 1.54191e-07 Final line search alpha, max atom move = 1 1.54191e-07 Iterations, force evaluations = 472 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3715 | 2.3715 | 2.3715 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019688 | 0.019688 | 0.019688 | 0.0 | 0.80 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.02 Other | | 0.055 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44506 ave 44506 max 44506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44506 Ave neighs/atom = 383.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37664 -19.277904 -19.277904 -0.25859628 0.17600978 -0.26594235 -0.68585627 -19.277904 0 37700 -19.277904 -19.277904 0.010175759 0.01064131 0.016868513 0.0030174554 -19.277904 0 37800 -19.277904 -19.277904 0.0040036456 0.0070231271 0.0023604878 0.0026273219 -19.277904 0 37900 -19.277904 -19.277904 0.0012150345 0.0016401771 0.0018161693 0.0001887572 -19.277904 0 38000 -19.277904 -19.277904 1.3555033e-05 9.0445491e-06 2.7563167e-05 4.0573816e-06 -19.277904 0 38020 -19.277904 -19.277904 -3.7524599e-08 -1.232107e-07 -3.3235502e-08 4.3872408e-08 -19.277904 0 Loop time of 1.83628 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2779039637 -19.2779042918 -19.2779042918 Force two-norm initial, final = 0.00322588 1.57797e-08 Force max component initial, final = 0.00288242 3.34828e-09 Final line search alpha, max atom move = 0.5 1.67414e-09 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7799 | 1.7799 | 1.7799 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01471 | 0.01471 | 0.01471 | 0.0 | 0.80 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.02 Other | | 0.04134 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44506 ave 44506 max 44506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44506 Ave neighs/atom = 383.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38020 -19.278164 -19.278164 -0.31427185 0.21470807 -0.32423248 -0.83329115 -19.278164 0 38100 -19.278164 -19.278164 -0.0058016313 -0.0091555289 -0.0059602969 -0.0022890681 -19.278164 0 38200 -19.278164 -19.278164 0.0020416737 0.0016642991 -0.0004271474 0.0048878695 -19.278164 0 38300 -19.278164 -19.278164 -1.1384717e-05 0.00020001441 0.0001534972 -0.00038766576 -19.278164 0 38400 -19.278164 -19.278164 8.5848795e-06 -6.9241617e-06 2.2449049e-05 1.0229751e-05 -19.278164 0 38500 -19.278164 -19.278164 6.1892333e-07 2.1691659e-07 1.0805811e-06 5.5927233e-07 -19.278164 0 38600 -19.278164 -19.278164 1.3320303e-08 -2.0435231e-08 4.0104283e-08 2.0291858e-08 -19.278164 0 38700 -19.278164 -19.278164 -2.2272931e-10 -1.060169e-10 3.8745664e-10 -9.4962768e-10 -19.278164 0 38719 -19.278164 -19.278164 -1.2763682e-10 -3.5436404e-10 1.299689e-10 -1.5851533e-10 -19.278164 0 Loop time of 3.61995 on 1 procs for 699 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2781639065 -19.2781643923 -19.2781643923 Force two-norm initial, final = 0.00392199 1.86903e-12 Force max component initial, final = 0.00350201 1.48924e-12 Final line search alpha, max atom move = 1 1.48924e-12 Iterations, force evaluations = 699 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.509 | 3.509 | 3.509 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028759 | 0.028759 | 0.028759 | 0.0 | 0.79 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.02 Other | | 0.08147 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44506 ave 44506 max 44506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44506 Ave neighs/atom = 383.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38719 -19.278469 -19.278469 -0.36953701 0.25355725 -0.3825007 -0.97966759 -19.278469 0 38800 -19.27847 -19.27847 -0.059656066 0.0031168106 -0.053452539 -0.12863247 -19.27847 0 38900 -19.27847 -19.27847 0.030909975 0.053454082 0.034990783 0.0042850607 -19.27847 0 39000 -19.27847 -19.27847 -0.00065993296 -0.0036528055 -0.0012425624 0.002915569 -19.27847 0 39100 -19.27847 -19.27847 0.00088508687 0.0011360227 0.0015087114 1.0526536e-05 -19.27847 0 39200 -19.27847 -19.27847 0.0002121253 4.8585067e-05 0.0011716358 -0.00058384494 -19.27847 0 39300 -19.27847 -19.27847 -6.424499e-05 -3.9005061e-05 4.2155867e-05 -0.00019588578 -19.27847 0 39372 -19.27847 -19.27847 -0.00047742236 -0.00012043247 -0.00023966262 -0.001072172 -19.27847 0 Loop time of 3.38901 on 1 procs for 653 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2784689859 -19.2784696589 -19.2784696589 Force two-norm initial, final = 0.0046141 5.07617e-06 Force max component initial, final = 0.00411714 4.50591e-06 Final line search alpha, max atom move = 1 4.50591e-06 Iterations, force evaluations = 653 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2849 | 3.2849 | 3.2849 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026963 | 0.026963 | 0.026963 | 0.0 | 0.80 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.00 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.02 Other | | 0.07645 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44554 ave 44554 max 44554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44554 Ave neighs/atom = 384.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39372 -19.278819 -19.278819 -0.42481681 0.29242796 -0.44103012 -1.1258483 -19.278819 0 39400 -19.27882 -19.27882 -0.057799421 -0.18481885 -0.077942886 0.089363476 -19.27882 0 39500 -19.27882 -19.27882 -0.017874456 -0.012741637 -0.021619719 -0.019262011 -19.27882 0 39600 -19.27882 -19.27882 -0.0043930996 -0.00057262942 -0.0031636926 -0.0094429769 -19.27882 0 39700 -19.27882 -19.27882 -0.00010789337 0.00063394306 0.00090987662 -0.0018674998 -19.27882 0 39800 -19.27882 -19.27882 -0.0041328857 -0.0024232628 -0.0057255405 -0.0042498538 -19.27882 0 39814 -19.27882 -19.27882 -0.00068511997 -0.0017128318 0.00025857852 -0.00060110667 -19.27882 0 Loop time of 2.29828 on 1 procs for 442 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2788189062 -19.2788197931 -19.2788197931 Force two-norm initial, final = 0.00530567 7.80923e-06 Force max component initial, final = 0.00473143 7.19814e-06 Final line search alpha, max atom move = 1 7.19814e-06 Iterations, force evaluations = 442 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2277 | 2.2277 | 2.2277 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018304 | 0.018304 | 0.018304 | 0.0 | 0.80 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.02 Other | | 0.05176 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44506 ave 44506 max 44506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44506 Ave neighs/atom = 383.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39814 -19.279213 -19.279213 -0.47928003 0.32998862 -0.498838 -1.2689907 -19.279213 0 39900 -19.279214 -19.279214 -0.0048035032 0.0052188123 0.0011100447 -0.020739367 -19.279214 0 40000 -19.279214 -19.279214 -0.0049094065 -0.0036557159 -0.0059833833 -0.0050891204 -19.279214 0 40100 -19.279214 -19.279214 -0.0013925694 -0.0060107931 -0.0026517337 0.0044848185 -19.279214 0 40200 -19.279214 -19.279214 0.00031854087 0.0012795748 -0.0018138539 0.0014899017 -19.279214 0 40300 -19.279214 -19.279214 -1.2808441e-05 -5.7264308e-05 1.655775e-05 2.2812352e-06 -19.279214 0 40400 -19.279214 -19.279214 -9.0031095e-06 -7.3006122e-06 -9.6341562e-06 -1.007456e-05 -19.279214 0 40500 -19.279214 -19.279214 -2.9650293e-08 -3.3491389e-09 -4.4587848e-08 -4.1013892e-08 -19.279214 0 40530 -19.279214 -19.279214 5.8036512e-10 -2.0047465e-09 2.25911e-09 1.4867318e-09 -19.279214 0 Loop time of 3.7331 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2792133072 -19.2792144409 -19.2792144409 Force two-norm initial, final = 0.00598334 7.8998e-11 Force max component initial, final = 0.00533292 2.29402e-11 Final line search alpha, max atom move = 0.5 1.14701e-11 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6164 | 3.6164 | 3.6164 | 0.0 | 96.87 Neigh | 0.0015991 | 0.0015991 | 0.0015991 | 0.0 | 0.04 Comm | 0.029775 | 0.029775 | 0.029775 | 0.0 | 0.80 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.00 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.02 Other | | 0.08449 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44515 ave 44515 max 44515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44515 Ave neighs/atom = 383.75 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40530 -19.279652 -19.279652 -0.53223314 0.37105129 -0.55743405 -1.4103166 -19.279652 0 40600 -19.279653 -19.279653 -0.041501468 -0.008432248 -0.016167865 -0.099904291 -19.279653 0 40700 -19.279653 -19.279653 0.0038566166 -0.00079185387 -0.00019511456 0.012556818 -19.279653 0 40800 -19.279653 -19.279653 -0.0016732071 0.0031417895 0.00089754933 -0.0090589601 -19.279653 0 40900 -19.279653 -19.279653 -0.0018559749 -0.0088712974 -0.0012712485 0.0045746213 -19.279653 0 41000 -19.279653 -19.279653 1.9826341e-05 -1.1112963e-05 -1.726466e-05 8.7856645e-05 -19.279653 0 41100 -19.279653 -19.279653 6.3057194e-07 5.5724282e-07 4.6645322e-07 8.6801979e-07 -19.279653 0 41200 -19.279653 -19.279653 5.5315267e-08 6.091426e-08 5.1687414e-08 5.3344127e-08 -19.279653 0 41246 -19.279653 -19.279653 -1.4809745e-10 -1.6723118e-09 -7.3855802e-10 1.9665775e-09 -19.279653 0 Loop time of 3.71577 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2796517856 -19.2796531884 -19.2796531884 Force two-norm initial, final = 0.00665866 4.04427e-11 Force max component initial, final = 0.00592676 8.26443e-12 Final line search alpha, max atom move = 0.5 4.13222e-12 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6002 | 3.6002 | 3.6002 | 0.0 | 96.89 Neigh | 0.0015988 | 0.0015988 | 0.0015988 | 0.0 | 0.04 Comm | 0.029708 | 0.029708 | 0.029708 | 0.0 | 0.80 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.00 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.02 Other | | 0.08343 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44529 ave 44529 max 44529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44529 Ave neighs/atom = 383.871 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41246 -19.280134 -19.280134 -0.58516262 0.41061956 -0.61579594 -1.5503115 -19.280134 0 41300 -19.280135 -19.280135 -0.021618635 -0.0056784711 -0.034540361 -0.024637071 -19.280135 0 41400 -19.280136 -19.280136 0.0059250603 0.031335678 -0.0019595677 -0.01160093 -19.280136 0 41500 -19.280136 -19.280136 -0.0023683927 0.0015054436 0.0027073296 -0.011317951 -19.280136 0 41600 -19.280136 -19.280136 -0.006978894 -0.0070532801 -0.0072472001 -0.0066362017 -19.280136 0 41700 -19.280136 -19.280136 -1.1542868e-05 -8.2879613e-05 6.187545e-05 -1.3624442e-05 -19.280136 0 41731 -19.280136 -19.280136 -1.7145251e-05 7.0983329e-06 4.6653868e-05 -0.00010518795 -19.280136 0 Loop time of 2.52009 on 1 procs for 485 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2801338589 -19.2801355569 -19.2801355569 Force two-norm initial, final = 0.00732689 9.20897e-07 Force max component initial, final = 0.00651498 4.4204e-07 Final line search alpha, max atom move = 1 4.4204e-07 Iterations, force evaluations = 485 969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4408 | 2.4408 | 2.4408 | 0.0 | 96.85 Neigh | 0.001617 | 0.001617 | 0.001617 | 0.0 | 0.06 Comm | 0.020391 | 0.020391 | 0.020391 | 0.0 | 0.81 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.02 Other | | 0.05679 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44529 ave 44529 max 44529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44529 Ave neighs/atom = 383.871 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41731 -19.28066 -19.28066 -0.56292856 0.65755599 -0.66997204 -1.6763696 -19.28066 0 41800 -19.280662 -19.280662 -0.054718881 -0.096351282 -0.074723699 0.0069183385 -19.280662 0 41900 -19.280662 -19.280662 0.011613507 -0.023601295 -0.050679158 0.10912097 -19.280662 0 42000 -19.280662 -19.280662 0.0071088046 0.0084149433 0.0055239224 0.007387548 -19.280662 0 42088 -19.280662 -19.280662 -4.0690082e-05 -6.0269033e-05 0.0001375049 -0.00019930611 -19.280662 0 Loop time of 1.86169 on 1 procs for 357 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2806600514 -19.2806620469 -19.2806620469 Force two-norm initial, final = 0.0081866 2.91779e-06 Force max component initial, final = 0.0070446 8.37548e-07 Final line search alpha, max atom move = 1 8.37548e-07 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8028 | 1.8028 | 1.8028 | 0.0 | 96.83 Neigh | 0.0016062 | 0.0016062 | 0.0016062 | 0.0 | 0.09 Comm | 0.014927 | 0.014927 | 0.014927 | 0.0 | 0.80 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.02 Other | | 0.042 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44561 ave 44561 max 44561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44561 Ave neighs/atom = 384.147 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42088 -19.281231 -19.281231 -0.9147629 0.23665821 -0.84643845 -2.1345085 -19.281231 0 42100 -19.281233 -19.281233 -0.028409834 -0.089362241 0.026535373 -0.022402634 -19.281233 0 42200 -19.281233 -19.281233 -0.0092834921 -0.032218436 -0.021471278 0.025839238 -19.281233 0 42300 -19.281233 -19.281233 -3.5500878e-05 2.4053083e-05 -0.00015600154 2.5445821e-05 -19.281233 0 42400 -19.281233 -19.281233 -4.1248409e-05 -3.926762e-05 -2.6089722e-05 -5.8387885e-05 -19.281233 0 42500 -19.281233 -19.281233 1.497618e-05 1.7156238e-05 1.694131e-05 1.0830992e-05 -19.281233 0 42600 -19.281233 -19.281233 7.3216463e-07 1.8672862e-06 1.5895423e-06 -1.2603346e-06 -19.281233 0 42700 -19.281233 -19.281233 -1.4927413e-09 1.919502e-09 1.1454602e-09 -7.5431859e-09 -19.281233 0 42727 -19.281233 -19.281233 3.127938e-09 1.447753e-09 1.8717451e-09 6.0643159e-09 -19.281233 0 Loop time of 3.3199 on 1 procs for 639 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2812308091 -19.2812334614 -19.2812334614 Force two-norm initial, final = 0.00981605 3.84213e-11 Force max component initial, final = 0.00896968 2.54836e-11 Final line search alpha, max atom move = 1 2.54836e-11 Iterations, force evaluations = 639 1277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2174 | 3.2174 | 3.2174 | 0.0 | 96.91 Neigh | 0.001632 | 0.001632 | 0.001632 | 0.0 | 0.05 Comm | 0.026086 | 0.026086 | 0.026086 | 0.0 | 0.79 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.00 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.02 Other | | 0.07403 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44561 ave 44561 max 44561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44561 Ave neighs/atom = 384.147 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42727 -19.281845 -19.281845 -0.74103173 0.52870593 -0.79229777 -1.9595033 -19.281845 0 42800 -19.281847 -19.281847 0.024642079 -0.0064799877 0.019335453 0.061070772 -19.281847 0 42900 -19.281847 -19.281847 -0.02819815 -0.026666593 -0.030219238 -0.02770862 -19.281847 0 43000 -19.281848 -19.281848 0.0064131796 0.010904088 0.0063253602 0.0020100903 -19.281848 0 43100 -19.281848 -19.281848 0.0019270058 -0.0042951821 0.0074138864 0.0026623132 -19.281848 0 43200 -19.281848 -19.281848 0.0004728667 0.0010796147 0.00055044433 -0.00021145888 -19.281848 0 43300 -19.281848 -19.281848 0.0001188098 -0.0003821182 -4.3407474e-05 0.00078195506 -19.281848 0 43400 -19.281848 -19.281848 -2.159576e-05 -1.4929577e-05 -1.5948641e-05 -3.390906e-05 -19.281848 0 43500 -19.281848 -19.281848 -6.4737449e-07 -5.9639646e-07 -6.4949397e-07 -6.9623304e-07 -19.281848 0 43600 -19.281848 -19.281848 2.2107493e-08 -4.0050317e-07 -2.29459e-07 6.9628465e-07 -19.281848 0 43700 -19.281848 -19.281848 1.722114e-07 2.0659157e-07 1.9235414e-07 1.176885e-07 -19.281848 0 43800 -19.281848 -19.281848 3.3689197e-07 2.6792775e-07 2.734535e-07 4.6929464e-07 -19.281848 0 43900 -19.281848 -19.281848 4.6778765e-08 1.1682728e-07 4.7215396e-09 1.8787473e-08 -19.281848 0 43989 -19.281848 -19.281848 -2.1379087e-09 -5.7229252e-10 3.2570397e-09 -9.0984734e-09 -19.281848 0 Loop time of 6.54724 on 1 procs for 1262 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2818447893 -19.2818475105 -19.2818475105 Force two-norm initial, final = 0.00929119 4.1008e-11 Force max component initial, final = 0.00823406 3.8233e-11 Final line search alpha, max atom move = 1 3.8233e-11 Iterations, force evaluations = 1262 2519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3473 | 6.3473 | 6.3473 | 0.0 | 96.95 Neigh | 0.001606 | 0.001606 | 0.001606 | 0.0 | 0.02 Comm | 0.051372 | 0.051372 | 0.051372 | 0.0 | 0.78 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.02 Other | | 0.1456 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44561 ave 44561 max 44561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44561 Ave neighs/atom = 384.147 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43989 -19.282499 -19.282499 -0.79016834 0.56945765 -0.85074103 -2.0892216 -19.282499 0 44000 -19.282502 -19.282502 0.5448907 0.62441141 0.54847096 0.46178974 -19.282502 0 44100 -19.282502 -19.282502 -0.11791932 -0.19197488 -0.08704477 -0.074738326 -19.282502 0 44200 -19.282503 -19.282503 0.0041530172 -0.0021848192 -0.0087977312 0.023441602 -19.282503 0 44300 -19.282503 -19.282503 0.0066177855 0.010699352 0.0072173797 0.0019366247 -19.282503 0 44400 -19.282503 -19.282503 -0.0019668405 -0.00061085769 -0.0010803174 -0.0042093463 -19.282503 0 44500 -19.282503 -19.282503 3.8674856e-05 6.066385e-06 1.0967959e-05 9.8990224e-05 -19.282503 0 44600 -19.282503 -19.282503 -1.616073e-06 2.3005427e-06 6.2242742e-07 -7.7711892e-06 -19.282503 0 44695 -19.282503 -19.282503 -4.7840399e-10 -3.3014903e-09 7.4326817e-09 -5.5664034e-09 -19.282503 0 Loop time of 3.66955 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2824994223 -19.2825025214 -19.2825025214 Force two-norm initial, final = 0.00992117 1.15985e-09 Force max component initial, final = 0.00877896 2.24991e-10 Final line search alpha, max atom move = 0.5 1.12496e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.557 | 3.557 | 3.557 | 0.0 | 96.93 Neigh | 0.0015931 | 0.0015931 | 0.0015931 | 0.0 | 0.04 Comm | 0.028703 | 0.028703 | 0.028703 | 0.0 | 0.78 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.00 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.02 Other | | 0.08148 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44561 ave 44561 max 44561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44561 Ave neighs/atom = 384.147 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44695 -19.283195 -19.283195 -0.76349713 0.78831545 -0.90916175 -2.1696451 -19.283195 0 44700 -19.283197 -19.283197 1.0260548 1.5500424 2.5601546 -1.0320326 -19.283197 0 44800 -19.283198 -19.283198 8.0635039e-05 -0.00030657517 0.00058736363 -3.8883351e-05 -19.283198 0 44900 -19.283198 -19.283198 2.7839192e-05 0.00030019346 -0.00019077763 -2.5898254e-05 -19.283198 0 45000 -19.283198 -19.283198 1.630109e-05 -1.2497544e-05 -3.1486781e-05 9.2887595e-05 -19.283198 0 45055 -19.283198 -19.283198 2.667879e-08 -2.834118e-06 3.3406723e-06 -4.2651799e-07 -19.283198 0 Loop time of 1.87157 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2831947946 -19.28319822 -19.28319822 Force two-norm initial, final = 0.0105765 2.2992e-08 Force max component initial, final = 0.00911669 1.4037e-08 Final line search alpha, max atom move = 0.5 7.01851e-09 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8115 | 1.8115 | 1.8115 | 0.0 | 96.79 Neigh | 0.0031941 | 0.0031941 | 0.0031941 | 0.0 | 0.17 Comm | 0.014913 | 0.014913 | 0.014913 | 0.0 | 0.80 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.02 Other | | 0.04162 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44577 ave 44577 max 44577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44577 Ave neighs/atom = 384.284 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45055 -19.28393 -19.28393 -0.88513531 0.65058853 -0.96741978 -2.3385747 -19.28393 0 45100 -19.283933 -19.283933 0.020708373 0.03760621 -0.025199827 0.049718736 -19.283933 0 45200 -19.283934 -19.283934 0.0047198209 0.0040861655 0.0058526926 0.0042206045 -19.283934 0 45300 -19.283934 -19.283934 -6.4110492e-05 1.510367e-08 -6.6625132e-05 -0.00012572145 -19.283934 0 45315 -19.283934 -19.283934 -1.2220511e-05 -8.8315346e-05 -3.421832e-05 8.5872132e-05 -19.283934 0 Loop time of 1.34116 on 1 procs for 260 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2839296935 -19.2839335906 -19.2839335906 Force two-norm initial, final = 0.0111419 6.44554e-07 Force max component initial, final = 0.00982629 3.71073e-07 Final line search alpha, max atom move = 1 3.71073e-07 Iterations, force evaluations = 260 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2989 | 1.2989 | 1.2989 | 0.0 | 96.85 Neigh | 0.00159 | 0.00159 | 0.00159 | 0.0 | 0.12 Comm | 0.010632 | 0.010632 | 0.010632 | 0.0 | 0.79 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.02 Other | | 0.02977 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44561 ave 44561 max 44561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44561 Ave neighs/atom = 384.147 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45315 -19.284703 -19.284703 -0.93014713 0.69239009 -1.0257525 -2.457079 -19.284703 0 45400 -19.284707 -19.284707 0.0016111291 -0.041193885 0.01987263 0.026154642 -19.284707 0 45500 -19.284707 -19.284707 0.024992835 0.069472654 -0.0017358786 0.007241728 -19.284707 0 45600 -19.284707 -19.284707 -0.01349888 -0.0094773225 -0.026210381 -0.0048089356 -19.284707 0 45700 -19.284707 -19.284707 0.013171169 0.014933725 0.01237477 0.012205014 -19.284707 0 45800 -19.284707 -19.284707 -0.0022038461 -0.0015061986 -0.001807576 -0.0032977636 -19.284707 0 45900 -19.284707 -19.284707 0.0034570629 0.0011591834 0.0035849596 0.0056270458 -19.284707 0 46000 -19.284707 -19.284707 -0.00052417563 -0.00042046744 0.00016080215 -0.0013128616 -19.284707 0 46039 -19.284707 -19.284707 5.0830454e-07 1.1606297e-06 -3.2494544e-06 3.6137383e-06 -19.284707 0 Loop time of 3.75671 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2847025631 -19.2847068745 -19.2847068745 Force two-norm initial, final = 0.01173 4.009e-07 Force max component initial, final = 0.010324 9.90666e-08 Final line search alpha, max atom move = 0.5 4.95333e-08 Iterations, force evaluations = 724 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.641 | 3.641 | 3.641 | 0.0 | 96.92 Neigh | 0.0016 | 0.0016 | 0.0016 | 0.0 | 0.04 Comm | 0.029469 | 0.029469 | 0.029469 | 0.0 | 0.78 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.02 Other | | 0.08386 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44561 ave 44561 max 44561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44561 Ave neighs/atom = 384.147 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46039 -19.285512 -19.285512 -0.97346375 0.73479241 -1.0839079 -2.5712757 -19.285512 0 46100 -19.285517 -19.285517 0.074184367 0.073912518 0.11229605 0.036344534 -19.285517 0 46200 -19.285517 -19.285517 -0.00090504937 -0.029032436 0.023760864 0.0025564244 -19.285517 0 46300 -19.285517 -19.285517 -0.0033602298 -0.0070680514 0.0057887487 -0.0088013867 -19.285517 0 46400 -19.285517 -19.285517 -0.0012932268 -0.0052313717 -0.0023054447 0.003657136 -19.285517 0 46500 -19.285517 -19.285517 -0.00094689604 -0.0015606197 -0.0029748556 0.0016947872 -19.285517 0 46568 -19.285517 -19.285517 3.1053944e-05 -0.00026349782 -0.00050082341 0.00085748306 -19.285517 0 Loop time of 2.74218 on 1 procs for 529 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2855120838 -19.285516815 -19.285516815 Force two-norm initial, final = 0.0123021 4.59977e-06 Force max component initial, final = 0.0108035 3.60283e-06 Final line search alpha, max atom move = 1 3.60283e-06 Iterations, force evaluations = 529 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6556 | 2.6556 | 2.6556 | 0.0 | 96.84 Neigh | 0.003202 | 0.003202 | 0.003202 | 0.0 | 0.12 Comm | 0.021606 | 0.021606 | 0.021606 | 0.0 | 0.79 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.02 Other | | 0.06118 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44497 ave 44497 max 44497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44497 Ave neighs/atom = 383.595 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46568 -19.286357 -19.286357 -1.0149291 0.7772928 -1.1424466 -2.6796335 -19.286357 0 46600 -19.286362 -19.286362 -0.27855469 -0.35610104 -0.34467023 -0.13489281 -19.286362 0 46700 -19.286362 -19.286362 -0.0028610681 -0.0021170177 -0.0028568991 -0.0036092875 -19.286362 0 46800 -19.286362 -19.286362 0.0041134411 0.0016123953 0.0062966259 0.0044313022 -19.286362 0 46900 -19.286362 -19.286362 -0.00044846385 -0.00032505322 -0.00070193314 -0.0003184052 -19.286362 0 46933 -19.286362 -19.286362 1.4608413e-07 5.6103225e-07 2.6002622e-07 -3.8280609e-07 -19.286362 0 Loop time of 1.87741 on 1 procs for 365 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2863568645 -19.286362014 -19.286362014 Force two-norm initial, final = 0.0128531 5.53931e-08 Force max component initial, final = 0.0112584 1.23142e-08 Final line search alpha, max atom move = 0.5 6.15709e-09 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8185 | 1.8185 | 1.8185 | 0.0 | 96.86 Neigh | 0.001653 | 0.001653 | 0.001653 | 0.0 | 0.09 Comm | 0.014881 | 0.014881 | 0.014881 | 0.0 | 0.79 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.02 Other | | 0.04196 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44193 ave 44193 max 44193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44193 Ave neighs/atom = 380.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46933 -19.287235 -19.287235 -1.0544326 0.82078735 -1.1997795 -2.7843056 -19.287235 0 47000 -19.287241 -19.287241 -0.079079643 -0.15257668 -0.079232814 -0.0054294347 -19.287241 0 47100 -19.287241 -19.287241 -0.0049639882 -0.0041422945 -0.011661469 0.00091179907 -19.287241 0 47200 -19.287241 -19.287241 -0.0015697639 -0.0019695512 -0.0029211147 0.00018137405 -19.287241 0 47296 -19.287241 -19.287241 1.8918977e-06 6.6407218e-06 -1.0085208e-06 4.3492194e-08 -19.287241 0 Loop time of 1.87311 on 1 procs for 363 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2872353485 -19.2872409191 -19.2872409191 Force two-norm initial, final = 0.0133891 2.98133e-07 Force max component initial, final = 0.0116979 5.80007e-08 Final line search alpha, max atom move = 0.5 2.90004e-08 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8144 | 1.8144 | 1.8144 | 0.0 | 96.87 Neigh | 0.0016367 | 0.0016367 | 0.0016367 | 0.0 | 0.09 Comm | 0.014841 | 0.014841 | 0.014841 | 0.0 | 0.79 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.02 Other | | 0.04186 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44209 ave 44209 max 44209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44209 Ave neighs/atom = 381.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47296 -19.288146 -19.288146 -1.0916955 0.86451781 -1.2573629 -2.8822415 -19.288146 0 47300 -19.288147 -19.288147 -1.6933676 -2.1483325 0.97803289 -3.9098032 -19.288147 0 47400 -19.288152 -19.288152 -0.020655219 -0.066685739 -0.078996651 0.083716733 -19.288152 0 47500 -19.288152 -19.288152 -0.0062025848 0.0054965284 -0.0039316046 -0.020172678 -19.288152 0 47600 -19.288152 -19.288152 0.015798702 0.015176076 0.010806953 0.021413077 -19.288152 0 47700 -19.288152 -19.288152 0.00022830573 -0.0021644005 0.0029904787 -0.00014116103 -19.288152 0 47800 -19.288152 -19.288152 -0.0022831687 -0.0039380433 -0.0026204579 -0.0002910048 -19.288152 0 47900 -19.288152 -19.288152 -0.0031373438 -0.0014380727 -0.0025391167 -0.0054348419 -19.288152 0 48000 -19.288152 -19.288152 -0.00077691608 -0.00084494349 -0.0069804921 0.0054946873 -19.288152 0 48024 -19.288152 -19.288152 -0.0011879563 -0.00093684024 -0.0012056414 -0.0014213873 -19.288152 0 Loop time of 3.74772 on 1 procs for 728 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2881458286 -19.2881518103 -19.2881518103 Force two-norm initial, final = 0.0139007 9.16336e-06 Force max component initial, final = 0.012109 5.97162e-06 Final line search alpha, max atom move = 1 5.97162e-06 Iterations, force evaluations = 728 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.632 | 3.632 | 3.632 | 0.0 | 96.91 Neigh | 0.001605 | 0.001605 | 0.001605 | 0.0 | 0.04 Comm | 0.029567 | 0.029567 | 0.029567 | 0.0 | 0.79 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.00 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.02 Other | | 0.08369 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44177 ave 44177 max 44177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44177 Ave neighs/atom = 380.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48024 -19.289086 -19.289086 -1.1277288 0.90780657 -1.3158256 -2.9751675 -19.289086 0 48100 -19.289093 -19.289093 0.0042960978 0.023115869 -0.0026296574 -0.0075979182 -19.289093 0 48200 -19.289093 -19.289093 -0.011009766 -0.0093619581 -0.017217218 -0.0064501214 -19.289093 0 48300 -19.289093 -19.289093 0.00072599316 0.00049690248 0.0013412303 0.00033984668 -19.289093 0 48400 -19.289093 -19.289093 -5.0617801e-05 -6.049251e-05 0.00015079839 -0.00024215929 -19.289093 0 48500 -19.289093 -19.289093 -3.3968702e-05 -3.7397446e-05 -3.5924236e-05 -2.8584425e-05 -19.289093 0 48600 -19.289093 -19.289093 -8.4189136e-06 -4.3259157e-06 -4.031408e-05 1.9383255e-05 -19.289093 0 48700 -19.289093 -19.289093 9.4176374e-06 1.1181332e-05 -5.3455346e-06 2.2417115e-05 -19.289093 0 48730 -19.289093 -19.289093 -9.6091174e-09 -8.9782137e-09 -1.2861452e-08 -6.9876863e-09 -19.289093 0 Loop time of 3.64735 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2890864041 -19.2890927861 -19.2890927861 Force two-norm initial, final = 0.0143945 5.56597e-09 Force max component initial, final = 0.012499 1.76277e-09 Final line search alpha, max atom move = 0.5 8.81384e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5346 | 3.5346 | 3.5346 | 0.0 | 96.91 Neigh | 0.0016079 | 0.0016079 | 0.0016079 | 0.0 | 0.04 Comm | 0.028833 | 0.028833 | 0.028833 | 0.0 | 0.79 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.02 Other | | 0.08148 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44177 ave 44177 max 44177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44177 Ave neighs/atom = 380.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48730 -19.290055 -19.290055 -1.1587361 0.95349618 -1.3714741 -3.0582305 -19.290055 0 48800 -19.290062 -19.290062 -0.039502027 -0.053511468 -0.059561866 -0.0054327459 -19.290062 0 48900 -19.290062 -19.290062 0.0021289965 0.0094922865 -0.026823714 0.023718417 -19.290062 0 49000 -19.290062 -19.290062 0.005639526 0.0052546754 0.0032439245 0.008419978 -19.290062 0 49100 -19.290062 -19.290062 -0.00054076255 -0.0036756985 -0.0019876216 0.0040410325 -19.290062 0 49200 -19.290062 -19.290062 8.4452083e-05 0.000165034 0.00014990255 -6.15803e-05 -19.290062 0 49300 -19.290062 -19.290062 -9.6252455e-07 -1.5419268e-06 -1.7339262e-06 3.882794e-07 -19.290062 0 49400 -19.290062 -19.290062 6.2288403e-07 9.2825937e-07 8.8312657e-07 5.7266148e-08 -19.290062 0 49432 -19.290062 -19.290062 2.2224326e-08 2.2728248e-08 1.8442644e-08 2.5502087e-08 -19.290062 0 Loop time of 3.63458 on 1 procs for 702 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2900549797 -19.2900617478 -19.2900617478 Force two-norm initial, final = 0.0148501 3.29906e-10 Force max component initial, final = 0.0128475 1.07134e-10 Final line search alpha, max atom move = 1 1.07134e-10 Iterations, force evaluations = 702 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5209 | 3.5209 | 3.5209 | 0.0 | 96.87 Neigh | 0.0032883 | 0.0032883 | 0.0032883 | 0.0 | 0.09 Comm | 0.0288 | 0.0288 | 0.0288 | 0.0 | 0.79 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.02 Other | | 0.0808 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44177 ave 44177 max 44177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44177 Ave neighs/atom = 380.836 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49432 -19.291049 -19.291049 -1.1880473 0.99878583 -1.4278439 -3.1350839 -19.291049 0 49500 -19.291056 -19.291056 -0.030927476 -0.18807286 -0.042480081 0.13777052 -19.291056 0 49600 -19.291056 -19.291056 -0.00048738735 0.00126415 -0.0020417753 -0.00068453673 -19.291056 0 49700 -19.291056 -19.291056 -0.00017102162 -0.00077107646 1.3748136e-05 0.00024426347 -19.291056 0 49800 -19.291056 -19.291056 -0.00031295883 -4.1522901e-05 9.6967228e-05 -0.00099432082 -19.291056 0 49809 -19.291056 -19.291056 -3.552415e-06 -3.1449808e-05 -2.101855e-05 4.1811113e-05 -19.291056 0 Loop time of 1.96878 on 1 procs for 377 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2910492542 -19.291056385 -19.291056385 Force two-norm initial, final = 0.0152836 3.02688e-07 Force max component initial, final = 0.0131699 1.75643e-07 Final line search alpha, max atom move = 1 1.75643e-07 Iterations, force evaluations = 377 753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9058 | 1.9058 | 1.9058 | 0.0 | 96.80 Neigh | 0.0032158 | 0.0032158 | 0.0032158 | 0.0 | 0.16 Comm | 0.015614 | 0.015614 | 0.015614 | 0.0 | 0.79 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.02 Other | | 0.04376 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44177 ave 44177 max 44177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44177 Ave neighs/atom = 380.836 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49809 -19.292067 -19.292067 -1.2142188 1.0445868 -1.4836492 -3.2035939 -19.292067 0 49900 -19.292074 -19.292074 0.058329273 0.083268645 -0.0093092175 0.10102839 -19.292074 0 50000 -19.292074 -19.292074 0.0011230499 0.0051809897 0.0055876176 -0.0073994575 -19.292074 0 50100 -19.292074 -19.292074 -0.0066344905 -0.0074079935 -0.0049404478 -0.0075550302 -19.292074 0 50123 -19.292074 -19.292074 0.00018256646 -0.0010018348 -0.0013006303 0.0028501644 -19.292074 0 Loop time of 1.62776 on 1 procs for 314 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.292066693 -19.2920741581 -19.2920741581 Force two-norm initial, final = 0.0156862 1.47693e-05 Force max component initial, final = 0.0134573 1.19727e-05 Final line search alpha, max atom move = 1 1.19727e-05 Iterations, force evaluations = 314 627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5749 | 1.5749 | 1.5749 | 0.0 | 96.75 Neigh | 0.0032458 | 0.0032458 | 0.0032458 | 0.0 | 0.20 Comm | 0.012938 | 0.012938 | 0.012938 | 0.0 | 0.79 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.02 Other | | 0.03637 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43793 ave 43793 max 43793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43793 Ave neighs/atom = 377.526 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50123 -19.293105 -19.293105 -1.2367662 1.0899783 -1.539993 -3.2602839 -19.293105 0 50200 -19.293112 -19.293112 -0.12950876 0.046225653 -0.11318371 -0.32156824 -19.293112 0 50300 -19.293112 -19.293112 -0.067317053 -0.057234557 -0.011871118 -0.13284548 -19.293112 0 50400 -19.293112 -19.293112 -0.01045391 -0.0080872775 -0.033273583 0.0099991305 -19.293112 0 50500 -19.293112 -19.293112 0.002463607 -2.6306329e-06 0.00056987021 0.0068235813 -19.293112 0 50600 -19.293112 -19.293112 -0.00056335141 0.00078662536 0.0004753218 -0.0029520014 -19.293112 0 50640 -19.293112 -19.293112 -0.00013478382 -0.00051411528 -0.00043905967 0.0005488235 -19.293112 0 Loop time of 2.66264 on 1 procs for 517 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2931045026 -19.2931122851 -19.2931122851 Force two-norm initial, final = 0.0160466 3.7252e-06 Force max component initial, final = 0.0136949 2.30537e-06 Final line search alpha, max atom move = 1 2.30537e-06 Iterations, force evaluations = 517 1033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5783 | 2.5783 | 2.5783 | 0.0 | 96.83 Neigh | 0.0031414 | 0.0031414 | 0.0031414 | 0.0 | 0.12 Comm | 0.021203 | 0.021203 | 0.021203 | 0.0 | 0.80 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.02 Other | | 0.05942 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43825 ave 43825 max 43825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43825 Ave neighs/atom = 377.802 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50640 -19.29416 -19.29416 -1.2561378 1.1374007 -1.5934176 -3.3123964 -19.29416 0 50700 -19.294168 -19.294168 0.051194166 -0.12722299 0.14906032 0.13174517 -19.294168 0 50800 -19.294168 -19.294168 0.0061275566 0.0038730528 0.0068875131 0.0076221038 -19.294168 0 50813 -19.294168 -19.294168 -0.00073505131 -0.00040000308 -0.00096740624 -0.0008377446 -19.294168 0 Loop time of 0.892799 on 1 procs for 173 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2941596877 -19.2941677187 -19.2941677187 Force two-norm initial, final = 0.0163883 8.19681e-06 Force max component initial, final = 0.0139134 4.06339e-06 Final line search alpha, max atom move = 1 4.06339e-06 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86226 | 0.86226 | 0.86226 | 0.0 | 96.58 Neigh | 0.0031931 | 0.0031931 | 0.0031931 | 0.0 | 0.36 Comm | 0.0073004 | 0.0073004 | 0.0073004 | 0.0 | 0.82 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Other | | 0.01985 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43841 ave 43841 max 43841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43841 Ave neighs/atom = 377.94 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50813 -19.295229 -19.295229 -1.2717278 1.1849358 -1.6472055 -3.3529137 -19.295229 0 50900 -19.295237 -19.295237 -0.051504365 0.022537292 -0.072217395 -0.10483299 -19.295237 0 51000 -19.295237 -19.295237 -0.054869135 0.013277445 -0.064888422 -0.11299643 -19.295237 0 51100 -19.295237 -19.295237 -0.017191951 -0.050650262 0.0078190337 -0.0087446256 -19.295237 0 51200 -19.295237 -19.295237 7.6587391e-05 0.01730811 0.004526778 -0.021605126 -19.295237 0 51300 -19.295237 -19.295237 -0.00079392858 -0.00011475579 -0.0011825028 -0.0010845271 -19.295237 0 51330 -19.295237 -19.295237 -3.8444565e-05 0.00069929973 -0.00047744069 -0.00033719274 -19.295237 0 Loop time of 2.65443 on 1 procs for 517 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2952288602 -19.2952371371 -19.2952371371 Force two-norm initial, final = 0.0166897 5.2477e-06 Force max component initial, final = 0.014083 2.93705e-06 Final line search alpha, max atom move = 1 2.93705e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.57 | 2.57 | 2.57 | 0.0 | 96.82 Neigh | 0.0031958 | 0.0031958 | 0.0031958 | 0.0 | 0.12 Comm | 0.021166 | 0.021166 | 0.021166 | 0.0 | 0.80 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.02 Other | | 0.0595 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43841 ave 43841 max 43841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43841 Ave neighs/atom = 377.94 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51330 -19.296309 -19.296309 -1.2817427 1.2340406 -1.6989599 -3.3803088 -19.296309 0 51400 -19.296317 -19.296317 0.19692361 -0.027560783 0.33694127 0.28139033 -19.296317 0 51500 -19.296317 -19.296317 0.012218993 -0.010830866 0.01062522 0.036862626 -19.296317 0 51600 -19.296317 -19.296317 0.00020850493 0.00036101945 0.00024609259 1.8402751e-05 -19.296317 0 51697 -19.296317 -19.296317 -1.8135674e-06 -6.1967317e-05 4.7207377e-05 9.3192374e-06 -19.296317 0 Loop time of 1.88686 on 1 procs for 367 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2963085112 -19.2963169217 -19.2963169217 Force two-norm initial, final = 0.016943 3.65756e-07 Force max component initial, final = 0.0141976 2.60252e-07 Final line search alpha, max atom move = 1 2.60252e-07 Iterations, force evaluations = 367 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8261 | 1.8261 | 1.8261 | 0.0 | 96.78 Neigh | 0.0032582 | 0.0032582 | 0.0032582 | 0.0 | 0.17 Comm | 0.015113 | 0.015113 | 0.015113 | 0.0 | 0.80 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.02 Other | | 0.04204 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43841 ave 43841 max 43841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43841 Ave neighs/atom = 377.94 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51697 -19.297395 -19.297395 -1.2876987 1.2817386 -1.7493486 -3.3954859 -19.297395 0 51700 -19.297395 -19.297395 0.34732299 -0.60808271 0.90196831 0.74808338 -19.297395 0 51800 -19.297403 -19.297403 0.0072747989 0.0056806992 -0.0033117959 0.019455493 -19.297403 0 51900 -19.297403 -19.297403 0.026121421 0.0098679288 0.059497561 0.008998775 -19.297403 0 52000 -19.297403 -19.297403 0.0023020274 0.0022050545 0.00064277479 0.004058253 -19.297403 0 52100 -19.297403 -19.297403 -0.00033510136 -0.00023221773 -0.00042990458 -0.00034318178 -19.297403 0 52200 -19.297403 -19.297403 8.0747412e-05 5.1999655e-05 4.497952e-05 0.00014526306 -19.297403 0 52300 -19.297403 -19.297403 -0.00017180898 -0.00015138419 -0.00015673591 -0.00020730685 -19.297403 0 52400 -19.297403 -19.297403 -2.0412761e-07 3.0170277e-07 4.4657001e-07 -1.3606556e-06 -19.297403 0 52403 -19.297403 -19.297403 -1.7488611e-08 -2.3024957e-08 -8.718475e-09 -2.07224e-08 -19.297403 0 Loop time of 3.65393 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2973946281 -19.2974031449 -19.2974031449 Force two-norm initial, final = 0.0171503 1.00342e-08 Force max component initial, final = 0.0142608 2.07692e-09 Final line search alpha, max atom move = 0.5 1.03846e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5394 | 3.5394 | 3.5394 | 0.0 | 96.87 Neigh | 0.0031831 | 0.0031831 | 0.0031831 | 0.0 | 0.09 Comm | 0.02888 | 0.02888 | 0.02888 | 0.0 | 0.79 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.02 Other | | 0.08169 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43825 ave 43825 max 43825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43825 Ave neighs/atom = 377.802 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52403 -19.298483 -19.298483 -1.4385576 1.2504814 -1.8072494 -3.7589047 -19.298483 0 52500 -19.298492 -19.298492 0.072464105 0.011488328 0.18299727 0.022906718 -19.298492 0 52600 -19.298493 -19.298493 -0.039910418 -0.058674823 -0.0015413947 -0.059515036 -19.298493 0 52700 -19.298493 -19.298493 -0.0056233577 -0.0065437751 -0.0045794292 -0.0057468687 -19.298493 0 52800 -19.298493 -19.298493 3.7542236e-05 7.1497069e-05 8.3492632e-06 3.2780377e-05 -19.298493 0 52900 -19.298493 -19.298493 6.8744967e-05 -1.7313157e-05 0.00014902122 7.4526841e-05 -19.298493 0 53000 -19.298493 -19.298493 5.7201846e-07 -1.5309663e-06 1.7845406e-06 1.4624811e-06 -19.298493 0 53100 -19.298493 -19.298493 2.0059701e-08 3.7259366e-08 8.4101353e-09 1.4509601e-08 -19.298493 0 53120 -19.298493 -19.298493 3.0700073e-09 -3.1537996e-08 7.7625263e-09 3.2985491e-08 -19.298493 0 Loop time of 3.6789 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2984830777 -19.2984925601 -19.2984925601 Force two-norm initial, final = 0.0185055 2.05283e-10 Force max component initial, final = 0.0157866 1.38533e-10 Final line search alpha, max atom move = 1 1.38533e-10 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5614 | 3.5614 | 3.5614 | 0.0 | 96.81 Neigh | 0.0048718 | 0.0048718 | 0.0048718 | 0.0 | 0.13 Comm | 0.029409 | 0.029409 | 0.029409 | 0.0 | 0.80 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.00 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.02 Other | | 0.08242 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43617 ave 43617 max 43617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43617 Ave neighs/atom = 376.009 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53120 -19.299573 -19.299573 -1.2864037 1.3816089 -1.8484009 -3.3924192 -19.299573 0 53200 -19.299582 -19.299582 0.17977718 0.16280805 0.11501147 0.26151201 -19.299582 0 53300 -19.299582 -19.299582 -0.073153544 -0.072184158 -0.068467728 -0.078808746 -19.299582 0 53400 -19.299582 -19.299582 0.042093087 0.0170983 0.052430893 0.056750069 -19.299582 0 53500 -19.299582 -19.299582 -0.020046958 -0.019582684 -0.025256306 -0.015301883 -19.299582 0 53600 -19.299582 -19.299582 -0.0013377179 -0.0091831686 -0.0088717411 0.014041756 -19.299582 0 53700 -19.299582 -19.299582 -0.0063047068 -0.0066932899 -0.0062356505 -0.00598518 -19.299582 0 53800 -19.299582 -19.299582 -0.0010089186 -0.00041229703 -0.0015419848 -0.0010724738 -19.299582 0 53855 -19.299582 -19.299582 -6.5033521e-06 4.0872454e-05 -4.3275977e-05 -1.7106534e-05 -19.299582 0 Loop time of 3.78239 on 1 procs for 735 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2995734752 -19.2995820201 -19.2995820201 Force two-norm initial, final = 0.0174558 5.82032e-07 Force max component initial, final = 0.0142468 1.81739e-07 Final line search alpha, max atom move = 0.5 9.08693e-08 Iterations, force evaluations = 735 1469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6637 | 3.6637 | 3.6637 | 0.0 | 96.86 Neigh | 0.0031953 | 0.0031953 | 0.0031953 | 0.0 | 0.08 Comm | 0.030022 | 0.030022 | 0.030022 | 0.0 | 0.79 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.00 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.02 Other | | 0.08468 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43617 ave 43617 max 43617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43617 Ave neighs/atom = 376.009 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53855 -19.300656 -19.300656 -1.2761654 1.4313598 -1.8943974 -3.3654587 -19.300656 0 53900 -19.300664 -19.300664 -0.19337529 -0.16506732 -0.20775644 -0.2073021 -19.300664 0 54000 -19.300664 -19.300664 -0.045354757 -0.027250337 -0.052639028 -0.056174905 -19.300664 0 54100 -19.300664 -19.300664 0.005252977 0.0062726877 0.0075985612 0.0018876821 -19.300664 0 54200 -19.300664 -19.300664 0.00088852189 -0.0026538291 0.00063793477 0.00468146 -19.300664 0 54300 -19.300664 -19.300664 0.00049701898 0.002778662 -0.00084321949 -0.00044438554 -19.300664 0 54400 -19.300664 -19.300664 -0.00037654613 -0.00066189095 0.00035537209 -0.00082311953 -19.300664 0 54500 -19.300664 -19.300664 -0.00031653099 -0.0003002057 -0.00027206819 -0.00037731909 -19.300664 0 54600 -19.300664 -19.300664 -2.9345374e-05 -5.9469749e-05 -4.6501177e-05 1.7934804e-05 -19.300664 0 54700 -19.300664 -19.300664 1.955678e-06 1.0807285e-06 1.0370436e-06 3.749262e-06 -19.300664 0 54750 -19.300664 -19.300664 7.4045321e-07 6.6692855e-07 7.695863e-07 7.8484479e-07 -19.300664 0 Loop time of 4.60357 on 1 procs for 895 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3006557061 -19.3006641496 -19.3006641496 Force two-norm initial, final = 0.0175177 5.52312e-09 Force max component initial, final = 0.0141331 3.29594e-09 Final line search alpha, max atom move = 1 3.29594e-09 Iterations, force evaluations = 895 1787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4595 | 4.4595 | 4.4595 | 0.0 | 96.87 Neigh | 0.0032799 | 0.0032799 | 0.0032799 | 0.0 | 0.07 Comm | 0.036515 | 0.036515 | 0.036515 | 0.0 | 0.79 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.02 Other | | 0.1032 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43617 ave 43617 max 43617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43617 Ave neighs/atom = 376.009 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54750 -19.301725 -19.301725 -1.259731 1.4812868 -1.9381865 -3.3222932 -19.301725 0 54800 -19.301733 -19.301733 -0.0073436048 0.033590609 -0.088215696 0.032594273 -19.301733 0 54900 -19.301734 -19.301734 0.013772497 0.036323593 0.034361272 -0.029367373 -19.301734 0 55000 -19.301734 -19.301734 0.014460676 -0.039971039 0.058384541 0.024968525 -19.301734 0 55100 -19.301734 -19.301734 0.010908954 -0.00094747869 0.023682874 0.0099914677 -19.301734 0 55200 -19.301734 -19.301734 0.0038510757 0.0023411447 0.0058150698 0.0033970127 -19.301734 0 55300 -19.301734 -19.301734 -2.5480273e-05 -0.00082143001 -0.00078639006 0.0015313793 -19.301734 0 55356 -19.301734 -19.301734 0.0010968861 0.0013872803 0.00077104781 0.00113233 -19.301734 0 Loop time of 3.12791 on 1 procs for 606 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3017253869 -19.301733653 -19.301733653 Force two-norm initial, final = 0.0175244 8.21561e-06 Force max component initial, final = 0.0139513 5.82521e-06 Final line search alpha, max atom move = 1 5.82521e-06 Iterations, force evaluations = 606 1211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0276 | 3.0276 | 3.0276 | 0.0 | 96.79 Neigh | 0.0032098 | 0.0032098 | 0.0032098 | 0.0 | 0.10 Comm | 0.025352 | 0.025352 | 0.025352 | 0.0 | 0.81 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.00 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.02 Other | | 0.07101 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43617 ave 43617 max 43617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43617 Ave neighs/atom = 376.009 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55356 -19.302777 -19.302777 -1.2356346 1.532799 -1.9788792 -3.2608235 -19.302777 0 55400 -19.302785 -19.302785 -0.091073585 -0.27735137 -0.18447971 0.18861033 -19.302785 0 55500 -19.302785 -19.302785 0.005989546 0.0048548959 0.0053825729 0.0077311693 -19.302785 0 55600 -19.302785 -19.302785 -0.00011968051 0.00074584285 0.0012208296 -0.002325714 -19.302785 0 55638 -19.302785 -19.302785 -0.00011220881 -0.00017463272 -0.00018226935 2.0275657e-05 -19.302785 0 Loop time of 1.44622 on 1 procs for 282 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3027768656 -19.3027848767 -19.3027848767 Force two-norm initial, final = 0.0174711 1.36575e-06 Force max component initial, final = 0.0136927 7.65368e-07 Final line search alpha, max atom move = 1 7.65368e-07 Iterations, force evaluations = 282 563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3995 | 1.3995 | 1.3995 | 0.0 | 96.77 Neigh | 0.0016229 | 0.0016229 | 0.0016229 | 0.0 | 0.11 Comm | 0.011815 | 0.011815 | 0.011815 | 0.0 | 0.82 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Other | | 0.033 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43617 ave 43617 max 43617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43617 Ave neighs/atom = 376.009 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55638 -19.303804 -19.303804 -1.2068925 1.581416 -2.0186798 -3.1834137 -19.303804 0 55700 -19.303812 -19.303812 0.04043967 0.11861135 0.0083369021 -0.0056292417 -19.303812 0 55800 -19.303812 -19.303812 -0.00071572441 -0.016701418 0.01282337 0.001730875 -19.303812 0 55900 -19.303812 -19.303812 -0.0096528047 -0.0048607704 -0.015338756 -0.0087588873 -19.303812 0 56000 -19.303812 -19.303812 -0.016101371 -0.0023429562 -0.024908826 -0.02105233 -19.303812 0 56100 -19.303812 -19.303812 -0.00026030786 -0.0010602198 0.0004136906 -0.0001343944 -19.303812 0 56200 -19.303812 -19.303812 -1.0468339e-07 7.0989731e-07 -1.6757788e-06 6.5183133e-07 -19.303812 0 56300 -19.303812 -19.303812 9.6713753e-07 -9.1035616e-07 1.0733018e-06 2.7384669e-06 -19.303812 0 56400 -19.303812 -19.303812 -7.6574708e-08 -7.6243523e-08 -6.0680432e-08 -9.2800169e-08 -19.303812 0 56457 -19.303812 -19.303812 -1.0122995e-08 -1.18882e-08 -3.7691842e-09 -1.4711601e-08 -19.303812 0 Loop time of 4.21295 on 1 procs for 819 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3038041416 -19.3038118103 -19.3038118103 Force two-norm initial, final = 0.0173658 8.10865e-11 Force max component initial, final = 0.0133672 6.17747e-11 Final line search alpha, max atom move = 1 6.17747e-11 Iterations, force evaluations = 819 1635 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0811 | 4.0811 | 4.0811 | 0.0 | 96.87 Neigh | 0.0016439 | 0.0016439 | 0.0016439 | 0.0 | 0.04 Comm | 0.033983 | 0.033983 | 0.033983 | 0.0 | 0.81 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.02 Other | | 0.09541 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43617 ave 43617 max 43617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43617 Ave neighs/atom = 376.009 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56457 -19.304801 -19.304801 -1.169487 1.6316684 -2.0544335 -3.0856957 -19.304801 0 56500 -19.304808 -19.304808 -0.3627512 -0.3966792 -0.79377134 0.10219695 -19.304808 0 56600 -19.304808 -19.304808 0.0036610567 -0.011310552 0.00086807967 0.021425642 -19.304808 0 56700 -19.304808 -19.304808 0.058646762 0.030222185 0.059228889 0.086489211 -19.304808 0 56800 -19.304808 -19.304808 0.038033312 0.03462562 0.042456919 0.037017398 -19.304808 0 56900 -19.304808 -19.304808 0.0011639466 -0.002628734 0.0053871693 0.00073340456 -19.304808 0 57000 -19.304808 -19.304808 -0.0029644453 -0.0015777743 -0.0028208599 -0.0044947018 -19.304808 0 57100 -19.304808 -19.304808 0.002452814 0.0031345423 0.0019463558 0.0022775439 -19.304808 0 57163 -19.304808 -19.304808 -1.7111588e-07 -1.9498033e-07 -8.0526054e-07 4.8689323e-07 -19.304808 0 Loop time of 3.62128 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3048008435 -19.3048080934 -19.3048080934 Force two-norm initial, final = 0.0171976 4.07558e-07 Force max component initial, final = 0.0129564 1.01593e-07 Final line search alpha, max atom move = 0.5 5.07966e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.504 | 3.504 | 3.504 | 0.0 | 96.76 Neigh | 0.0050457 | 0.0050457 | 0.0050457 | 0.0 | 0.14 Comm | 0.029506 | 0.029506 | 0.029506 | 0.0 | 0.81 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.02 Other | | 0.08196 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43617 ave 43617 max 43617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43617 Ave neighs/atom = 376.009 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57163 -19.30576 -19.30576 -1.1244918 1.681488 -2.0871821 -2.9677812 -19.30576 0 57200 -19.305767 -19.305767 -0.0061307363 -0.067628131 0.019956189 0.029279734 -19.305767 0 57300 -19.305767 -19.305767 0.014899639 0.025036588 0.01653377 0.0031285592 -19.305767 0 57400 -19.305767 -19.305767 -0.00018284192 -0.0033475709 0.0020779335 0.00072111159 -19.305767 0 57500 -19.305767 -19.305767 -0.00095327782 -0.00034926073 -0.0018763742 -0.00063419855 -19.305767 0 57514 -19.305767 -19.305767 -0.00099592654 -0.001003419 -0.0012667014 -0.00071765921 -19.305767 0 Loop time of 1.81831 on 1 procs for 351 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3057602767 -19.3057670298 -19.3057670298 Force two-norm initial, final = 0.01697 1.11482e-05 Force max component initial, final = 0.0124609 5.31853e-06 Final line search alpha, max atom move = 1 5.31853e-06 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.757 | 1.757 | 1.757 | 0.0 | 96.63 Neigh | 0.0048528 | 0.0048528 | 0.0048528 | 0.0 | 0.27 Comm | 0.01487 | 0.01487 | 0.01487 | 0.0 | 0.82 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.02 Other | | 0.04119 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43617 ave 43617 max 43617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43617 Ave neighs/atom = 376.009 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57514 -19.306676 -19.306676 -1.1478448 1.5531541 -2.1557987 -2.8408897 -19.306676 0 57600 -19.306682 -19.306682 0.015256856 0.048273085 -0.031381101 0.028878586 -19.306682 0 57700 -19.306683 -19.306683 -0.015423787 0.024056704 -0.064789245 -0.0055388204 -19.306683 0 57800 -19.306683 -19.306683 -0.0033297544 0.010546083 -0.015859114 -0.0046762325 -19.306683 0 57900 -19.306683 -19.306683 0.00066354328 0.0021785484 0.0010987958 -0.0012867144 -19.306683 0 58000 -19.306683 -19.306683 -0.00017125438 -7.9385751e-05 -0.00057361606 0.00013923866 -19.306683 0 58100 -19.306683 -19.306683 1.4479966e-05 3.286337e-05 1.0943603e-05 -3.6707475e-07 -19.306683 0 58117 -19.306683 -19.306683 2.5065402e-06 2.7535753e-06 2.5101003e-06 2.255945e-06 -19.306683 0 Loop time of 3.10239 on 1 procs for 603 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3066763622 -19.3066825819 -19.3066825819 Force two-norm initial, final = 0.016501 2.30075e-08 Force max component initial, final = 0.0119278 1.15604e-08 Final line search alpha, max atom move = 1 1.15604e-08 Iterations, force evaluations = 603 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0048 | 3.0048 | 3.0048 | 0.0 | 96.86 Neigh | 0.001616 | 0.001616 | 0.001616 | 0.0 | 0.05 Comm | 0.025 | 0.025 | 0.025 | 0.0 | 0.81 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.02 Other | | 0.0703 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43617 ave 43617 max 43617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43617 Ave neighs/atom = 376.009 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58117 -19.307541 -19.307541 -1.0107013 1.7783177 -2.1424489 -2.6679726 -19.307541 0 58200 -19.307547 -19.307547 0.054580299 0.0090359884 0.12180119 0.032903721 -19.307547 0 58300 -19.307547 -19.307547 0.031335084 0.069942149 0.0018538051 0.022209299 -19.307547 0 58400 -19.307547 -19.307547 0.0074461732 0.00042006689 0.01702834 0.0048901127 -19.307547 0 58500 -19.307547 -19.307547 0.00066483087 0.00043386295 0.0017013213 -0.00014069166 -19.307547 0 58600 -19.307547 -19.307547 0.00052783769 0.001936623 -0.00013501245 -0.00021809751 -19.307547 0 58700 -19.307547 -19.307547 -0.000982652 -0.0004219428 -0.0028315147 0.00030550147 -19.307547 0 58800 -19.307547 -19.307547 -0.0005163627 -0.00086969696 -0.00023246795 -0.00044692319 -19.307547 0 58900 -19.307547 -19.307547 0.0005022122 0.00043272182 0.00010792935 0.00096598543 -19.307547 0 59000 -19.307547 -19.307547 7.6719953e-06 1.6527484e-05 2.6985548e-05 -2.0497047e-05 -19.307547 0 59100 -19.307547 -19.307547 -4.9949569e-08 -8.7109074e-09 7.6283452e-08 -2.1742125e-07 -19.307547 0 59200 -19.307547 -19.307547 -6.5046728e-08 -7.0441306e-08 -7.098111e-08 -5.3717769e-08 -19.307547 0 59300 -19.307547 -19.307547 1.2812514e-07 1.2084504e-07 1.2303561e-07 1.4049475e-07 -19.307547 0 59320 -19.307547 -19.307547 3.9954042e-08 5.2596469e-09 1.0106144e-08 1.0449633e-07 -19.307547 0 Loop time of 6.19007 on 1 procs for 1203 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.307541302 -19.3075468653 -19.3075468653 Force two-norm initial, final = 0.0163415 4.48112e-10 Force max component initial, final = 0.0112014 4.38728e-10 Final line search alpha, max atom move = 1 4.38728e-10 Iterations, force evaluations = 1203 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9937 | 5.9937 | 5.9937 | 0.0 | 96.83 Neigh | 0.0037529 | 0.0037529 | 0.0037529 | 0.0 | 0.06 Comm | 0.050382 | 0.050382 | 0.050382 | 0.0 | 0.81 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.02 Other | | 0.1409 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43617 ave 43617 max 43617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43617 Ave neighs/atom = 376.009 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59320 -19.308347 -19.308347 -0.9406835 1.8260876 -2.1638476 -2.4842905 -19.308347 0 59400 -19.308352 -19.308352 0.18943806 0.19308982 0.2832759 0.091948451 -19.308352 0 59500 -19.308352 -19.308352 0.0032027822 0.037846274 -0.055955944 0.027718016 -19.308352 0 59600 -19.308352 -19.308352 -0.0059660248 0.0012220636 -0.010792324 -0.0083278136 -19.308352 0 59700 -19.308352 -19.308352 0.0001356365 0.0012158897 0.0015677892 -0.0023767694 -19.308352 0 59800 -19.308352 -19.308352 0.00041296397 -0.00010399696 0.00064228629 0.00070060257 -19.308352 0 59900 -19.308352 -19.308352 -0.00015332085 -0.00017972808 -7.3331686e-05 -0.00020690279 -19.308352 0 59936 -19.308352 -19.308352 5.2759998e-06 5.6574939e-05 -8.7958206e-06 -3.1951119e-05 -19.308352 0 Loop time of 3.16936 on 1 procs for 616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3083470805 -19.3083519686 -19.3083519686 Force two-norm initial, final = 0.0159488 2.76135e-07 Force max component initial, final = 0.0104299 2.37506e-07 Final line search alpha, max atom move = 1 2.37506e-07 Iterations, force evaluations = 616 1231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0678 | 3.0678 | 3.0678 | 0.0 | 96.80 Neigh | 0.0031886 | 0.0031886 | 0.0031886 | 0.0 | 0.10 Comm | 0.025783 | 0.025783 | 0.025783 | 0.0 | 0.81 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.00 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.02 Other | | 0.07192 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43617 ave 43617 max 43617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43617 Ave neighs/atom = 376.009 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59936 -19.309086 -19.309086 -0.86181932 1.8727222 -2.1808732 -2.2773069 -19.309086 0 60000 -19.30909 -19.30909 0.022825588 0.0049354943 -0.016718944 0.080260213 -19.30909 0 60100 -19.30909 -19.30909 0.016325526 0.0030309248 0.047539398 -0.0015937432 -19.30909 0 60200 -19.30909 -19.30909 0.007282185 0.019554857 -0.0038235072 0.0061152054 -19.30909 0 60300 -19.30909 -19.30909 2.6509062e-05 -6.66209e-05 -2.5772348e-05 0.00017192043 -19.30909 0 60400 -19.30909 -19.30909 -6.8344771e-05 -7.7928807e-05 3.6825769e-05 -0.00016393128 -19.30909 0 60479 -19.30909 -19.30909 -0.00046794272 -0.00091587372 -0.00035653995 -0.00013141447 -19.30909 0 Loop time of 2.7874 on 1 procs for 543 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3090859795 -19.3090901601 -19.3090901601 Force two-norm initial, final = 0.0155128 4.16832e-06 Force max component initial, final = 0.0095607 3.84481e-06 Final line search alpha, max atom move = 1 3.84481e-06 Iterations, force evaluations = 543 1085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6994 | 2.6994 | 2.6994 | 0.0 | 96.84 Neigh | 0.0016222 | 0.0016222 | 0.0016222 | 0.0 | 0.06 Comm | 0.022587 | 0.022587 | 0.022587 | 0.0 | 0.81 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.00 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.02 Other | | 0.06324 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43617 ave 43617 max 43617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43617 Ave neighs/atom = 376.009 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60479 -19.30975 -19.30975 -0.77444609 1.9168262 -2.193576 -2.0465885 -19.30975 0 60500 -19.309753 -19.309753 -0.063353906 -0.32273677 0.099579085 0.03309597 -19.309753 0 60600 -19.309754 -19.309754 0.0081580988 0.0030701685 0.01417055 0.0072335782 -19.309754 0 60700 -19.309754 -19.309754 -0.0051562178 0.003269777 -0.012444003 -0.0062944271 -19.309754 0 60800 -19.309754 -19.309754 -2.8429437e-05 2.5162587e-05 -9.9592752e-05 -1.0858147e-05 -19.309754 0 60834 -19.309754 -19.309754 -1.649471e-07 -2.3365167e-07 -2.9518536e-08 -2.3167109e-07 -19.309754 0 Loop time of 1.82687 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.309750116 -19.3097535761 -19.3097535761 Force two-norm initial, final = 0.015043 6.14536e-08 Force max component initial, final = 0.00920896 1.23784e-08 Final line search alpha, max atom move = 0.5 6.18921e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7667 | 1.7667 | 1.7667 | 0.0 | 96.71 Neigh | 0.0032251 | 0.0032251 | 0.0032251 | 0.0 | 0.18 Comm | 0.014901 | 0.014901 | 0.014901 | 0.0 | 0.82 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.02 Other | | 0.04161 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43617 ave 43617 max 43617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43617 Ave neighs/atom = 376.009 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60834 -19.310332 -19.310332 -0.67707082 1.9609771 -2.2006435 -1.7915461 -19.310332 0 60900 -19.310334 -19.310334 0.00074660084 0.01080273 -0.015108533 0.0065456049 -19.310334 0 61000 -19.310334 -19.310334 -0.0024364137 -0.0050746327 -0.0015230047 -0.00071160374 -19.310334 0 61100 -19.310334 -19.310334 -0.00038550062 -0.00019500637 3.3388292e-05 -0.00099488378 -19.310334 0 61200 -19.310334 -19.310334 6.4543221e-05 0.00018122108 -3.4208113e-05 4.6616692e-05 -19.310334 0 61300 -19.310334 -19.310334 0.0001670134 8.7300494e-05 5.2515603e-05 0.0003612241 -19.310334 0 61400 -19.310334 -19.310334 1.0176514e-07 6.6712746e-08 1.1374528e-07 1.2483741e-07 -19.310334 0 61500 -19.310334 -19.310334 1.9941043e-08 -9.6677201e-09 6.138403e-08 8.1068178e-09 -19.310334 0 61562 -19.310334 -19.310334 -6.4523744e-11 -6.3441759e-11 -8.2964159e-12 -1.2183306e-10 -19.310334 0 Loop time of 3.75461 on 1 procs for 728 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3103315424 -19.3103342937 -19.3103342937 Force two-norm initial, final = 0.0145574 6.64119e-13 Force max component initial, final = 0.00923844 5.11466e-13 Final line search alpha, max atom move = 1 5.11466e-13 Iterations, force evaluations = 728 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6351 | 3.6351 | 3.6351 | 0.0 | 96.82 Neigh | 0.0032892 | 0.0032892 | 0.0032892 | 0.0 | 0.09 Comm | 0.030437 | 0.030437 | 0.030437 | 0.0 | 0.81 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.02 Other | | 0.08502 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43617 ave 43617 max 43617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43617 Ave neighs/atom = 376.009 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61562 -19.310822 -19.310822 -0.57111961 2.0020056 -2.2028947 -1.5124697 -19.310822 0 61600 -19.310824 -19.310824 0.0025906249 -0.053208143 0.022759446 0.038220572 -19.310824 0 61700 -19.310824 -19.310824 -0.0045006287 0.0085127188 0.0049487733 -0.026963378 -19.310824 0 61800 -19.310824 -19.310824 -0.00048593711 -0.0017257725 -0.0046697594 0.0049377206 -19.310824 0 61900 -19.310824 -19.310824 -0.0016536997 -0.0013915217 -0.00098276373 -0.0025868138 -19.310824 0 62000 -19.310824 -19.310824 0.00010367357 0.00017564276 0.00016286665 -2.7488689e-05 -19.310824 0 62010 -19.310824 -19.310824 0.00015129619 -6.564135e-05 -6.6603018e-05 0.00058613294 -19.310824 0 Loop time of 2.29876 on 1 procs for 448 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3108223336 -19.3108244146 -19.3108244146 Force two-norm initial, final = 0.0140734 2.58412e-06 Force max component initial, final = 0.00924772 2.46059e-06 Final line search alpha, max atom move = 1 2.46059e-06 Iterations, force evaluations = 448 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2257 | 2.2257 | 2.2257 | 0.0 | 96.82 Neigh | 0.0016208 | 0.0016208 | 0.0016208 | 0.0 | 0.07 Comm | 0.018775 | 0.018775 | 0.018775 | 0.0 | 0.82 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.02 Other | | 0.05216 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43617 ave 43617 max 43617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43617 Ave neighs/atom = 376.009 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62010 -19.311215 -19.311215 -0.45609197 2.0403736 -2.1998332 -1.2088162 -19.311215 0 62100 -19.311216 -19.311216 -0.00032951268 -0.0020343021 3.0591807e-05 0.0010151723 -19.311216 0 62200 -19.311216 -19.311216 -0.00024123151 -0.00018765246 -0.00033027102 -0.00020577106 -19.311216 0 62300 -19.311216 -19.311216 -8.30679e-06 -1.3776191e-05 -3.1027336e-06 -8.0414449e-06 -19.311216 0 62365 -19.311216 -19.311216 -9.2309942e-10 -2.2767119e-09 -9.7035457e-10 4.7776818e-10 -19.311216 0 Loop time of 1.84118 on 1 procs for 355 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3112146806 -19.3112161596 -19.3112161596 Force two-norm initial, final = 0.0136167 4.04839e-10 Force max component initial, final = 0.00923472 7.42991e-11 Final line search alpha, max atom move = 0.5 3.71496e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7822 | 1.7822 | 1.7822 | 0.0 | 96.80 Neigh | 0.0019779 | 0.0019779 | 0.0019779 | 0.0 | 0.11 Comm | 0.014927 | 0.014927 | 0.014927 | 0.0 | 0.81 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.02 Other | | 0.04168 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43617 ave 43617 max 43617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43617 Ave neighs/atom = 376.009 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62365 -19.311501 -19.311501 -0.33266914 2.0758615 -2.1910834 -0.88278554 -19.311501 0 62400 -19.311502 -19.311502 -0.0015243941 0.00030257803 0.0026562818 -0.0075320421 -19.311502 0 62500 -19.311502 -19.311502 -0.00087926379 -0.0011006783 -0.0019402096 0.00040309655 -19.311502 0 62600 -19.311502 -19.311502 6.2294096e-06 7.8502904e-06 1.0520139e-05 3.1779991e-07 -19.311502 0 62645 -19.311502 -19.311502 7.0920089e-07 1.760734e-06 1.340409e-06 -9.7354031e-07 -19.311502 0 Loop time of 1.44684 on 1 procs for 280 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.311500992 -19.3115019716 -19.3115019716 Force two-norm initial, final = 0.0132218 1.47899e-08 Force max component initial, final = 0.00919788 7.39092e-09 Final line search alpha, max atom move = 0.5 3.69546e-09 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4023 | 1.4023 | 1.4023 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01154 | 0.01154 | 0.01154 | 0.0 | 0.80 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.00 Modify | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Other | | 0.03272 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43617 ave 43617 max 43617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43617 Ave neighs/atom = 376.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62645 -19.311674 -19.311674 -0.20074566 2.1078509 -2.1767249 -0.53336295 -19.311674 0 62700 -19.311675 -19.311675 -0.014836047 0.001212777 -0.017521987 -0.028198931 -19.311675 0 62800 -19.311675 -19.311675 -0.0040528204 -0.012354826 0.00011573753 8.0627028e-05 -19.311675 0 62900 -19.311675 -19.311675 4.5790822e-06 -0.00012052752 2.7356441e-05 0.00010690833 -19.311675 0 62936 -19.311675 -19.311675 -0.00083035523 -0.0014532347 -0.0019406087 0.00090277776 -19.311675 0 Loop time of 1.49405 on 1 procs for 291 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3116740097 -19.3116746266 -19.3116746266 Force two-norm initial, final = 0.0129229 1.103e-05 Force max component initial, final = 0.00913752 8.14666e-06 Final line search alpha, max atom move = 1 8.14666e-06 Iterations, force evaluations = 291 581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.448 | 1.448 | 1.448 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011961 | 0.011961 | 0.011961 | 0.0 | 0.80 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.02 Other | | 0.03378 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43534 ave 43534 max 43534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43534 Ave neighs/atom = 375.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62936 -19.311727 -19.311727 -0.061779348 2.1345141 -2.1585682 -0.16128394 -19.311727 0 63000 -19.311727 -19.311727 0.0089560619 0.0078612355 0.015606224 0.0034007264 -19.311727 0 63100 -19.311727 -19.311727 0.0002726724 0.00041942019 -0.00050787242 0.00090646944 -19.311727 0 63200 -19.311727 -19.311727 -5.3456924e-05 -0.00049824462 -5.3853204e-05 0.00039172705 -19.311727 0 63300 -19.311727 -19.311727 -3.187506e-05 -8.2907107e-06 -4.8266559e-05 -3.9067909e-05 -19.311727 0 63400 -19.311727 -19.311727 -2.1405663e-05 -2.3674443e-05 1.4749497e-05 -5.5292044e-05 -19.311727 0 63500 -19.311727 -19.311727 4.8138593e-07 3.1702974e-07 3.7499615e-07 7.521319e-07 -19.311727 0 63600 -19.311727 -19.311727 -2.5538824e-08 -2.0955342e-08 -6.0072073e-09 -4.9653924e-08 -19.311727 0 63645 -19.311727 -19.311727 6.2058418e-12 -1.1819389e-09 -1.1965247e-09 2.3970811e-09 -19.311727 0 Loop time of 3.64063 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3117269227 -19.3117273498 -19.3117273498 Force two-norm initial, final = 0.012762 2.93472e-11 Force max component initial, final = 0.00906126 1.00625e-11 Final line search alpha, max atom move = 0.5 5.03125e-12 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5279 | 3.5279 | 3.5279 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029349 | 0.029349 | 0.029349 | 0.0 | 0.81 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.00 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.02 Other | | 0.08262 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43518 ave 43518 max 43518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43518 Ave neighs/atom = 375.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63645 -19.311665 -19.311665 0.072763641 -2.1354798 2.1604727 0.19329804 -19.311665 0 63700 -19.311665 -19.311665 -0.00049618775 -0.0054029513 0.0074310606 -0.0035166726 -19.311665 0 63781 -19.311665 -19.311665 3.7150068e-06 3.8822295e-06 3.0989377e-06 4.1638532e-06 -19.311665 0 Loop time of 0.701778 on 1 procs for 136 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3116650281 -19.3116654632 -19.3116654632 Force two-norm initial, final = 0.0127787 3.94892e-08 Force max component initial, final = 0.00906924 1.7479e-08 Final line search alpha, max atom move = 1 1.7479e-08 Iterations, force evaluations = 136 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68013 | 0.68013 | 0.68013 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056052 | 0.0056052 | 0.0056052 | 0.0 | 0.80 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Other | | 0.0159 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43598 ave 43598 max 43598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43598 Ave neighs/atom = 375.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63781 -19.311484 -19.311484 0.21239751 -2.1105712 2.183982 0.5637817 -19.311484 0 63800 -19.311484 -19.311484 -0.011096493 -0.016862689 -0.020295861 0.0038690716 -19.311484 0 63900 -19.311484 -19.311484 -0.0095478159 -0.0088886674 -0.011429994 -0.0083247862 -19.311484 0 64000 -19.311484 -19.311484 -0.0028697331 -0.002331793 -0.0032055227 -0.0030718834 -19.311484 0 64100 -19.311484 -19.311484 -0.00058301165 -0.00064202359 -0.00035527397 -0.00075173739 -19.311484 0 64200 -19.311484 -19.311484 -5.2422684e-05 -0.00013156539 -0.00013340702 0.00010770435 -19.311484 0 64300 -19.311484 -19.311484 2.2450828e-06 2.3461532e-06 3.1058869e-06 1.2832082e-06 -19.311484 0 64400 -19.311484 -19.311484 -4.1350679e-08 -2.5131207e-08 -1.0508591e-08 -8.8412238e-08 -19.311484 0 64500 -19.311484 -19.311484 4.1476583e-09 1.5313035e-08 -1.1421906e-09 -1.7278695e-09 -19.311484 0 64600 -19.311484 -19.311484 3.9908306e-10 7.2879319e-10 1.6603674e-10 3.0241924e-10 -19.311484 0 64640 -19.311484 -19.311484 -4.3063822e-12 -3.9326904e-11 4.3328661e-11 -1.6920903e-11 -19.311484 0 Loop time of 4.42102 on 1 procs for 859 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3114835857 -19.3114842265 -19.3114842265 Force two-norm initial, final = 0.0129758 3.96835e-13 Force max component initial, final = 0.00916794 1.81879e-13 Final line search alpha, max atom move = 1 1.81879e-13 Iterations, force evaluations = 859 1717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2836 | 4.2836 | 4.2836 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035687 | 0.035687 | 0.035687 | 0.0 | 0.81 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.00 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.02 Other | | 0.1008 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43646 ave 43646 max 43646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43646 Ave neighs/atom = 376.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64640 -19.311189 -19.311189 0.34448237 -2.0814985 2.2015775 0.9133681 -19.311189 0 64700 -19.31119 -19.31119 0.010745533 0.020333993 0.0045884555 0.0073141514 -19.31119 0 64800 -19.31119 -19.31119 0.0044391183 0.00031470311 0.0059951804 0.0070074714 -19.31119 0 64900 -19.31119 -19.31119 0.00092124912 -0.0022036466 0.00030764266 0.0046597513 -19.31119 0 65000 -19.31119 -19.31119 0.0001044837 0.00011312709 0.00025305843 -5.2734419e-05 -19.31119 0 65100 -19.31119 -19.31119 -9.6723766e-07 -1.6869668e-06 -6.8091928e-07 -5.3382696e-07 -19.31119 0 65200 -19.31119 -19.31119 2.8934336e-08 5.691465e-08 2.5096076e-08 4.7922832e-09 -19.31119 0 65300 -19.31119 -19.31119 8.4020837e-13 3.9836572e-11 1.1302838e-10 -1.5034433e-10 -19.31119 0 65305 -19.31119 -19.31119 5.9958449e-11 2.173657e-11 4.0171328e-11 1.1796745e-10 -19.31119 0 Loop time of 3.41538 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3111894337 -19.3111904507 -19.3111904507 Force two-norm initial, final = 0.0133058 6.38297e-13 Force max component initial, final = 0.00924186 4.95206e-13 Final line search alpha, max atom move = 1 4.95206e-13 Iterations, force evaluations = 665 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3092 | 3.3092 | 3.3092 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027413 | 0.027413 | 0.027413 | 0.0 | 0.80 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.02 Other | | 0.07793 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43646 ave 43646 max 43646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43646 Ave neighs/atom = 376.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65305 -19.31079 -19.31079 0.46848844 -2.0486719 2.213296 1.2408413 -19.31079 0 65400 -19.310791 -19.310791 -0.014379894 -0.022719781 -0.012838718 -0.0075811823 -19.310791 0 65500 -19.310791 -19.310791 0.0031574259 0.011490936 0.0028406133 -0.0048592721 -19.310791 0 65600 -19.310791 -19.310791 0.0042785775 0.0035147357 0.01086119 -0.0015401936 -19.310791 0 65700 -19.310791 -19.310791 1.6680404e-05 -0.00017497327 0.00035120517 -0.00012619068 -19.310791 0 65800 -19.310791 -19.310791 1.890995e-06 6.0202878e-06 -5.3956583e-06 5.0483554e-06 -19.310791 0 65900 -19.310791 -19.310791 -1.3402897e-07 -1.9522571e-07 -5.3977111e-08 -1.5288409e-07 -19.310791 0 66000 -19.310791 -19.310791 7.04804e-08 8.2886636e-08 9.4801722e-08 3.3752842e-08 -19.310791 0 66011 -19.310791 -19.310791 -5.6395478e-11 -9.8115946e-10 2.2223252e-10 5.897405e-10 -19.310791 0 Loop time of 3.6311 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3107898578 -19.3107913864 -19.3107913864 Force two-norm initial, final = 0.0137293 1.34787e-10 Force max component initial, final = 0.00929113 2.62528e-11 Final line search alpha, max atom move = 0.5 1.31264e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5167 | 3.5167 | 3.5167 | 0.0 | 96.85 Neigh | 0.0015728 | 0.0015728 | 0.0015728 | 0.0 | 0.04 Comm | 0.029396 | 0.029396 | 0.029396 | 0.0 | 0.81 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.02 Other | | 0.08263 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43646 ave 43646 max 43646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43646 Ave neighs/atom = 376.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66011 -19.310292 -19.310292 0.58399803 -2.0125162 2.219223 1.5452873 -19.310292 0 66100 -19.310295 -19.310295 -0.015330819 -0.030432302 -0.01661535 0.0010551951 -19.310295 0 66200 -19.310295 -19.310295 0.00060459583 -0.00058808811 0.00053927892 0.0018625967 -19.310295 0 66300 -19.310295 -19.310295 -6.0845261e-06 -4.5984924e-05 1.4387968e-05 1.3343378e-05 -19.310295 0 66366 -19.310295 -19.310295 -4.8126477e-09 3.0728926e-09 -1.4303451e-08 -3.207385e-09 -19.310295 0 Loop time of 1.84225 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3102924674 -19.3102946081 -19.3102946081 Force two-norm initial, final = 0.0142096 7.06678e-09 Force max component initial, final = 0.00931613 1.73786e-09 Final line search alpha, max atom move = 0.5 8.6893e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7838 | 1.7838 | 1.7838 | 0.0 | 96.83 Neigh | 0.001565 | 0.001565 | 0.001565 | 0.0 | 0.08 Comm | 0.014905 | 0.014905 | 0.014905 | 0.0 | 0.81 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.02 Other | | 0.04158 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43651 ave 43651 max 43651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43651 Ave neighs/atom = 376.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66366 -19.309705 -19.309705 0.69072 -1.9734438 2.2195019 1.8261019 -19.309705 0 66400 -19.309708 -19.309708 -0.098894551 -0.15080619 -0.11667016 -0.029207305 -19.309708 0 66500 -19.309708 -19.309708 -0.057281639 -0.098171123 -0.048745169 -0.024928626 -19.309708 0 66600 -19.309708 -19.309708 -0.0031165129 -0.0055621747 -0.0099309916 0.0061436277 -19.309708 0 66700 -19.309708 -19.309708 -0.00697715 -0.0095816931 0.010079917 -0.021429674 -19.309708 0 66800 -19.309708 -19.309708 0.00032030994 -0.0050209043 -0.0011251719 0.007107006 -19.309708 0 66900 -19.309708 -19.309708 -0.000100138 -0.00013626036 -9.9237993e-05 -6.4915664e-05 -19.309708 0 67000 -19.309708 -19.309708 -1.7625482e-05 -1.002583e-05 -3.3239121e-06 -3.9526705e-05 -19.309708 0 67072 -19.309708 -19.309708 2.36713e-09 -1.312782e-08 2.1687123e-08 -1.4579125e-09 -19.309708 0 Loop time of 3.63949 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3097050838 -19.3097079042 -19.3097079042 Force two-norm initial, final = 0.0147153 4.46991e-09 Force max component initial, final = 0.00931745 9.75896e-10 Final line search alpha, max atom move = 0.5 4.87948e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5248 | 3.5248 | 3.5248 | 0.0 | 96.85 Neigh | 0.0016112 | 0.0016112 | 0.0016112 | 0.0 | 0.04 Comm | 0.029499 | 0.029499 | 0.029499 | 0.0 | 0.81 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.02 Other | | 0.08278 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43651 ave 43651 max 43651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43651 Ave neighs/atom = 376.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67072 -19.309036 -19.309036 0.78847908 -1.931852 2.2143232 2.0829661 -19.309036 0 67100 -19.309039 -19.309039 0.00082289122 0.0024215359 0.0026252708 -0.0025781331 -19.309039 0 67200 -19.309039 -19.309039 -0.0070453173 -0.01108046 -0.0063856033 -0.0036698882 -19.309039 0 67300 -19.309039 -19.309039 -0.0052542724 -0.006297628 -0.0059826121 -0.003482577 -19.309039 0 67400 -19.309039 -19.309039 -0.0056711325 0.014144728 -0.013733661 -0.017424464 -19.309039 0 67500 -19.309039 -19.309039 -0.00078270281 -0.00024392827 -0.00098469012 -0.00111949 -19.309039 0 67600 -19.309039 -19.309039 -1.5451829e-05 1.2690653e-05 -1.2261814e-05 -4.6784326e-05 -19.309039 0 67700 -19.309039 -19.309039 1.2415142e-07 -1.8609557e-06 4.0420679e-06 -1.8086579e-06 -19.309039 0 67778 -19.309039 -19.309039 2.1199539e-09 -2.1906723e-09 5.126325e-09 3.424209e-09 -19.309039 0 Loop time of 3.6392 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3090356371 -19.3090391743 -19.3090391743 Force two-norm initial, final = 0.0152208 3.46276e-09 Force max component initial, final = 0.00929588 6.86863e-10 Final line search alpha, max atom move = 0.5 3.43432e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5236 | 3.5236 | 3.5236 | 0.0 | 96.82 Neigh | 0.001621 | 0.001621 | 0.001621 | 0.0 | 0.04 Comm | 0.029385 | 0.029385 | 0.029385 | 0.0 | 0.81 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.02 Other | | 0.08384 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43651 ave 43651 max 43651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43651 Ave neighs/atom = 376.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67778 -19.308292 -19.308292 0.87720654 -1.8881177 2.2039163 2.315821 -19.308292 0 67800 -19.308296 -19.308296 0.06182509 0.015422678 0.086771303 0.083281289 -19.308296 0 67900 -19.308296 -19.308296 -0.0012262767 0.027775266 -0.014307283 -0.017146813 -19.308296 0 68000 -19.308296 -19.308296 -0.0055349935 0.033633069 -0.051700266 0.0014622163 -19.308296 0 68100 -19.308296 -19.308296 -0.012689804 -0.025035983 0.0052249466 -0.018258377 -19.308296 0 68200 -19.308296 -19.308296 -0.0017907319 -0.0026377625 -0.00028204552 -0.0024523877 -19.308296 0 68300 -19.308296 -19.308296 7.2696944e-07 7.201822e-07 5.6433275e-07 8.9639338e-07 -19.308296 0 68366 -19.308296 -19.308296 6.9188472e-09 9.700062e-09 -2.8082776e-09 1.3864757e-08 -19.308296 0 Loop time of 3.03924 on 1 procs for 588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3082920719 -19.3082963359 -19.3082963359 Force two-norm initial, final = 0.0157063 1.30772e-10 Force max component initial, final = 0.00972218 5.8206e-11 Final line search alpha, max atom move = 1 5.8206e-11 Iterations, force evaluations = 588 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9433 | 2.9433 | 2.9433 | 0.0 | 96.84 Neigh | 0.0015752 | 0.0015752 | 0.0015752 | 0.0 | 0.05 Comm | 0.024447 | 0.024447 | 0.024447 | 0.0 | 0.80 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.02 Other | | 0.06926 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43651 ave 43651 max 43651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43651 Ave neighs/atom = 376.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68366 -19.307482 -19.307482 0.95692959 -1.8425934 2.1885417 2.5248405 -19.307482 0 68400 -19.307487 -19.307487 -0.13690346 -0.2325542 -0.02370798 -0.1544482 -19.307487 0 68500 -19.307487 -19.307487 -0.032502793 -0.045749031 -0.033203141 -0.018556207 -19.307487 0 68600 -19.307487 -19.307487 0.0057153478 0.018669858 -0.015391152 0.013867337 -19.307487 0 68700 -19.307487 -19.307487 0.0091879702 0.017503202 0.0043020429 0.0057586653 -19.307487 0 68800 -19.307487 -19.307487 -8.7596401e-05 -6.940199e-05 -6.2803255e-05 -0.00013058396 -19.307487 0 68900 -19.307487 -19.307487 -2.7588883e-06 -1.851548e-06 -3.0263038e-06 -3.3988132e-06 -19.307487 0 68989 -19.307487 -19.307487 -3.2646118e-08 -1.5263797e-09 -2.275235e-10 -9.6184449e-08 -19.307487 0 Loop time of 3.21466 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3074822643 -19.3074872412 -19.3074872412 Force two-norm initial, final = 0.0161569 4.27659e-10 Force max component initial, final = 0.0105999 4.03803e-10 Final line search alpha, max atom move = 1 4.03803e-10 Iterations, force evaluations = 623 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1136 | 3.1136 | 3.1136 | 0.0 | 96.86 Neigh | 0.0015769 | 0.0015769 | 0.0015769 | 0.0 | 0.05 Comm | 0.025834 | 0.025834 | 0.025834 | 0.0 | 0.80 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.02 Other | | 0.07299 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43651 ave 43651 max 43651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43651 Ave neighs/atom = 376.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68989 -19.306614 -19.306614 1.0277596 -1.795605 2.1684833 2.7104006 -19.306614 0 69000 -19.306619 -19.306619 -0.38044672 -0.14477504 -0.6891923 -0.30737281 -19.306619 0 69100 -19.30662 -19.30662 0.00053810167 0.00066867581 -4.1900752e-05 0.00098752995 -19.30662 0 69200 -19.30662 -19.30662 0.0007591631 5.4609623e-05 0.0009816689 0.0012412108 -19.30662 0 69300 -19.30662 -19.30662 7.9805394e-06 -3.4645103e-05 6.5410493e-05 -6.823772e-06 -19.30662 0 69400 -19.30662 -19.30662 -1.8210112e-07 -1.5458851e-07 -2.8897343e-07 -1.0274144e-07 -19.30662 0 69500 -19.30662 -19.30662 -4.1982555e-09 -8.3316437e-09 -1.6727359e-09 -2.590387e-09 -19.30662 0 69524 -19.30662 -19.30662 -3.528734e-11 2.2053086e-10 -1.9048792e-10 -1.3590496e-10 -19.30662 0 Loop time of 2.75101 on 1 procs for 535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3066139495 -19.3066196056 -19.3066196056 Force two-norm initial, final = 0.0165618 1.3929e-12 Force max component initial, final = 0.0113792 9.25932e-13 Final line search alpha, max atom move = 1 9.25932e-13 Iterations, force evaluations = 535 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.664 | 2.664 | 2.664 | 0.0 | 96.84 Neigh | 0.0017021 | 0.0017021 | 0.0017021 | 0.0 | 0.06 Comm | 0.022396 | 0.022396 | 0.022396 | 0.0 | 0.81 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.02 Other | | 0.06231 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43651 ave 43651 max 43651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43651 Ave neighs/atom = 376.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69524 -19.305695 -19.305695 1.1646255 -1.5721488 2.1817007 2.8843247 -19.305695 0 69600 -19.305701 -19.305701 0.047501823 0.10944505 -0.04908716 0.082147575 -19.305701 0 69700 -19.305701 -19.305701 -0.032672123 -0.044959494 -0.022014008 -0.031042866 -19.305701 0 69800 -19.305701 -19.305701 0.0073567655 0.0061680978 0.011159035 0.0047431637 -19.305701 0 69900 -19.305701 -19.305701 -0.0021813971 -0.0018262699 -0.001773815 -0.0029441064 -19.305701 0 70000 -19.305701 -19.305701 1.5382369e-07 -2.4634563e-07 1.4395635e-06 -7.3174683e-07 -19.305701 0 70099 -19.305701 -19.305701 -5.3988091e-10 -2.0418684e-09 -1.7752893e-09 2.197515e-09 -19.305701 0 Loop time of 2.94783 on 1 procs for 575 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3056951094 -19.305701419 -19.305701419 Force two-norm initial, final = 0.0167294 2.50245e-11 Force max component initial, final = 0.0121098 9.22616e-12 Final line search alpha, max atom move = 0.5 4.61308e-12 Iterations, force evaluations = 575 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8547 | 2.8547 | 2.8547 | 0.0 | 96.84 Neigh | 0.0015991 | 0.0015991 | 0.0015991 | 0.0 | 0.05 Comm | 0.023896 | 0.023896 | 0.023896 | 0.0 | 0.81 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.02 Other | | 0.06702 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43651 ave 43651 max 43651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43651 Ave neighs/atom = 376.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70099 -19.304733 -19.304733 1.1428856 -1.6996136 2.1149957 3.0132747 -19.304733 0 70100 -19.304734 -19.304734 -0.94600109 -1.3884914 -0.53192123 -0.91759062 -19.304734 0 70200 -19.30474 -19.30474 0.20329195 0.17152266 0.2111924 0.2271608 -19.30474 0 70300 -19.30474 -19.30474 0.073914774 0.07887852 0.071719558 0.071146245 -19.30474 0 70400 -19.30474 -19.30474 0.010980081 0.0093187114 0.013427448 0.010194084 -19.30474 0 70500 -19.30474 -19.30474 -2.9658944e-05 0.00036650513 0.00087295805 -0.00132844 -19.30474 0 70600 -19.30474 -19.30474 -1.3779791e-05 1.7995983e-05 5.9192436e-06 -6.5254599e-05 -19.30474 0 70700 -19.30474 -19.30474 1.0573493e-08 4.5017483e-08 5.2330652e-08 -6.5627656e-08 -19.30474 0 70800 -19.30474 -19.30474 -6.2084702e-10 7.4315893e-09 1.2718017e-09 -1.0565932e-08 -19.30474 0 70876 -19.30474 -19.30474 -7.3284217e-09 -1.4521136e-08 1.2443658e-09 -8.7084946e-09 -19.30474 0 Loop time of 3.99246 on 1 procs for 777 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3047334909 -19.3047403432 -19.3047403432 Force two-norm initial, final = 0.0172078 7.31891e-11 Force max component initial, final = 0.0126516 6.09728e-11 Final line search alpha, max atom move = 1 6.09728e-11 Iterations, force evaluations = 777 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8652 | 3.8652 | 3.8652 | 0.0 | 96.81 Neigh | 0.0031726 | 0.0031726 | 0.0031726 | 0.0 | 0.08 Comm | 0.032386 | 0.032386 | 0.032386 | 0.0 | 0.81 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.00 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.02 Other | | 0.09081 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43651 ave 43651 max 43651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43651 Ave neighs/atom = 376.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70876 -19.303736 -19.303736 1.2629011 -1.5309608 2.0868921 3.232772 -19.303736 0 70900 -19.303743 -19.303743 -0.023155234 -0.10354887 -0.017227782 0.051310952 -19.303743 0 71000 -19.303743 -19.303743 0.040471471 0.026222186 0.045550242 0.049641984 -19.303743 0 71100 -19.303743 -19.303743 0.023257131 0.045909749 0.038171446 -0.014309801 -19.303743 0 71200 -19.303743 -19.303743 0.033572495 0.071236665 0.014564821 0.014916001 -19.303743 0 71300 -19.303744 -19.303744 -0.00078417859 -0.00289057 0.003062381 -0.0025243468 -19.303744 0 71400 -19.303744 -19.303744 -0.0058520236 0.00062668692 -0.012050676 -0.006132082 -19.303744 0 71500 -19.303744 -19.303744 -0.0016741919 -0.003639188 -0.0019044901 0.00052110228 -19.303744 0 71600 -19.303744 -19.303744 -0.0009888823 -0.0001360956 -0.0040023587 0.0011718074 -19.303744 0 71700 -19.303744 -19.303744 -0.00025538096 -9.9718495e-05 -0.00049669102 -0.00016973335 -19.303744 0 71791 -19.303744 -19.303744 2.7564093e-06 2.2929024e-06 -3.3053424e-07 6.3068598e-06 -19.303744 0 Loop time of 4.71654 on 1 procs for 915 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3037360313 -19.3037435219 -19.3037435219 Force two-norm initial, final = 0.0175833 3.17034e-08 Force max component initial, final = 0.0135736 2.64806e-08 Final line search alpha, max atom move = 1 2.64806e-08 Iterations, force evaluations = 915 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5693 | 4.5693 | 4.5693 | 0.0 | 96.88 Neigh | 0.0031929 | 0.0031929 | 0.0031929 | 0.0 | 0.07 Comm | 0.03742 | 0.03742 | 0.03742 | 0.0 | 0.79 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.02 Other | | 0.1057 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43651 ave 43651 max 43651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43651 Ave neighs/atom = 376.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71791 -19.302709 -19.302709 1.225345 -1.6000306 2.0466236 3.2294419 -19.302709 0 71800 -19.302714 -19.302714 0.18532431 0.19546988 0.21292897 0.14757407 -19.302714 0 71900 -19.302717 -19.302717 0.034406235 0.069001383 0.02238409 0.011833233 -19.302717 0 72000 -19.302717 -19.302717 0.029406009 0.0049273447 0.05663265 0.026658032 -19.302717 0 72100 -19.302717 -19.302717 0.0025638108 0.013304895 0.0039059314 -0.0095193935 -19.302717 0 72200 -19.302717 -19.302717 0.0018107072 0.0020286136 0.0029556682 0.00044783989 -19.302717 0 72300 -19.302717 -19.302717 0.00011966435 1.9799613e-05 0.00011873285 0.00022046059 -19.302717 0 72400 -19.302717 -19.302717 -8.0987361e-06 -1.8213216e-05 -4.3257344e-05 3.7174352e-05 -19.302717 0 72487 -19.302717 -19.302717 7.0788777e-06 7.6931673e-06 8.580501e-06 4.9629649e-06 -19.302717 0 Loop time of 3.59142 on 1 procs for 696 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3027090159 -19.3027167793 -19.3027167793 Force two-norm initial, final = 0.0176077 5.34975e-08 Force max component initial, final = 0.0135601 3.60288e-08 Final line search alpha, max atom move = 1 3.60288e-08 Iterations, force evaluations = 696 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4771 | 3.4771 | 3.4771 | 0.0 | 96.82 Neigh | 0.0047882 | 0.0047882 | 0.0047882 | 0.0 | 0.13 Comm | 0.028551 | 0.028551 | 0.028551 | 0.0 | 0.79 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.00 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.02 Other | | 0.08022 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43646 ave 43646 max 43646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43646 Ave neighs/atom = 376.259 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72487 -19.301658 -19.301658 1.2555096 -1.5496034 2.007772 3.3083604 -19.301658 0 72500 -19.301665 -19.301665 -0.11791717 0.060493176 -0.19966458 -0.21458011 -19.301665 0 72600 -19.301666 -19.301666 -0.090852227 -0.045538065 -0.069576875 -0.15744174 -19.301666 0 72700 -19.301666 -19.301666 0.018293275 0.0058370749 0.033244821 0.015797928 -19.301666 0 72800 -19.301666 -19.301666 0.00069085562 -0.028028739 0.023526637 0.0065746687 -19.301666 0 72900 -19.301666 -19.301666 -0.00017338233 3.2252769e-05 -0.00027941549 -0.00027298426 -19.301666 0 73000 -19.301666 -19.301666 -0.00033887078 -0.00025121748 -0.00095273615 0.00018734129 -19.301666 0 73100 -19.301666 -19.301666 -2.430184e-05 -1.9677032e-05 -1.6161356e-05 -3.7067133e-05 -19.301666 0 73175 -19.301666 -19.301666 8.525349e-05 -5.3783402e-05 0.00025177609 5.7767781e-05 -19.301666 0 Loop time of 3.54475 on 1 procs for 688 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3016581526 -19.3016662532 -19.3016662532 Force two-norm initial, final = 0.0177175 1.13045e-06 Force max component initial, final = 0.0138919 1.05722e-06 Final line search alpha, max atom move = 1 1.05722e-06 Iterations, force evaluations = 688 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4312 | 3.4312 | 3.4312 | 0.0 | 96.80 Neigh | 0.004782 | 0.004782 | 0.004782 | 0.0 | 0.13 Comm | 0.028459 | 0.028459 | 0.028459 | 0.0 | 0.80 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.00 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.02 Other | | 0.0796 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43654 ave 43654 max 43654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43654 Ave neighs/atom = 376.328 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73175 -19.30059 -19.30059 1.3532786 -1.4246928 2.0707437 3.413785 -19.30059 0 73200 -19.300598 -19.300598 -0.081536418 0.029459111 -0.52889619 0.25482783 -19.300598 0 73300 -19.300599 -19.300599 0.064990717 0.096815705 0.02616882 0.071987626 -19.300599 0 73400 -19.300599 -19.300599 -0.013188174 0.010095592 0.028162998 -0.07782311 -19.300599 0 73500 -19.300599 -19.300599 -0.0054202723 0.003990711 -0.020515536 0.00026400854 -19.300599 0 73600 -19.300599 -19.300599 0.00010037923 4.9220086e-05 0.00014878833 0.00010312927 -19.300599 0 73700 -19.300599 -19.300599 -2.3945737e-07 1.4051354e-06 -3.1012355e-06 9.7772801e-07 -19.300599 0 73800 -19.300599 -19.300599 -3.8409978e-08 -3.7264873e-08 -1.7815117e-08 -6.0149945e-08 -19.300599 0 73808 -19.300599 -19.300599 1.0087707e-08 2.7604173e-08 2.5052916e-09 1.5365717e-10 -19.300599 0 Loop time of 3.25011 on 1 procs for 633 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3005902208 -19.3005986896 -19.3005986896 Force two-norm initial, final = 0.0180199 1.18923e-10 Force max component initial, final = 0.0143351 1.15922e-10 Final line search alpha, max atom move = 1 1.15922e-10 Iterations, force evaluations = 633 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1454 | 3.1454 | 3.1454 | 0.0 | 96.78 Neigh | 0.0047925 | 0.0047925 | 0.0047925 | 0.0 | 0.15 Comm | 0.026101 | 0.026101 | 0.026101 | 0.0 | 0.80 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.00 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.02 Other | | 0.07313 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43654 ave 43654 max 43654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43654 Ave neighs/atom = 376.328 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73808 -19.299511 -19.299511 1.3692159 -1.3925153 1.9879123 3.5122507 -19.299511 0 73900 -19.299519 -19.299519 0.013563874 0.026749354 0.033150657 -0.01920839 -19.299519 0 74000 -19.29952 -19.29952 0.0025810192 0.0014832643 0.0012259595 0.0050338337 -19.29952 0 74100 -19.29952 -19.29952 -0.00039019461 -0.00083835096 -0.0010137956 0.00068156276 -19.29952 0 74200 -19.29952 -19.29952 5.9919733e-05 0.00015798749 0.00013905477 -0.00011728306 -19.29952 0 74300 -19.29952 -19.29952 -3.5431796e-06 -5.4834039e-06 -4.3577161e-06 -7.8841888e-07 -19.29952 0 74400 -19.29952 -19.29952 1.2350729e-08 3.4926398e-09 1.6990944e-08 1.6568604e-08 -19.29952 0 74441 -19.29952 -19.29952 -7.6852685e-11 -1.182567e-10 -7.9675563e-11 -3.2625793e-11 -19.29952 0 Loop time of 3.26568 on 1 procs for 633 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2995108101 -19.2995195118 -19.2995195118 Force two-norm initial, final = 0.0181506 7.82249e-13 Force max component initial, final = 0.0147491 4.96632e-13 Final line search alpha, max atom move = 1 4.96632e-13 Iterations, force evaluations = 633 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1609 | 3.1609 | 3.1609 | 0.0 | 96.79 Neigh | 0.0048077 | 0.0048077 | 0.0048077 | 0.0 | 0.15 Comm | 0.026081 | 0.026081 | 0.026081 | 0.0 | 0.80 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.02 Other | | 0.07318 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43622 ave 43622 max 43622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43622 Ave neighs/atom = 376.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74441 -19.298425 -19.298425 1.3038411 -1.3980164 1.873512 3.4360276 -19.298425 0 74500 -19.298433 -19.298433 0.051536833 -0.31946946 0.47417067 -9.0711617e-05 -19.298433 0 74600 -19.298434 -19.298434 0.030252693 0.010617828 0.065320979 0.014819273 -19.298434 0 74700 -19.298434 -19.298434 0.0058137851 0.021290048 -0.0080975059 0.004248813 -19.298434 0 74800 -19.298434 -19.298434 -0.0038264672 -0.008234391 -0.00051447716 -0.0027305334 -19.298434 0 74900 -19.298434 -19.298434 -0.00085060326 -3.9004372e-05 -0.0021269354 -0.00038587 -19.298434 0 75000 -19.298434 -19.298434 -3.3477626e-06 -6.5973096e-06 -1.1494354e-06 -2.2965428e-06 -19.298434 0 75100 -19.298434 -19.298434 -7.9578657e-07 -1.3941076e-06 8.5618259e-08 -1.0788704e-06 -19.298434 0 75147 -19.298434 -19.298434 -1.3550552e-09 -7.6952546e-10 -8.8123611e-10 -2.414404e-09 -19.298434 0 Loop time of 3.62673 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2984253393 -19.2984339608 -19.2984339608 Force two-norm initial, final = 0.0176814 9.18791e-10 Force max component initial, final = 0.0144295 1.91385e-10 Final line search alpha, max atom move = 0.5 9.56927e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5109 | 3.5109 | 3.5109 | 0.0 | 96.81 Neigh | 0.004725 | 0.004725 | 0.004725 | 0.0 | 0.13 Comm | 0.029002 | 0.029002 | 0.029002 | 0.0 | 0.80 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.00 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.02 Other | | 0.0813 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43622 ave 43622 max 43622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43622 Ave neighs/atom = 376.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75147 -19.297338 -19.297338 1.3826859 -1.307653 1.8291067 3.626604 -19.297338 0 75200 -19.297347 -19.297347 0.042050517 -0.070092916 -0.025397 0.22164147 -19.297347 0 75300 -19.297347 -19.297347 9.4431245e-06 -0.00099518644 0.0010433664 -1.9850624e-05 -19.297347 0 75400 -19.297347 -19.297347 -2.5738148e-05 0.00089652314 -0.00072380396 -0.00024993362 -19.297347 0 75456 -19.297347 -19.297347 -0.00014602145 -5.6314446e-05 0.00037355576 -0.00075530565 -19.297347 0 Loop time of 1.59816 on 1 procs for 309 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2973381586 -19.2973470345 -19.2973470345 Force two-norm initial, final = 0.0181471 3.5784e-06 Force max component initial, final = 0.0152304 3.17198e-06 Final line search alpha, max atom move = 1 3.17198e-06 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5446 | 1.5446 | 1.5446 | 0.0 | 96.65 Neigh | 0.0048242 | 0.0048242 | 0.0048242 | 0.0 | 0.30 Comm | 0.01293 | 0.01293 | 0.01293 | 0.0 | 0.81 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.00 Modify | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.02 Other | | 0.0355 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43838 ave 43838 max 43838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43838 Ave neighs/atom = 377.914 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75456 -19.296254 -19.296254 1.3058048 -1.2978811 1.7744762 3.4408193 -19.296254 0 75500 -19.296262 -19.296262 -0.09273699 -0.036782856 0.19269744 -0.43412556 -19.296262 0 75600 -19.296263 -19.296263 -0.090916734 -0.15770551 0.033976032 -0.14902073 -19.296263 0 75700 -19.296263 -19.296263 0.0033738434 0.0043330515 -0.007144574 0.012933053 -19.296263 0 75800 -19.296263 -19.296263 0.0021079677 0.0024580269 0.00095945712 0.0029064192 -19.296263 0 75900 -19.296263 -19.296263 5.5315041e-05 0.00010616325 9.5975325e-06 5.0184336e-05 -19.296263 0 75909 -19.296263 -19.296263 -2.5161635e-06 -4.3028373e-06 5.7800891e-05 -6.1046545e-05 -19.296263 0 Loop time of 2.33419 on 1 procs for 453 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2962542845 -19.2962628754 -19.2962628754 Force two-norm initial, final = 0.0173814 3.55992e-07 Force max component initial, final = 0.0144507 2.56381e-07 Final line search alpha, max atom move = 1 2.56381e-07 Iterations, force evaluations = 453 905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2579 | 2.2579 | 2.2579 | 0.0 | 96.73 Neigh | 0.0048101 | 0.0048101 | 0.0048101 | 0.0 | 0.21 Comm | 0.018765 | 0.018765 | 0.018765 | 0.0 | 0.80 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.02 Other | | 0.05223 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43838 ave 43838 max 43838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43838 Ave neighs/atom = 377.914 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75909 -19.295177 -19.295177 1.2993571 -1.2484845 1.7221929 3.4243628 -19.295177 0 76000 -19.295186 -19.295186 -0.060552101 -0.18965456 0.16621765 -0.15821939 -19.295186 0 76100 -19.295186 -19.295186 0.0042628723 -0.0011201907 0.0045550253 0.0093537823 -19.295186 0 76188 -19.295186 -19.295186 0.0002055986 0.00115236 0.00036357492 -0.0008991391 -19.295186 0 Loop time of 1.4458 on 1 procs for 279 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2951770126 -19.2951857217 -19.2951857217 Force two-norm initial, final = 0.0171639 6.78316e-06 Force max component initial, final = 0.0143821 4.84017e-06 Final line search alpha, max atom move = 1 4.84017e-06 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3966 | 1.3966 | 1.3966 | 0.0 | 96.59 Neigh | 0.0048499 | 0.0048499 | 0.0048499 | 0.0 | 0.34 Comm | 0.011809 | 0.011809 | 0.011809 | 0.0 | 0.82 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.02 Other | | 0.03231 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43838 ave 43838 max 43838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43838 Ave neighs/atom = 377.914 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76188 -19.294113 -19.294113 1.2866683 -1.1972347 1.667777 3.3894627 -19.294113 0 76200 -19.29412 -19.29412 1.062556 1.2241295 0.76556988 1.1979686 -19.29412 0 76300 -19.294121 -19.294121 -0.0015899619 -0.0056427611 -0.0079833259 0.0088562014 -19.294121 0 76400 -19.294121 -19.294121 -0.00012946582 -8.8543143e-05 -0.00022866999 -7.1184327e-05 -19.294121 0 76500 -19.294121 -19.294121 -0.00014866847 -4.1244703e-05 -0.00027594397 -0.00012881675 -19.294121 0 76600 -19.294121 -19.294121 -1.8772286e-06 -2.2081324e-06 -1.8041498e-06 -1.6194034e-06 -19.294121 0 76700 -19.294121 -19.294121 -3.5300242e-07 6.507618e-07 -1.3671492e-06 -3.4261986e-07 -19.294121 0 76800 -19.294121 -19.294121 1.2049485e-07 1.4553822e-07 1.2463498e-07 9.1311364e-08 -19.294121 0 76900 -19.294121 -19.294121 -1.1040293e-07 -2.51653e-07 4.600289e-08 -1.2555867e-07 -19.294121 0 76907 -19.294121 -19.294121 -1.5179662e-10 -2.7033806e-10 -7.1223912e-10 5.2718731e-10 -19.294121 0 Loop time of 3.70403 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2941129617 -19.294121257 -19.294121257 Force two-norm initial, final = 0.0168759 5.90015e-11 Force max component initial, final = 0.0142362 1.36832e-11 Final line search alpha, max atom move = 0.5 6.84159e-12 Iterations, force evaluations = 719 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.586 | 3.586 | 3.586 | 0.0 | 96.81 Neigh | 0.0048654 | 0.0048654 | 0.0048654 | 0.0 | 0.13 Comm | 0.029495 | 0.029495 | 0.029495 | 0.0 | 0.80 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.02 Other | | 0.08283 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43838 ave 43838 max 43838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43838 Ave neighs/atom = 377.914 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76907 -19.293063 -19.293063 1.2706656 -1.1500027 1.6129187 3.3490807 -19.293063 0 77000 -19.293071 -19.293071 -0.023547818 -0.12034379 -0.13507186 0.1847722 -19.293071 0 77100 -19.293071 -19.293071 -0.0027143437 -0.0075386331 0.0030963441 -0.003700742 -19.293071 0 77200 -19.293071 -19.293071 -0.0013471159 -0.001720127 -0.000128384 -0.0021928366 -19.293071 0 77300 -19.293071 -19.293071 -4.6149084e-06 -1.1020995e-06 -9.8980051e-06 -2.8446206e-06 -19.293071 0 77400 -19.293071 -19.293071 3.4276242e-07 -2.2038866e-06 3.671347e-06 -4.3917315e-07 -19.293071 0 77500 -19.293071 -19.293071 -1.9974678e-10 -1.7022872e-10 -2.0726953e-10 -2.2174208e-10 -19.293071 0 77514 -19.293071 -19.293071 -4.4794492e-11 -2.028518e-11 -6.9239149e-11 -4.4859147e-11 -19.293071 0 Loop time of 3.12511 on 1 procs for 607 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2930629746 -19.2930710493 -19.2930710493 Force two-norm initial, final = 0.0165735 4.63018e-13 Force max component initial, final = 0.0140671 2.9083e-13 Final line search alpha, max atom move = 1 2.9083e-13 Iterations, force evaluations = 607 1213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0264 | 3.0264 | 3.0264 | 0.0 | 96.84 Neigh | 0.0032194 | 0.0032194 | 0.0032194 | 0.0 | 0.10 Comm | 0.024794 | 0.024794 | 0.024794 | 0.0 | 0.79 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.02 Other | | 0.06999 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43838 ave 43838 max 43838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43838 Ave neighs/atom = 377.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77514 -19.292031 -19.292031 1.3255172 -1.0741873 1.7081476 3.3425914 -19.292031 0 77600 -19.292039 -19.292039 -0.03379853 0.0056104665 -0.047076845 -0.059929212 -19.292039 0 77700 -19.292039 -19.292039 0.0045379369 0.022328757 -0.0078828421 -0.00083210391 -19.292039 0 77800 -19.292039 -19.292039 0.00079626569 0.00073171921 0.00087442361 0.00078265424 -19.292039 0 77876 -19.292039 -19.292039 1.023526e-06 -1.3646116e-05 -7.1572191e-06 2.3873913e-05 -19.292039 0 Loop time of 1.87053 on 1 procs for 362 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2920309637 -19.2920388867 -19.2920388867 Force two-norm initial, final = 0.0166235 2.53232e-07 Force max component initial, final = 0.0140403 1.0028e-07 Final line search alpha, max atom move = 0.5 5.014e-08 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8083 | 1.8083 | 1.8083 | 0.0 | 96.67 Neigh | 0.0048232 | 0.0048232 | 0.0048232 | 0.0 | 0.26 Comm | 0.015082 | 0.015082 | 0.015082 | 0.0 | 0.81 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.02 Other | | 0.04194 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43870 ave 43870 max 43870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43870 Ave neighs/atom = 378.19 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77876 -19.29102 -19.29102 1.2267225 -1.0545452 1.500162 3.2345508 -19.29102 0 77900 -19.291027 -19.291027 -0.25722929 -0.50171801 -0.8110529 0.54108304 -19.291027 0 78000 -19.291027 -19.291027 0.0010319024 -0.0063027809 0.010774822 -0.001376334 -19.291027 0 78100 -19.291027 -19.291027 0.00016447427 0.0003058199 -0.00045890541 0.00064650833 -19.291027 0 78200 -19.291027 -19.291027 -0.00010074406 -8.1554095e-05 -9.7701594e-05 -0.00012297649 -19.291027 0 78300 -19.291027 -19.291027 2.3779896e-07 -2.0179337e-06 2.8519818e-09 2.7284786e-06 -19.291027 0 78345 -19.291027 -19.291027 -2.427117e-07 -5.1243362e-07 -5.9699004e-07 3.8128858e-07 -19.291027 0 Loop time of 2.41495 on 1 procs for 469 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2910199549 -19.2910274518 -19.2910274518 Force two-norm initial, final = 0.0158419 3.70303e-09 Force max component initial, final = 0.013587 2.50776e-09 Final line search alpha, max atom move = 1 2.50776e-09 Iterations, force evaluations = 469 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3377 | 2.3377 | 2.3377 | 0.0 | 96.80 Neigh | 0.003222 | 0.003222 | 0.003222 | 0.0 | 0.13 Comm | 0.019222 | 0.019222 | 0.019222 | 0.0 | 0.80 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.02 Other | | 0.05426 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43838 ave 43838 max 43838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43838 Ave neighs/atom = 377.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78345 -19.290032 -19.290032 1.1995832 -1.0077175 1.4430519 3.1634154 -19.290032 0 78400 -19.290039 -19.290039 0.0047605781 -0.078427275 0.10953729 -0.016828281 -19.290039 0 78500 -19.290039 -19.290039 0.08027165 0.13131967 -0.012005977 0.12150126 -19.290039 0 78600 -19.290039 -19.290039 -0.020480147 -0.0060058364 -0.020653281 -0.034781323 -19.290039 0 78700 -19.290039 -19.290039 -0.012410406 -0.029343389 -0.0028758495 -0.0050119794 -19.290039 0 78800 -19.290039 -19.290039 -0.0082717096 0.0070333694 -0.018850935 -0.012997563 -19.290039 0 78900 -19.290039 -19.290039 0.0045686124 0.011932703 0.0020481682 -0.00027503401 -19.290039 0 79000 -19.290039 -19.290039 2.5941239e-05 -6.3211564e-06 4.5665547e-05 3.8479326e-05 -19.290039 0 79100 -19.290039 -19.290039 9.1067794e-07 7.5820173e-07 1.7396532e-06 2.3417889e-07 -19.290039 0 79200 -19.290039 -19.290039 2.5992627e-08 4.0781608e-08 5.3623573e-08 -1.6427299e-08 -19.290039 0 79300 -19.290039 -19.290039 -3.8982084e-09 -7.1826944e-09 -4.9618618e-09 4.4993107e-10 -19.290039 0 79357 -19.290039 -19.290039 -1.4853889e-08 -2.0789076e-08 -1.7514157e-08 -6.2584338e-09 -19.290039 0 Loop time of 5.25286 on 1 procs for 1012 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2900322023 -19.2900393563 -19.2900393563 Force two-norm initial, final = 0.015426 1.17554e-10 Force max component initial, final = 0.0132886 8.73337e-11 Final line search alpha, max atom move = 1 8.73337e-11 Iterations, force evaluations = 1012 2021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0898 | 5.0898 | 5.0898 | 0.0 | 96.90 Neigh | 0.0035751 | 0.0035751 | 0.0035751 | 0.0 | 0.07 Comm | 0.041382 | 0.041382 | 0.041382 | 0.0 | 0.79 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.02 Other | | 0.117 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44222 ave 44222 max 44222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44222 Ave neighs/atom = 381.224 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79357 -19.289071 -19.289071 1.2440773 -0.94398267 1.4901583 3.1860563 -19.289071 0 79400 -19.289077 -19.289077 0.028272825 -0.01916957 0.13321647 -0.029228428 -19.289077 0 79500 -19.289077 -19.289077 -0.0069164947 -0.0052795973 -0.0042574772 -0.01121241 -19.289077 0 79526 -19.289077 -19.289077 -0.0011949227 -0.0019368035 0.00022923728 -0.0018772018 -19.289077 0 Loop time of 0.876961 on 1 procs for 169 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.289070546 -19.2890774919 -19.2890774919 Force two-norm initial, final = 0.0155075 1.20857e-05 Force max component initial, final = 0.0133842 8.13668e-06 Final line search alpha, max atom move = 1 8.13668e-06 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84691 | 0.84691 | 0.84691 | 0.0 | 96.57 Neigh | 0.003201 | 0.003201 | 0.003201 | 0.0 | 0.37 Comm | 0.0070791 | 0.0070791 | 0.0070791 | 0.0 | 0.81 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Other | | 0.01957 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44222 ave 44222 max 44222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44222 Ave neighs/atom = 381.224 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79526 -19.288138 -19.288138 1.1344524 -0.91736014 1.3267425 2.9939748 -19.288138 0 79600 -19.288144 -19.288144 -0.030248088 -0.073877146 0.050226662 -0.06709378 -19.288144 0 79700 -19.288144 -19.288144 0.0023029971 0.0017575432 0.0017045656 0.0034468825 -19.288144 0 79800 -19.288144 -19.288144 -1.1605006e-05 1.7128794e-05 -3.9264237e-05 -1.2679576e-05 -19.288144 0 79900 -19.288144 -19.288144 -3.1745927e-06 -4.9915795e-06 -5.5771845e-07 -3.9744801e-06 -19.288144 0 79939 -19.288144 -19.288144 2.2794401e-06 -3.6292934e-06 -3.9753121e-06 1.4442926e-05 -19.288144 0 Loop time of 2.14378 on 1 procs for 413 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2881375863 -19.2881439745 -19.2881439745 Force two-norm initial, final = 0.0144951 6.49081e-08 Force max component initial, final = 0.0125777 6.06746e-08 Final line search alpha, max atom move = 1 6.06746e-08 Iterations, force evaluations = 413 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0754 | 2.0754 | 2.0754 | 0.0 | 96.81 Neigh | 0.0032158 | 0.0032158 | 0.0032158 | 0.0 | 0.15 Comm | 0.016976 | 0.016976 | 0.016976 | 0.0 | 0.79 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.00 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.02 Other | | 0.0477 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44238 ave 44238 max 44238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44238 Ave neighs/atom = 381.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79939 -19.287235 -19.287235 1.0997585 -0.87024386 1.2679126 2.9016067 -19.287235 0 80000 -19.28724 -19.28724 0.03497256 0.089120822 -0.075264326 0.091061183 -19.28724 0 80100 -19.287241 -19.287241 0.02656305 0.01479274 -0.0065703843 0.071466795 -19.287241 0 80200 -19.287241 -19.287241 0.018112262 -0.015221813 0.0068637391 0.06269486 -19.287241 0 80300 -19.287241 -19.287241 0.0022183065 0.00048280562 0.0038583957 0.0023137182 -19.287241 0 80400 -19.287241 -19.287241 2.4405264e-05 7.1498197e-05 8.3330463e-05 -8.1612868e-05 -19.287241 0 80432 -19.287241 -19.287241 9.730649e-05 8.8558075e-05 6.0060463e-05 0.00014330093 -19.287241 0 Loop time of 2.54206 on 1 procs for 493 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2872346993 -19.2872406857 -19.2872406857 Force two-norm initial, final = 0.0139981 7.53454e-07 Force max component initial, final = 0.0121901 6.02026e-07 Final line search alpha, max atom move = 1 6.02026e-07 Iterations, force evaluations = 493 985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4613 | 2.4613 | 2.4613 | 0.0 | 96.82 Neigh | 0.0031722 | 0.0031722 | 0.0031722 | 0.0 | 0.12 Comm | 0.020198 | 0.020198 | 0.020198 | 0.0 | 0.79 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.02 Other | | 0.05687 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44246 ave 44246 max 44246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44246 Ave neighs/atom = 381.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80432 -19.286364 -19.286364 1.0615267 -0.82548878 1.2090612 2.8010076 -19.286364 0 80500 -19.286369 -19.286369 0.0011642804 -0.042753006 -0.0074230587 0.053668906 -19.286369 0 80600 -19.28637 -19.28637 0.029199507 0.028968856 0.033380432 0.025249232 -19.28637 0 80700 -19.28637 -19.28637 0.00252963 -0.0028088387 0.00052466788 0.0098730609 -19.28637 0 80800 -19.28637 -19.28637 0.0039393368 0.004271904 0.0031039917 0.0044421146 -19.28637 0 80900 -19.28637 -19.28637 0.000123826 0.0002517623 2.0864774e-05 9.8850941e-05 -19.28637 0 80912 -19.28637 -19.28637 -2.4095621e-06 2.0850083e-05 -1.8426703e-05 -9.652067e-06 -19.28637 0 Loop time of 2.47751 on 1 procs for 480 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2863639433 -19.2863695118 -19.2863695118 Force two-norm initial, final = 0.0134732 2.81887e-07 Force max component initial, final = 0.0117678 8.7601e-08 Final line search alpha, max atom move = 1 8.7601e-08 Iterations, force evaluations = 480 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3987 | 2.3987 | 2.3987 | 0.0 | 96.82 Neigh | 0.0032549 | 0.0032549 | 0.0032549 | 0.0 | 0.13 Comm | 0.01958 | 0.01958 | 0.01958 | 0.0 | 0.79 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.02 Other | | 0.05542 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44246 ave 44246 max 44246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44246 Ave neighs/atom = 381.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80912 -19.285527 -19.285527 1.0208885 -0.78140665 1.1498322 2.6942399 -19.285527 0 81000 -19.285532 -19.285532 0.042219195 0.031839415 0.064526226 0.030291943 -19.285532 0 81100 -19.285532 -19.285532 -0.016042648 -0.023885138 -0.014524264 -0.0097185416 -19.285532 0 81200 -19.285532 -19.285532 0.0010496628 -0.010758042 -0.0035956137 0.017502644 -19.285532 0 81300 -19.285532 -19.285532 0.012839706 0.01707681 0.026340371 -0.0048980641 -19.285532 0 81400 -19.285532 -19.285532 2.7610104e-05 5.9769117e-05 -7.6979536e-06 3.0759148e-05 -19.285532 0 81419 -19.285532 -19.285532 -5.5640764e-07 -8.2478362e-07 -6.9693766e-07 -1.4750165e-07 -19.285532 0 Loop time of 2.62358 on 1 procs for 507 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2855270141 -19.2855321591 -19.2855321591 Force two-norm initial, final = 0.0129254 6.69753e-09 Force max component initial, final = 0.0113196 3.4654e-09 Final line search alpha, max atom move = 1 3.4654e-09 Iterations, force evaluations = 507 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5406 | 2.5406 | 2.5406 | 0.0 | 96.84 Neigh | 0.0031891 | 0.0031891 | 0.0031891 | 0.0 | 0.12 Comm | 0.020804 | 0.020804 | 0.020804 | 0.0 | 0.79 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.00 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.02 Other | | 0.05847 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44222 ave 44222 max 44222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44222 Ave neighs/atom = 381.224 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81419 -19.284725 -19.284725 0.97834303 -0.7377759 1.0905298 2.5822752 -19.284725 0 81500 -19.28473 -19.28473 0.00088599495 -0.046843657 0.076976513 -0.027474871 -19.28473 0 81600 -19.28473 -19.28473 0.003224706 0.0040998302 0.0063003361 -0.00072604817 -19.28473 0 81700 -19.28473 -19.28473 0.00065873436 0.0012026088 -0.00070751782 0.0014811121 -19.28473 0 81776 -19.28473 -19.28473 1.4063084e-05 0.00018382108 0.00013536522 -0.00027699705 -19.28473 0 Loop time of 1.85038 on 1 procs for 357 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2847254472 -19.284730167 -19.284730167 Force two-norm initial, final = 0.0123585 3.05973e-06 Force max component initial, final = 0.0108495 1.16381e-06 Final line search alpha, max atom move = 1 1.16381e-06 Iterations, force evaluations = 357 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.791 | 1.791 | 1.791 | 0.0 | 96.79 Neigh | 0.003238 | 0.003238 | 0.003238 | 0.0 | 0.17 Comm | 0.014726 | 0.014726 | 0.014726 | 0.0 | 0.80 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.02 Other | | 0.04106 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44638 ave 44638 max 44638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44638 Ave neighs/atom = 384.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81776 -19.283961 -19.283961 0.85878877 -0.8166997 1.0312176 2.3618484 -19.283961 0 81800 -19.283965 -19.283965 0.03063081 0.065181868 0.087937455 -0.061226894 -19.283965 0 81900 -19.283965 -19.283965 0.012921509 -0.02283726 0.086568816 -0.024967028 -19.283965 0 82000 -19.283965 -19.283965 0.049495994 0.030711697 0.063880384 0.0538959 -19.283965 0 82100 -19.283965 -19.283965 -0.013321415 -0.0095895382 -0.023866594 -0.0065081119 -19.283965 0 82200 -19.283965 -19.283965 0.0025728127 0.0026889284 0.0018755266 0.0031539831 -19.283965 0 82300 -19.283965 -19.283965 0.00029866726 0.0002965882 0.00015783027 0.00044158332 -19.283965 0 82381 -19.283965 -19.283965 -2.7502909e-05 -0.00027460359 3.3946936e-05 0.00015814793 -19.283965 0 Loop time of 3.14756 on 1 procs for 605 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2839612397 -19.2839654093 -19.2839654093 Force two-norm initial, final = 0.0115335 1.36131e-06 Force max component initial, final = 0.00992367 1.15383e-06 Final line search alpha, max atom move = 1 1.15383e-06 Iterations, force evaluations = 605 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0488 | 3.0488 | 3.0488 | 0.0 | 96.86 Neigh | 0.0031941 | 0.0031941 | 0.0031941 | 0.0 | 0.10 Comm | 0.024797 | 0.024797 | 0.024797 | 0.0 | 0.79 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.02 Other | | 0.07005 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44654 ave 44654 max 44654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44654 Ave neighs/atom = 384.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82381 -19.283236 -19.283236 1.0371976 -0.44282903 1.0053635 2.5490583 -19.283236 0 82400 -19.283239 -19.283239 -0.093276163 -0.14786546 -0.033007283 -0.098955751 -19.283239 0 82500 -19.28324 -19.28324 -0.025443321 -0.035466586 -0.036475017 -0.0043883609 -19.28324 0 82600 -19.28324 -19.28324 0.016854561 0.069832154 -0.056059771 0.036791301 -19.28324 0 82700 -19.28324 -19.28324 0.013842988 0.035714311 0.0019530221 0.003861632 -19.28324 0 82800 -19.28324 -19.28324 0.00025408861 0.00021459261 0.0001010334 0.00044663982 -19.28324 0 82900 -19.28324 -19.28324 -1.5159761e-05 -1.6532606e-05 -2.5501134e-05 -3.4455426e-06 -19.28324 0 83000 -19.28324 -19.28324 1.7032666e-07 7.4096609e-07 1.4606904e-06 -1.6906766e-06 -19.28324 0 83100 -19.28324 -19.28324 1.1443175e-08 1.2466312e-08 1.2965349e-08 8.8978646e-09 -19.28324 0 83161 -19.28324 -19.28324 4.1573065e-10 -2.4266471e-09 -2.0720295e-09 5.7458686e-09 -19.28324 0 Loop time of 4.05119 on 1 procs for 780 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2832355559 -19.2832396761 -19.2832396761 Force two-norm initial, final = 0.0118197 2.90656e-11 Force max component initial, final = 0.0107105 2.41427e-11 Final line search alpha, max atom move = 1 2.41427e-11 Iterations, force evaluations = 780 1557 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9238 | 3.9238 | 3.9238 | 0.0 | 96.86 Neigh | 0.0032058 | 0.0032058 | 0.0032058 | 0.0 | 0.08 Comm | 0.032305 | 0.032305 | 0.032305 | 0.0 | 0.80 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.02 Other | | 0.09101 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44670 ave 44670 max 44670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44670 Ave neighs/atom = 385.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83161 -19.282552 -19.282552 0.80118546 -0.70066964 0.91162672 2.1925993 -19.282552 0 83200 -19.282555 -19.282555 -0.21153214 -0.28519046 0.010023488 -0.35942945 -19.282555 0 83300 -19.282555 -19.282555 6.2786348e-05 3.6761587e-05 0.00014710926 4.4881937e-06 -19.282555 0 83400 -19.282555 -19.282555 -3.8395518e-06 -3.3675361e-06 -9.2345041e-07 -7.2276687e-06 -19.282555 0 83500 -19.282555 -19.282555 1.5425299e-07 8.6456415e-07 5.7439849e-08 -4.5924502e-07 -19.282555 0 83531 -19.282555 -19.282555 -1.8032943e-10 5.1034647e-09 -7.179737e-09 1.535284e-09 -19.282555 0 Loop time of 1.92038 on 1 procs for 370 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2825517513 -19.2825551867 -19.2825551867 Force two-norm initial, final = 0.0105568 7.73731e-11 Force max component initial, final = 0.00921305 3.0169e-11 Final line search alpha, max atom move = 0.5 1.50845e-11 Iterations, force evaluations = 370 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8582 | 1.8582 | 1.8582 | 0.0 | 96.76 Neigh | 0.003268 | 0.003268 | 0.003268 | 0.0 | 0.17 Comm | 0.015453 | 0.015453 | 0.015453 | 0.0 | 0.80 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.02 Other | | 0.04302 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44670 ave 44670 max 44670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44670 Ave neighs/atom = 385.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83531 -19.281908 -19.281908 0.7897394 -0.56984376 0.85217891 2.086883 -19.281908 0 83600 -19.281911 -19.281911 0.010335801 0.0025078517 0.0041593248 0.024340225 -19.281911 0 83700 -19.281911 -19.281911 -1.8317127e-05 -4.9842841e-06 -4.236271e-05 -7.6043869e-06 -19.281911 0 83800 -19.281911 -19.281911 -2.8693715e-07 8.7402919e-07 -2.7776266e-06 1.042786e-06 -19.281911 0 83900 -19.281911 -19.281911 -1.4629634e-07 -4.4709271e-08 2.3942772e-07 -6.3360746e-07 -19.281911 0 84000 -19.281911 -19.281911 -1.164792e-08 -1.9333033e-08 -2.9114027e-08 1.3503299e-08 -19.281911 0 84070 -19.281911 -19.281911 1.4807421e-09 2.5448133e-09 -1.172101e-09 3.0695139e-09 -19.281911 0 Loop time of 2.79455 on 1 procs for 539 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2819079451 -19.2819110197 -19.2819110197 Force two-norm initial, final = 0.00991587 1.74829e-11 Force max component initial, final = 0.00876905 1.2898e-11 Final line search alpha, max atom move = 1 1.2898e-11 Iterations, force evaluations = 539 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.705 | 2.705 | 2.705 | 0.0 | 96.80 Neigh | 0.0034244 | 0.0034244 | 0.0034244 | 0.0 | 0.12 Comm | 0.02236 | 0.02236 | 0.02236 | 0.0 | 0.80 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.02 Other | | 0.06314 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44670 ave 44670 max 44670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44670 Ave neighs/atom = 385.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84070 -19.281305 -19.281305 0.73971457 -0.52839074 0.79271249 1.954822 -19.281305 0 84100 -19.281308 -19.281308 0.011653863 0.041769876 0.0045865882 -0.011394876 -19.281308 0 84200 -19.281308 -19.281308 -0.00081112338 -0.0013363574 -0.0012279461 0.00013093328 -19.281308 0 84300 -19.281308 -19.281308 1.3931954e-05 5.7786018e-06 2.6277146e-05 9.7401133e-06 -19.281308 0 84400 -19.281308 -19.281308 -6.0735653e-06 -1.856902e-06 -7.1724905e-06 -9.1913032e-06 -19.281308 0 84429 -19.281308 -19.281308 -1.3946393e-09 7.0779896e-08 -4.5749413e-08 -2.9214401e-08 -19.281308 0 Loop time of 1.8789 on 1 procs for 359 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2813051488 -19.2813078445 -19.2813078445 Force two-norm initial, final = 0.00927457 6.56333e-10 Force max component initial, final = 0.00821432 2.97431e-10 Final line search alpha, max atom move = 0.5 1.48716e-10 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8182 | 1.8182 | 1.8182 | 0.0 | 96.77 Neigh | 0.0032401 | 0.0032401 | 0.0032401 | 0.0 | 0.17 Comm | 0.015064 | 0.015064 | 0.015064 | 0.0 | 0.80 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.02 Other | | 0.04205 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44670 ave 44670 max 44670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44670 Ave neighs/atom = 385.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84429 -19.280744 -19.280744 0.6886193 -0.48730685 0.73330309 1.8198617 -19.280744 0 84500 -19.280746 -19.280746 0.030790858 -0.082222227 0.046076329 0.12851847 -19.280746 0 84600 -19.280746 -19.280746 0.011001998 0.05857769 -0.013615673 -0.011956023 -19.280746 0 84700 -19.280746 -19.280746 0.035345697 0.0071295568 0.027155626 0.071751909 -19.280746 0 84800 -19.280746 -19.280746 0.0017832523 0.00021200802 -0.00086373611 0.006001485 -19.280746 0 84900 -19.280746 -19.280746 -0.00052924094 -0.00051573154 -0.00054878373 -0.00052320756 -19.280746 0 85000 -19.280746 -19.280746 8.7090288e-07 1.9137404e-06 2.1387462e-06 -1.439778e-06 -19.280746 0 85100 -19.280746 -19.280746 5.9614772e-07 3.4264468e-07 5.4855818e-07 8.9724029e-07 -19.280746 0 85200 -19.280746 -19.280746 -2.6024009e-09 3.9047492e-08 2.3121538e-08 -6.9976233e-08 -19.280746 0 85272 -19.280746 -19.280746 2.8434071e-10 -1.8732045e-09 1.3206915e-09 1.4055351e-09 -19.280746 0 Loop time of 4.36925 on 1 procs for 843 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2807441191 -19.2807464538 -19.2807464538 Force two-norm initial, final = 0.00862261 1.41303e-11 Force max component initial, final = 0.00764737 7.87174e-12 Final line search alpha, max atom move = 1 7.87174e-12 Iterations, force evaluations = 843 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2318 | 4.2318 | 4.2318 | 0.0 | 96.85 Neigh | 0.0031996 | 0.0031996 | 0.0031996 | 0.0 | 0.07 Comm | 0.035426 | 0.035426 | 0.035426 | 0.0 | 0.81 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.02 Other | | 0.09786 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44670 ave 44670 max 44670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44670 Ave neighs/atom = 385.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85272 -19.280227 -19.280227 0.63578829 -0.49518333 0.6863841 1.7161641 -19.280227 0 85300 -19.280229 -19.280229 -0.034036884 -0.27862708 -0.16348093 0.33999736 -19.280229 0 85400 -19.280229 -19.280229 -0.00043795665 -0.00043804855 -0.00098846314 0.00011264172 -19.280229 0 85500 -19.280229 -19.280229 -1.8522172e-05 1.4436435e-05 9.8394712e-06 -7.9842423e-05 -19.280229 0 85600 -19.280229 -19.280229 3.2657338e-06 3.25212e-06 3.478029e-06 3.0670524e-06 -19.280229 0 85689 -19.280229 -19.280229 6.0499602e-11 -3.3662481e-09 5.088998e-09 -1.541251e-09 -19.280229 0 Loop time of 2.18526 on 1 procs for 417 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2802272034 -19.2802292271 -19.2802292271 Force two-norm initial, final = 0.00815584 3.77262e-11 Force max component initial, final = 0.00721176 2.13856e-11 Final line search alpha, max atom move = 0.5 1.06928e-11 Iterations, force evaluations = 417 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1149 | 2.1149 | 2.1149 | 0.0 | 96.78 Neigh | 0.003227 | 0.003227 | 0.003227 | 0.0 | 0.15 Comm | 0.017521 | 0.017521 | 0.017521 | 0.0 | 0.80 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.02 Other | | 0.04911 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44654 ave 44654 max 44654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44654 Ave neighs/atom = 384.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85689 -19.279754 -19.279754 0.58237042 -0.40910914 0.61445547 1.5417649 -19.279754 0 85700 -19.279756 -19.279756 -0.24195941 -0.1324711 0.029930827 -0.62333796 -19.279756 0 85800 -19.279756 -19.279756 -0.0010363182 2.2745908e-05 -0.00091633734 -0.0022153631 -19.279756 0 85900 -19.279756 -19.279756 3.3624385e-07 7.2542708e-08 7.5457941e-07 1.8160944e-07 -19.279756 0 86000 -19.279756 -19.279756 -3.5030259e-09 3.0856879e-09 -1.8563941e-08 4.9691754e-09 -19.279756 0 86050 -19.279756 -19.279756 -1.8641353e-11 1.6648599e-11 1.0807143e-11 -8.33798e-11 -19.279756 0 Loop time of 1.86968 on 1 procs for 361 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2797544742 -19.2797561487 -19.2797561487 Force two-norm initial, final = 0.00729118 5.06168e-13 Force max component initial, final = 0.00647901 3.50389e-13 Final line search alpha, max atom move = 1 3.50389e-13 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8089 | 1.8089 | 1.8089 | 0.0 | 96.75 Neigh | 0.0032501 | 0.0032501 | 0.0032501 | 0.0 | 0.17 Comm | 0.015166 | 0.015166 | 0.015166 | 0.0 | 0.81 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.02 Other | | 0.04196 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44654 ave 44654 max 44654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44654 Ave neighs/atom = 384.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86050 -19.279325 -19.279325 0.6784457 -0.35974266 0.63085311 1.7642267 -19.279325 0 86100 -19.279327 -19.279327 -0.069268484 -0.021007893 -0.054334105 -0.13246345 -19.279327 0 86200 -19.279327 -19.279327 -0.0078288869 -0.0077405781 -0.019413335 0.003667252 -19.279327 0 86300 -19.279327 -19.279327 -0.0076137958 0.0040530315 -0.016204218 -0.010690201 -19.279327 0 86400 -19.279327 -19.279327 -0.0080813085 -0.01115181 -0.0068760432 -0.0062160727 -19.279327 0 86500 -19.279327 -19.279327 9.3392757e-05 -0.00029339322 0.00022575478 0.00034781671 -19.279327 0 86600 -19.279327 -19.279327 2.7480882e-06 -1.4073624e-05 -0.00021515148 0.00023746937 -19.279327 0 86700 -19.279327 -19.279327 -1.3849026e-05 -8.7201164e-05 -3.1643631e-05 7.7297717e-05 -19.279327 0 86756 -19.279327 -19.279327 -8.6455633e-09 4.76224e-08 -3.4149894e-08 -3.9409196e-08 -19.279327 0 Loop time of 3.66974 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2793254937 -19.2793271181 -19.2793271181 Force two-norm initial, final = 0.00809748 1.7333e-08 Force max component initial, final = 0.00741399 3.25884e-09 Final line search alpha, max atom move = 0.5 1.62942e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5534 | 3.5534 | 3.5534 | 0.0 | 96.83 Neigh | 0.0036721 | 0.0036721 | 0.0036721 | 0.0 | 0.10 Comm | 0.029465 | 0.029465 | 0.029465 | 0.0 | 0.80 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.02 Other | | 0.08243 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44654 ave 44654 max 44654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44654 Ave neighs/atom = 384.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86756 -19.278942 -19.278942 0.47386928 -0.32864577 0.49569955 1.254554 -19.278942 0 86800 -19.278943 -19.278943 0.024763584 0.049183388 0.14154442 -0.11643706 -19.278943 0 86852 -19.278943 -19.278943 8.904752e-05 -4.352482e-05 -1.023664e-05 0.00032090402 -19.278943 0 Loop time of 0.501778 on 1 procs for 96 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2789416047 -19.2789427144 -19.2789427144 Force two-norm initial, final = 0.00592255 2.09727e-06 Force max component initial, final = 0.00527226 1.34859e-06 Final line search alpha, max atom move = 1 1.34859e-06 Iterations, force evaluations = 96 191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48478 | 0.48478 | 0.48478 | 0.0 | 96.61 Neigh | 0.0015779 | 0.0015779 | 0.0015779 | 0.0 | 0.31 Comm | 0.0040808 | 0.0040808 | 0.0040808 | 0.0 | 0.81 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Other | | 0.01123 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44642 ave 44642 max 44642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44642 Ave neighs/atom = 384.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86852 -19.278602 -19.278602 0.41915552 -0.28911609 0.43677799 1.1098047 -19.278602 0 86900 -19.278603 -19.278603 0.036229323 0.044655233 0.026999032 0.037033703 -19.278603 0 87000 -19.278603 -19.278603 0.0090531737 -0.004785731 0.024164918 0.007780334 -19.278603 0 87100 -19.278603 -19.278603 0.00095025838 -0.00050389051 0.0012915194 0.0020631463 -19.278603 0 87200 -19.278603 -19.278603 3.4124664e-05 0.00023354154 -0.00027843479 0.00014726724 -19.278603 0 87207 -19.278603 -19.278603 5.4637162e-07 -1.8596584e-07 8.413782e-07 9.8370249e-07 -19.278603 0 Loop time of 1.83791 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2786019543 -19.27860282 -19.27860282 Force two-norm initial, final = 0.0052351 5.40875e-07 Force max component initial, final = 0.00466401 1.13968e-07 Final line search alpha, max atom move = 0.5 5.69839e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7817 | 1.7817 | 1.7817 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014577 | 0.014577 | 0.014577 | 0.0 | 0.79 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.02 Other | | 0.04125 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44638 ave 44638 max 44638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44638 Ave neighs/atom = 384.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87207 -19.278307 -19.278307 0.36379539 -0.24972276 0.37798437 0.96312457 -19.278307 0 87300 -19.278308 -19.278308 0.029156285 0.016153739 -0.0066614132 0.077976528 -19.278308 0 87400 -19.278308 -19.278308 0.0080729911 0.0018277983 0.010808824 0.011582351 -19.278308 0 87500 -19.278308 -19.278308 0.0012845508 0.0037342641 -0.0011963992 0.0013157877 -19.278308 0 87600 -19.278308 -19.278308 0.00016234421 0.0003975072 5.4869689e-06 8.4038464e-05 -19.278308 0 87700 -19.278308 -19.278308 1.2183806e-07 2.4999036e-07 5.1142589e-07 -3.9590206e-07 -19.278308 0 87800 -19.278308 -19.278308 -3.0626862e-09 -4.1003611e-09 -1.6443783e-09 -3.4433191e-09 -19.278308 0 87812 -19.278308 -19.278308 -6.3611366e-09 -9.9006717e-09 -6.1408036e-10 -8.5686578e-09 -19.278308 0 Loop time of 3.13774 on 1 procs for 605 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2783071304 -19.2783077852 -19.2783077852 Force two-norm initial, final = 0.0045405 5.52172e-11 Force max component initial, final = 0.00404763 4.16092e-11 Final line search alpha, max atom move = 1 4.16092e-11 Iterations, force evaluations = 605 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0417 | 3.0417 | 3.0417 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0249 | 0.0249 | 0.0249 | 0.0 | 0.79 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.02 Other | | 0.07045 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44638 ave 44638 max 44638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44638 Ave neighs/atom = 384.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87812 -19.278057 -19.278057 0.30812259 -0.2105624 0.31927033 0.81565982 -19.278057 0 87900 -19.278058 -19.278058 -0.035859126 -0.051089018 -0.015742876 -0.040745484 -19.278058 0 88000 -19.278058 -19.278058 0.034841322 0.048787908 0.031265513 0.024470547 -19.278058 0 88094 -19.278058 -19.278058 0.00060197408 0.00046608996 0.0010028628 0.00033696948 -19.278058 0 Loop time of 1.46227 on 1 procs for 282 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2780574361 -19.2780579053 -19.2780579053 Force two-norm initial, final = 0.00384319 4.88655e-06 Force max component initial, final = 0.00342793 4.21471e-06 Final line search alpha, max atom move = 1 4.21471e-06 Iterations, force evaluations = 282 563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4175 | 1.4175 | 1.4175 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011607 | 0.011607 | 0.011607 | 0.0 | 0.79 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.02 Other | | 0.03289 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44638 ave 44638 max 44638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44638 Ave neighs/atom = 384.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88094 -19.277853 -19.277853 0.2527304 -0.17110421 0.26165221 0.66764319 -19.277853 0 88100 -19.277853 -19.277853 0.044799405 0.057930229 0.051405538 0.025062448 -19.277853 0 88200 -19.277853 -19.277853 -0.052107564 -0.051470289 -0.047177677 -0.057674726 -19.277853 0 88300 -19.277853 -19.277853 -0.0013764579 -0.020808193 0.0056367296 0.01104209 -19.277853 0 88400 -19.277853 -19.277853 0.00016290468 0.0001333756 0.00010668354 0.00024865488 -19.277853 0 88449 -19.277853 -19.277853 -2.8149483e-07 -4.8711007e-07 -1.5804127e-07 -1.9933316e-07 -19.277853 0 Loop time of 1.83734 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2778531099 -19.2778534239 -19.2778534239 Force two-norm initial, final = 0.00314501 9.21194e-08 Force max component initial, final = 0.0028059 1.8101e-08 Final line search alpha, max atom move = 0.5 9.05051e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7811 | 1.7811 | 1.7811 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014602 | 0.014602 | 0.014602 | 0.0 | 0.79 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.00 Modify | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.02 Other | | 0.04128 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44638 ave 44638 max 44638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44638 Ave neighs/atom = 384.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88449 -19.277694 -19.277694 0.19588208 -0.13272093 0.20211325 0.51825394 -19.277694 0 88500 -19.277695 -19.277695 0.0034518866 0.0045336198 0.001158518 0.0046635219 -19.277695 0 88600 -19.277695 -19.277695 -2.1644941e-05 -3.9530199e-05 2.5752959e-05 -5.1157582e-05 -19.277695 0 88700 -19.277695 -19.277695 -1.2079271e-06 -1.0929391e-05 -6.8351808e-06 1.4140791e-05 -19.277695 0 88800 -19.277695 -19.277695 1.7093037e-06 3.0636558e-06 5.4405849e-07 1.5201968e-06 -19.277695 0 88900 -19.277695 -19.277695 1.5875774e-06 1.5302832e-06 1.8861132e-06 1.3463357e-06 -19.277695 0 88919 -19.277695 -19.277695 2.2179428e-08 3.4940932e-08 3.2438167e-08 -8.408144e-10 -19.277695 0 Loop time of 2.43394 on 1 procs for 470 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2776943462 -19.2776945358 -19.2776945358 Force two-norm initial, final = 0.00243982 2.90639e-10 Force max component initial, final = 0.00217808 1.46848e-10 Final line search alpha, max atom move = 0.5 7.3424e-11 Iterations, force evaluations = 470 939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.359 | 2.359 | 2.359 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019353 | 0.019353 | 0.019353 | 0.0 | 0.80 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.02 Other | | 0.05507 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44662 ave 44662 max 44662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44662 Ave neighs/atom = 385.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88919 -19.277581 -19.277581 0.13945145 -0.093986798 0.14365383 0.36868733 -19.277581 0 89000 -19.277581 -19.277581 0.00029862138 0.00019331918 0.00044883828 0.00025370667 -19.277581 0 89100 -19.277581 -19.277581 -3.4438438e-07 4.3012248e-07 1.1066664e-06 -2.569942e-06 -19.277581 0 89157 -19.277581 -19.277581 4.8825899e-07 -1.7474882e-06 6.6491443e-06 -3.4368791e-06 -19.277581 0 Loop time of 1.24176 on 1 procs for 238 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2775812941 -19.2775813901 -19.2775813901 Force two-norm initial, final = 0.00173512 3.24991e-08 Force max component initial, final = 0.0015495 2.79448e-08 Final line search alpha, max atom move = 1 2.79448e-08 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2037 | 1.2037 | 1.2037 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098679 | 0.0098679 | 0.0098679 | 0.0 | 0.79 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Other | | 0.0279 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44694 ave 44694 max 44694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44694 Ave neighs/atom = 385.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89157 -19.277515 -19.277515 0.0076523806 -0.19626508 0.047225371 0.17199685 -19.277515 0 89200 -19.277515 -19.277515 -0.00021567444 -0.00049058395 -0.0010839503 0.00092751094 -19.277515 0 89300 -19.277515 -19.277515 -0.00025348106 -0.00010403367 -0.00031629803 -0.00034011148 -19.277515 0 89355 -19.277515 -19.277515 -5.5379442e-07 6.6109385e-06 -4.5617792e-06 -3.7105425e-06 -19.277515 0 Loop time of 1.02812 on 1 procs for 198 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2775148293 -19.2775148576 -19.2775148576 Force two-norm initial, final = 0.00112731 7.46215e-08 Force max component initial, final = 0.000824855 2.77843e-08 Final line search alpha, max atom move = 0.5 1.38921e-08 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99646 | 0.99646 | 0.99646 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082111 | 0.0082111 | 0.0082111 | 0.0 | 0.80 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Other | | 0.02322 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44694 ave 44694 max 44694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44694 Ave neighs/atom = 385.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89355 -19.277495 -19.277495 0.025731506 -0.017606555 0.026544029 0.068257044 -19.277495 0 89400 -19.277495 -19.277495 0.0007898674 -0.0020295808 -0.0011979803 0.0055971633 -19.277495 0 89500 -19.277495 -19.277495 0.00091571757 0.00056791136 -0.00046247171 0.0026417131 -19.277495 0 89600 -19.277495 -19.277495 0.00066766465 0.00014452701 0.0008126445 0.0010458224 -19.277495 0 89647 -19.277495 -19.277495 -6.1681981e-06 -8.240557e-06 -0.00013572977 0.00012546573 -19.277495 0 Loop time of 1.51622 on 1 procs for 292 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2774946498 -19.2774946532 -19.2774946532 Force two-norm initial, final = 0.00032151 7.84222e-07 Force max component initial, final = 0.000286868 5.70441e-07 Final line search alpha, max atom move = 1 5.70441e-07 Iterations, force evaluations = 292 583 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4695 | 1.4695 | 1.4695 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012094 | 0.012094 | 0.012094 | 0.0 | 0.80 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.02 Other | | 0.03424 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44694 ave 44694 max 44694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44694 Ave neighs/atom = 385.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89647 -19.27752 -19.27752 -0.030883844 0.020917358 -0.031885853 -0.081683038 -19.27752 0 89700 -19.27752 -19.27752 0.0029776002 0.004276158 0.0026216548 0.0020349878 -19.27752 0 89800 -19.27752 -19.27752 0.0001269116 -3.6613614e-05 -0.00018846066 0.00060580907 -19.27752 0 89900 -19.27752 -19.27752 -7.2179994e-05 -2.5618946e-05 -0.0001424061 -4.8514931e-05 -19.27752 0 90000 -19.27752 -19.27752 -6.7405278e-07 3.8929754e-05 -3.5709195e-05 -5.2427171e-06 -19.27752 0 90002 -19.27752 -19.27752 -4.7195245e-10 -9.3731153e-08 8.6518004e-08 5.7972912e-09 -19.27752 0 Loop time of 1.83765 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2775203869 -19.2775203915 -19.2775203915 Force two-norm initial, final = 0.000384424 1.73479e-08 Force max component initial, final = 0.000343295 3.1579e-09 Final line search alpha, max atom move = 0.5 1.57895e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7816 | 1.7816 | 1.7816 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014566 | 0.014566 | 0.014566 | 0.0 | 0.79 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.00 Modify | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.02 Other | | 0.04107 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44646 ave 44646 max 44646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44646 Ave neighs/atom = 384.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90002 -19.277593 -19.277593 -0.012814296 0.19940064 -0.05240348 -0.18544005 -19.277593 0 90100 -19.277593 -19.277593 -0.00076777108 -0.0021007706 5.3703043e-05 -0.00025624573 -19.277593 0 90200 -19.277593 -19.277593 -2.734902e-05 3.7299674e-05 -0.00013623751 1.6890778e-05 -19.277593 0 90300 -19.277593 -19.277593 3.0370473e-05 5.537523e-05 -1.6402065e-05 5.2138254e-05 -19.277593 0 90372 -19.277593 -19.277593 1.3856557e-08 -2.4347608e-07 1.4266767e-06 -1.141631e-06 -19.277593 0 Loop time of 1.91077 on 1 procs for 370 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2775925961 -19.2775926277 -19.2775926277 Force two-norm initial, final = 0.00117888 2.84338e-08 Force max component initial, final = 0.000838034 6.15875e-09 Final line search alpha, max atom move = 0.5 3.07937e-09 Iterations, force evaluations = 370 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8518 | 1.8518 | 1.8518 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015233 | 0.015233 | 0.015233 | 0.0 | 0.80 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.02 Other | | 0.04328 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44646 ave 44646 max 44646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44646 Ave neighs/atom = 384.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90372 -19.277711 -19.277711 -0.14437027 0.097139975 -0.14860275 -0.38164802 -19.277711 0 90400 -19.277711 -19.277711 0.02531722 0.0093623475 -0.0004053374 0.06699465 -19.277711 0 90500 -19.277711 -19.277711 -3.5128322e-05 -0.00013456577 -8.9902514e-05 0.00011908332 -19.277711 0 90600 -19.277711 -19.277711 4.7339094e-05 -2.2464606e-05 4.1038087e-05 0.0001234438 -19.277711 0 90668 -19.277711 -19.277711 1.8148982e-06 -3.9924171e-07 2.0219238e-06 3.8220124e-06 -19.277711 0 Loop time of 1.53335 on 1 procs for 296 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2777111958 -19.277711298 -19.277711298 Force two-norm initial, final = 0.00179549 2.2639e-08 Force max component initial, final = 0.00160398 1.6063e-08 Final line search alpha, max atom move = 1 1.6063e-08 Iterations, force evaluations = 296 591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4857 | 1.4857 | 1.4857 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012141 | 0.012141 | 0.012141 | 0.0 | 0.79 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.00 Modify | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.02 Other | | 0.0352 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44614 ave 44614 max 44614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44614 Ave neighs/atom = 384.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90668 -19.277876 -19.277876 -0.20057452 0.13571429 -0.20681223 -0.53062561 -19.277876 0 90700 -19.277876 -19.277876 0.011752983 0.012398202 0.015452751 0.0074079963 -19.277876 0 90800 -19.277876 -19.277876 0.031011331 0.039512508 0.022174117 0.031347368 -19.277876 0 90900 -19.277876 -19.277876 0.00025842387 0.00014447566 0.00032928466 0.00030151128 -19.277876 0 91000 -19.277876 -19.277876 0.00029495195 0.00029438284 0.00017923915 0.00041123385 -19.277876 0 91038 -19.277876 -19.277876 2.0992199e-08 2.805572e-06 -5.4150184e-06 2.6724231e-06 -19.277876 0 Loop time of 1.90711 on 1 procs for 370 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2778755048 -19.2778757027 -19.2778757027 Force two-norm initial, final = 0.00249737 3.96398e-08 Force max component initial, final = 0.00223008 2.27578e-08 Final line search alpha, max atom move = 0.5 1.13789e-08 Iterations, force evaluations = 370 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8488 | 1.8488 | 1.8488 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015126 | 0.015126 | 0.015126 | 0.0 | 0.79 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.02 Other | | 0.04284 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44590 ave 44590 max 44590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44590 Ave neighs/atom = 384.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91038 -19.278085 -19.278085 -0.25652387 0.17435567 -0.26502379 -0.67890349 -19.278085 0 91100 -19.278086 -19.278086 0.0017686409 0.027109194 0.016162432 -0.037965703 -19.278086 0 91200 -19.278086 -19.278086 0.0064167751 0.00018867434 0.0061012912 0.01296036 -19.278086 0 91300 -19.278086 -19.278086 -0.00056498391 -0.00090521622 -0.001023906 0.0002341705 -19.278086 0 91400 -19.278086 -19.278086 -0.00022096952 -0.00021246953 -0.00021763391 -0.00023280512 -19.278086 0 91500 -19.278086 -19.278086 1.032975e-05 1.8730044e-05 -3.3245493e-06 1.5583756e-05 -19.278086 0 91600 -19.278086 -19.278086 1.8746327e-06 -2.94735e-06 -3.7134853e-07 8.9425966e-06 -19.278086 0 91700 -19.278086 -19.278086 4.8697311e-07 -5.2670806e-08 6.8714849e-07 8.2644166e-07 -19.278086 0 91800 -19.278086 -19.278086 7.517635e-09 9.8572851e-09 2.3048975e-08 -1.0353355e-08 -19.278086 0 91881 -19.278086 -19.278086 -3.1083546e-10 -9.7894105e-10 2.5605175e-10 -2.0961707e-10 -19.278086 0 Loop time of 4.38091 on 1 procs for 843 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2780853658 -19.2780856904 -19.2780856904 Force two-norm initial, final = 0.00319659 4.35999e-12 Force max component initial, final = 0.00285324 4.11417e-12 Final line search alpha, max atom move = 1 4.11417e-12 Iterations, force evaluations = 843 1683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2465 | 4.2465 | 4.2465 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034856 | 0.034856 | 0.034856 | 0.0 | 0.80 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.02 Other | | 0.09867 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44590 ave 44590 max 44590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44590 Ave neighs/atom = 384.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91881 -19.278341 -19.278341 -0.31214672 0.2130809 -0.32322554 -0.82629552 -19.278341 0 91900 -19.278341 -19.278341 -0.0083229564 0.022135497 0.016084658 -0.063189024 -19.278341 0 92000 -19.278341 -19.278341 -0.0032101023 -0.0047210879 -0.0037267001 -0.0011825188 -19.278341 0 92100 -19.278341 -19.278341 0.00023408099 0.00011404705 0.00025963579 0.00032856014 -19.278341 0 92182 -19.278341 -19.278341 3.5189352e-06 6.1966254e-06 5.1573365e-06 -7.9715641e-07 -19.278341 0 Loop time of 1.57039 on 1 procs for 301 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2783405816 -19.278341063 -19.278341063 Force two-norm initial, final = 0.00389244 3.50164e-08 Force max component initial, final = 0.00347266 2.60422e-08 Final line search alpha, max atom move = 1 2.60422e-08 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5224 | 1.5224 | 1.5224 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012428 | 0.012428 | 0.012428 | 0.0 | 0.79 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.00 Modify | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.02 Other | | 0.03524 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44590 ave 44590 max 44590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44590 Ave neighs/atom = 384.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92182 -19.278641 -19.278641 -0.36737215 0.25193097 -0.38143804 -0.97260939 -19.278641 0 92200 -19.278641 -19.278641 0.052715074 0.026034954 -0.011438779 0.14354905 -19.278641 0 92300 -19.278642 -19.278642 -0.0072582566 -0.013478542 -0.017688458 0.00939223 -19.278642 0 92400 -19.278642 -19.278642 -0.001635432 0.010726112 0.0070846405 -0.022717048 -19.278642 0 92500 -19.278642 -19.278642 0.001316649 0.00046614839 0.00074426237 0.0027395362 -19.278642 0 92600 -19.278642 -19.278642 -3.5116365e-05 2.9060654e-06 -2.4976775e-05 -8.3278384e-05 -19.278642 0 92639 -19.278642 -19.278642 -7.1907643e-05 -5.2685432e-05 -0.00012545772 -3.7579782e-05 -19.278642 0 Loop time of 2.37063 on 1 procs for 457 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2786409059 -19.2786415737 -19.2786415737 Force two-norm initial, final = 0.00458424 5.93686e-07 Force max component initial, final = 0.00408753 5.2725e-07 Final line search alpha, max atom move = 1 5.2725e-07 Iterations, force evaluations = 457 913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2981 | 2.2981 | 2.2981 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018826 | 0.018826 | 0.018826 | 0.0 | 0.79 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.02 Other | | 0.0532 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44606 ave 44606 max 44606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44606 Ave neighs/atom = 384.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92639 -19.278986 -19.278986 -0.42221059 0.29085808 -0.43980318 -1.1176867 -19.278986 0 92700 -19.278987 -19.278987 0.00093928512 -0.01197522 -0.088438852 0.10323193 -19.278987 0 92800 -19.278987 -19.278987 -0.014022178 -0.0083064527 0.02744826 -0.061208342 -19.278987 0 92900 -19.278987 -19.278987 0.00038179303 0.00023838733 -0.00026702263 0.0011740144 -19.278987 0 92994 -19.278987 -19.278987 9.9211493e-08 1.6429342e-06 -2.1332412e-06 7.8794151e-07 -19.278987 0 Loop time of 1.83904 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2789860412 -19.2789869241 -19.2789869241 Force two-norm initial, final = 0.00527153 4.3968e-07 Force max component initial, final = 0.00469719 8.89566e-08 Final line search alpha, max atom move = 0.5 4.44783e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7827 | 1.7827 | 1.7827 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01459 | 0.01459 | 0.01459 | 0.0 | 0.79 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.02 Other | | 0.04139 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44590 ave 44590 max 44590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44590 Ave neighs/atom = 384.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92994 -19.279376 -19.279376 -0.47636072 0.33006772 -0.4979371 -1.2612128 -19.279376 0 93000 -19.279376 -19.279376 -0.13878482 -0.13177897 -0.17019765 -0.11437783 -19.279376 0 93100 -19.279377 -19.279377 -0.1011959 -0.069023827 -0.11980267 -0.11476121 -19.279377 0 93200 -19.279377 -19.279377 0.0055595725 0.019771153 0.0054768323 -0.0085692674 -19.279377 0 93300 -19.279377 -19.279377 0.00087345439 0.0005830252 3.3088464e-05 0.0020042495 -19.279377 0 93347 -19.279377 -19.279377 7.7418414e-06 -1.5545872e-05 -1.1660384e-05 5.0431781e-05 -19.279377 0 Loop time of 1.85179 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2793756355 -19.2793767601 -19.2793767601 Force two-norm initial, final = 0.00595275 5.33484e-07 Force max component initial, final = 0.00530031 2.11942e-07 Final line search alpha, max atom move = 0.5 1.05971e-07 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7933 | 1.7933 | 1.7933 | 0.0 | 96.84 Neigh | 0.0016131 | 0.0016131 | 0.0016131 | 0.0 | 0.09 Comm | 0.014836 | 0.014836 | 0.014836 | 0.0 | 0.80 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.02 Other | | 0.04165 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44595 ave 44595 max 44595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44595 Ave neighs/atom = 384.44 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93347 -19.279809 -19.279809 -0.52994899 0.36939769 -0.55622321 -1.4030215 -19.279809 0 93400 -19.279811 -19.279811 -0.0018645323 0.092001626 0.071496785 -0.16909201 -19.279811 0 93500 -19.279811 -19.279811 -0.0038805193 -0.0044107923 -0.0030771904 -0.0041535752 -19.279811 0 93515 -19.279811 -19.279811 0.00053958453 -0.0005528574 0.00055977301 0.001611838 -19.279811 0 Loop time of 0.874138 on 1 procs for 168 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2798092717 -19.2798106675 -19.2798106675 Force two-norm initial, final = 0.00662768 1.1585e-05 Force max component initial, final = 0.00589618 6.77375e-06 Final line search alpha, max atom move = 1 6.77375e-06 Iterations, force evaluations = 168 336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84552 | 0.84552 | 0.84552 | 0.0 | 96.73 Neigh | 0.0016131 | 0.0016131 | 0.0016131 | 0.0 | 0.18 Comm | 0.0072534 | 0.0072534 | 0.0072534 | 0.0 | 0.83 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Other | | 0.01956 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44595 ave 44595 max 44595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44595 Ave neighs/atom = 384.44 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93515 -19.280286 -19.280286 -0.58231288 0.40843527 -0.6139621 -1.5414118 -19.280286 0 93600 -19.280288 -19.280288 0.023297068 0.033122551 0.000243751 0.036524902 -19.280288 0 93700 -19.280288 -19.280288 -0.004477346 -0.0065501159 0.00088992959 -0.0077718518 -19.280288 0 93800 -19.280288 -19.280288 -0.0030627619 -0.0090894067 0.00021330372 -0.00031218286 -19.280288 0 93900 -19.280288 -19.280288 0.001649599 0.0021506028 -0.00057233764 0.0033705318 -19.280288 0 93934 -19.280288 -19.280288 -8.6577678e-05 0.00044876321 -0.00019408055 -0.00051441569 -19.280288 0 Loop time of 2.17678 on 1 procs for 419 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2802864833 -19.280288169 -19.280288169 Force two-norm initial, final = 0.00728866 3.30377e-06 Force max component initial, final = 0.00647767 2.1618e-06 Final line search alpha, max atom move = 1 2.1618e-06 Iterations, force evaluations = 419 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1079 | 2.1079 | 2.1079 | 0.0 | 96.84 Neigh | 0.0015991 | 0.0015991 | 0.0015991 | 0.0 | 0.07 Comm | 0.017345 | 0.017345 | 0.017345 | 0.0 | 0.80 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.00 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.02 Other | | 0.04943 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44595 ave 44595 max 44595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44595 Ave neighs/atom = 384.44 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93934 -19.280808 -19.280808 -0.63563962 0.49463216 -0.68570137 -1.7158497 -19.280808 0 94000 -19.28081 -19.28081 0.041893785 0.0035381622 -0.032230055 0.15437325 -19.28081 0 94100 -19.28081 -19.28081 0.0035195496 -0.0060121495 0.0052359834 0.011334815 -19.28081 0 94200 -19.28081 -19.28081 0.0016041474 0.0023467056 0.0023481373 0.00011759921 -19.28081 0 94300 -19.28081 -19.28081 -0.00046960893 -0.00019757856 -0.0015422895 0.00033104125 -19.28081 0 94400 -19.28081 -19.28081 -3.8780889e-06 -2.7305511e-05 -1.7580169e-05 3.3251413e-05 -19.28081 0 94500 -19.28081 -19.28081 -1.7000366e-05 -1.2876078e-05 -1.6783154e-05 -2.1341865e-05 -19.28081 0 94600 -19.28081 -19.28081 1.299757e-06 6.1306444e-06 3.770656e-06 -6.0020293e-06 -19.28081 0 94700 -19.28081 -19.28081 -1.1502427e-07 -7.8680615e-08 -1.2715194e-07 -1.3924025e-07 -19.28081 0 94800 -19.28081 -19.28081 -3.4059969e-08 -1.580426e-08 -3.6931904e-08 -4.9443743e-08 -19.28081 0 94816 -19.28081 -19.28081 1.6039087e-08 1.7798736e-08 1.9635627e-08 1.0682897e-08 -19.28081 0 Loop time of 4.57465 on 1 procs for 882 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2808080029 -19.2808100431 -19.2808100431 Force two-norm initial, final = 0.00815281 1.23244e-10 Force max component initial, final = 0.0072106 8.25146e-11 Final line search alpha, max atom move = 1 8.25146e-11 Iterations, force evaluations = 882 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4328 | 4.4328 | 4.4328 | 0.0 | 96.90 Neigh | 0.0015991 | 0.0015991 | 0.0015991 | 0.0 | 0.03 Comm | 0.03654 | 0.03654 | 0.03654 | 0.0 | 0.80 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.02 Other | | 0.1028 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44611 ave 44611 max 44611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44611 Ave neighs/atom = 384.578 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94816 -19.281374 -19.281374 -0.76263746 0.40196874 -0.769457 -1.9204241 -19.281374 0 94900 -19.281376 -19.281376 -0.012290431 -0.017990304 -0.0074965837 -0.011384404 -19.281376 0 95000 -19.281376 -19.281376 -7.4079585e-05 -0.00013016584 -0.00014676067 5.4687748e-05 -19.281376 0 95100 -19.281376 -19.281376 -8.9351534e-06 -3.3144019e-05 -2.5758253e-05 3.2096812e-05 -19.281376 0 95171 -19.281376 -19.281376 -3.7707145e-09 -1.0016082e-08 2.4691117e-08 -2.5987178e-08 -19.281376 0 Loop time of 1.84319 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2813740144 -19.2813764563 -19.2813764563 Force two-norm initial, final = 0.00898019 9.90704e-09 Force max component initial, final = 0.00807015 1.75388e-09 Final line search alpha, max atom move = 0.5 8.76939e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7859 | 1.7859 | 1.7859 | 0.0 | 96.89 Neigh | 0.0016239 | 0.0016239 | 0.0016239 | 0.0 | 0.09 Comm | 0.014496 | 0.014496 | 0.014496 | 0.0 | 0.79 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.02 Other | | 0.04083 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44611 ave 44611 max 44611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44611 Ave neighs/atom = 384.578 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95171 -19.281982 -19.281982 -0.73818325 0.52624855 -0.79024207 -1.9505562 -19.281982 0 95200 -19.281985 -19.281985 -0.23049277 -0.34072256 -0.093651835 -0.2571039 -19.281985 0 95300 -19.281985 -19.281985 -0.017134394 -0.00055754956 -0.042729833 -0.0081157987 -19.281985 0 95400 -19.281985 -19.281985 0.01287516 -0.011398739 0.040747042 0.0092771768 -19.281985 0 95500 -19.281985 -19.281985 0.00027144673 0.0029401272 -0.0025360941 0.00041030704 -19.281985 0 95600 -19.281985 -19.281985 0.00029528119 -0.0005052881 0.0014929718 -0.00010184017 -19.281985 0 95700 -19.281985 -19.281985 -0.00012249075 -0.00036413333 6.9054201e-05 -7.2393118e-05 -19.281985 0 95800 -19.281985 -19.281985 4.2605182e-05 3.8352634e-06 0.0001015502 2.2430081e-05 -19.281985 0 95877 -19.281985 -19.281985 -9.4306566e-09 -5.5720459e-08 -7.1723158e-08 9.9151648e-08 -19.281985 0 Loop time of 3.66579 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2819821632 -19.2819848714 -19.2819848714 Force two-norm initial, final = 0.00925196 9.41531e-09 Force max component initial, final = 0.00819659 1.73596e-09 Final line search alpha, max atom move = 0.5 8.6798e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5533 | 3.5533 | 3.5533 | 0.0 | 96.93 Neigh | 0.0016048 | 0.0016048 | 0.0016048 | 0.0 | 0.04 Comm | 0.028804 | 0.028804 | 0.028804 | 0.0 | 0.79 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.02 Other | | 0.08129 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44611 ave 44611 max 44611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44611 Ave neighs/atom = 384.578 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95877 -19.282631 -19.282631 -0.78726848 0.56698917 -0.84860206 -2.0801925 -19.282631 0 95900 -19.282634 -19.282634 -0.065248215 -0.082341506 -0.073096474 -0.040306665 -19.282634 0 96000 -19.282634 -19.282634 -0.016067711 0.0053238046 -0.016447874 -0.037079063 -19.282634 0 96100 -19.282634 -19.282634 0.0062411308 0.012277232 0.0078549128 -0.0014087526 -19.282634 0 96200 -19.282634 -19.282634 0.0026939576 0.00045541539 -0.002331724 0.0099581815 -19.282634 0 96300 -19.282634 -19.282634 0.00078551939 -6.4589752e-05 0.00081068228 0.0016104657 -19.282634 0 96400 -19.282634 -19.282634 0.00036958878 0.00041512385 0.00051745507 0.00017618743 -19.282634 0 96500 -19.282634 -19.282634 2.6330644e-05 0.00028281676 2.8162806e-05 -0.00023198763 -19.282634 0 96588 -19.282634 -19.282634 -1.2448818e-08 -4.7541245e-07 2.6996221e-06 -2.2615561e-06 -19.282634 0 Loop time of 3.67123 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2826311286 -19.2826342137 -19.2826342137 Force two-norm initial, final = 0.0098815 5.20238e-08 Force max component initial, final = 0.00874115 1.13438e-08 Final line search alpha, max atom move = 0.5 5.67192e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5581 | 3.5581 | 3.5581 | 0.0 | 96.92 Neigh | 0.0016069 | 0.0016069 | 0.0016069 | 0.0 | 0.04 Comm | 0.029012 | 0.029012 | 0.029012 | 0.0 | 0.79 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.02 Other | | 0.08177 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44595 ave 44595 max 44595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44595 Ave neighs/atom = 384.44 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96588 -19.28332 -19.28332 -0.7978346 0.69694768 -0.90693495 -2.1835165 -19.28332 0 96600 -19.283323 -19.283323 -0.018429402 0.32690935 0.040926231 -0.42312379 -19.283323 0 96700 -19.283324 -19.283324 0.00030877013 -0.00020773836 0.0015991478 -0.00046509904 -19.283324 0 96800 -19.283324 -19.283324 0.00020234376 0.00032364487 0.00011547821 0.00016790821 -19.283324 0 96843 -19.283324 -19.283324 -0.00024124865 -0.00038775009 -0.00027418681 -6.1809043e-05 -19.283324 0 Loop time of 1.31719 on 1 procs for 255 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2833204617 -19.2833239047 -19.2833239047 Force two-norm initial, final = 0.0105105 2.02703e-06 Force max component initial, final = 0.00917512 1.62927e-06 Final line search alpha, max atom move = 1 1.62927e-06 Iterations, force evaluations = 255 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2755 | 1.2755 | 1.2755 | 0.0 | 96.84 Neigh | 0.001616 | 0.001616 | 0.001616 | 0.0 | 0.12 Comm | 0.0104 | 0.0104 | 0.0104 | 0.0 | 0.79 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.00 Modify | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.02 Other | | 0.02933 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44611 ave 44611 max 44611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44611 Ave neighs/atom = 384.578 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96843 -19.284051 -19.284051 -1.0328185 0.43759356 -0.99931991 -2.5367291 -19.284051 0 96900 -19.284055 -19.284055 0.092451144 0.10425841 0.082973468 0.090121551 -19.284055 0 97000 -19.284055 -19.284055 0.018156898 0.024306642 0.011121866 0.019042185 -19.284055 0 97100 -19.284055 -19.284055 -0.002271688 0.0010505252 -0.0050138043 -0.002851785 -19.284055 0 97200 -19.284055 -19.284055 5.1803405e-07 -1.6994747e-05 -1.5947849e-05 3.4496698e-05 -19.284055 0 97252 -19.284055 -19.284055 -7.9979127e-06 -1.1051267e-05 4.2027176e-06 -1.7145189e-05 -19.284055 0 Loop time of 2.11614 on 1 procs for 409 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2840509749 -19.2840550989 -19.2840550989 Force two-norm initial, final = 0.0117584 1.37658e-07 Force max component initial, final = 0.0106591 7.20424e-08 Final line search alpha, max atom move = 1 7.20424e-08 Iterations, force evaluations = 409 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0504 | 2.0504 | 2.0504 | 0.0 | 96.89 Neigh | 0.0016239 | 0.0016239 | 0.0016239 | 0.0 | 0.08 Comm | 0.016711 | 0.016711 | 0.016711 | 0.0 | 0.79 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.00 Modify | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.02 Other | | 0.04699 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44595 ave 44595 max 44595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44595 Ave neighs/atom = 384.44 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97252 -19.284821 -19.284821 -0.85358279 0.81151939 -1.0240313 -2.3482365 -19.284821 0 97300 -19.284825 -19.284825 0.002329822 0.0073485389 0.021992777 -0.02235185 -19.284825 0 97400 -19.284825 -19.284825 0.00011854364 0.00017138246 0.00014013222 4.4116233e-05 -19.284825 0 97500 -19.284825 -19.284825 4.2228016e-06 2.8428122e-06 -4.4724422e-06 1.4298035e-05 -19.284825 0 97600 -19.284825 -19.284825 -3.6057904e-07 -4.6116246e-07 -4.2266246e-07 -1.979122e-07 -19.284825 0 97657 -19.284825 -19.284825 1.3617454e-08 1.0628228e-08 2.1385873e-08 8.8382617e-09 -19.284825 0 Loop time of 2.10418 on 1 procs for 405 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2848208679 -19.2848250479 -19.2848250479 Force two-norm initial, final = 0.0114641 1.07145e-10 Force max component initial, final = 0.00986674 8.98568e-11 Final line search alpha, max atom move = 1 8.98568e-11 Iterations, force evaluations = 405 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0369 | 2.0369 | 2.0369 | 0.0 | 96.80 Neigh | 0.0032773 | 0.0032773 | 0.0032773 | 0.0 | 0.16 Comm | 0.016695 | 0.016695 | 0.016695 | 0.0 | 0.79 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.02 Other | | 0.0468 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44547 ave 44547 max 44547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44547 Ave neighs/atom = 384.026 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97657 -19.285627 -19.285627 -0.97175252 0.73169465 -1.0819707 -2.5649815 -19.285627 0 97700 -19.285632 -19.285632 0.0068042057 0.024824153 0.0083050115 -0.012716548 -19.285632 0 97800 -19.285632 -19.285632 -0.010379863 0.022282087 -0.022504609 -0.030917067 -19.285632 0 97900 -19.285632 -19.285632 -1.4032548e-05 -0.00022262304 0.0013974349 -0.0012169095 -19.285632 0 98000 -19.285632 -19.285632 1.7727418e-05 -0.00072991667 0.00054068669 0.00024241224 -19.285632 0 98100 -19.285632 -19.285632 -6.1446903e-05 -3.941244e-06 -0.00027918028 9.8780813e-05 -19.285632 0 98172 -19.285632 -19.285632 -0.00018760381 -0.00038855164 -0.00034952224 0.00017526244 -19.285632 0 Loop time of 2.6629 on 1 procs for 515 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2856271678 -19.285631884 -19.285631884 Force two-norm initial, final = 0.0122723 2.32578e-06 Force max component initial, final = 0.0107772 1.6325e-06 Final line search alpha, max atom move = 1 1.6325e-06 Iterations, force evaluations = 515 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5804 | 2.5804 | 2.5804 | 0.0 | 96.90 Neigh | 0.001642 | 0.001642 | 0.001642 | 0.0 | 0.06 Comm | 0.020962 | 0.020962 | 0.020962 | 0.0 | 0.79 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.02 Other | | 0.05929 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44563 ave 44563 max 44563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44563 Ave neighs/atom = 384.164 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98172 -19.286469 -19.286469 -1.0134031 0.77407238 -1.1402857 -2.6739961 -19.286469 0 98200 -19.286474 -19.286474 -0.016526812 -0.1248191 -0.05972444 0.1349631 -19.286474 0 98300 -19.286474 -19.286474 0.0023270826 0.0085021672 -0.012041797 0.010520877 -19.286474 0 98400 -19.286474 -19.286474 -2.0201366e-05 -0.00010487133 0.00017343588 -0.00012916864 -19.286474 0 98447 -19.286474 -19.286474 -1.0181161e-06 -0.00011379884 3.0661394e-05 8.0083098e-05 -19.286474 0 Loop time of 1.4251 on 1 procs for 275 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2864688394 -19.2864739758 -19.2864739758 Force two-norm initial, final = 0.0128251 6.25387e-07 Force max component initial, final = 0.0112349 4.78111e-07 Final line search alpha, max atom move = 1 4.78111e-07 Iterations, force evaluations = 275 549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3799 | 1.3799 | 1.3799 | 0.0 | 96.82 Neigh | 0.001595 | 0.001595 | 0.001595 | 0.0 | 0.11 Comm | 0.011373 | 0.011373 | 0.011373 | 0.0 | 0.80 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Modify | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Other | | 0.032 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44203 ave 44203 max 44203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44203 Ave neighs/atom = 381.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98447 -19.287344 -19.287344 -1.0526624 0.81758497 -1.1976688 -2.7779033 -19.287344 0 98500 -19.28735 -19.28735 -0.0020561037 0.0055915806 -0.0053584648 -0.0064014269 -19.28735 0 98600 -19.28735 -19.28735 0.00048866641 0.0015167777 0.0032649613 -0.0033157397 -19.28735 0 98700 -19.28735 -19.28735 0.00026002887 -1.9561462e-06 0.00083713333 -5.509057e-05 -19.28735 0 98800 -19.28735 -19.28735 -6.8352477e-07 2.054317e-05 -6.6915873e-06 -1.5902157e-05 -19.28735 0 98900 -19.28735 -19.28735 -4.4179074e-08 -8.325694e-08 -8.6123321e-09 -4.066795e-08 -19.28735 0 99000 -19.28735 -19.28735 -3.3207307e-09 -3.311596e-09 -1.7853068e-09 -4.8652894e-09 -19.28735 0 99100 -19.28735 -19.28735 9.3104745e-11 -4.703576e-10 1.7432085e-10 5.7535098e-10 -19.28735 0 99114 -19.28735 -19.28735 1.8484102e-10 3.1634034e-10 7.9694591e-11 1.5848814e-10 -19.28735 0 Loop time of 3.43204 on 1 procs for 667 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2873442179 -19.2873497731 -19.2873497731 Force two-norm initial, final = 0.0133585 1.5534e-12 Force max component initial, final = 0.0116711 1.32902e-12 Final line search alpha, max atom move = 1 1.32902e-12 Iterations, force evaluations = 667 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3259 | 3.3259 | 3.3259 | 0.0 | 96.91 Neigh | 0.0016181 | 0.0016181 | 0.0016181 | 0.0 | 0.05 Comm | 0.027295 | 0.027295 | 0.027295 | 0.0 | 0.80 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.02 Other | | 0.07652 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44203 ave 44203 max 44203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44203 Ave neighs/atom = 381.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99114 -19.288252 -19.288252 -1.0898982 0.86142992 -1.2552061 -2.8759183 -19.288252 0 99200 -19.288257 -19.288257 -0.12957997 0.096085785 -0.23993046 -0.24489525 -19.288257 0 99300 -19.288258 -19.288258 0.0026114688 -0.0010909121 0.0049162221 0.0040090965 -19.288258 0 99400 -19.288258 -19.288258 -0.0044288837 0.00018428454 -0.0079571287 -0.0055138069 -19.288258 0 99402 -19.288258 -19.288258 0.0026218598 8.2834516e-05 0.0043013697 0.0034813752 -19.288258 0 Loop time of 1.48005 on 1 procs for 288 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2882515919 -19.2882575584 -19.2882575584 Force two-norm initial, final = 0.0138704 2.33825e-05 Force max component initial, final = 0.0120826 1.80709e-05 Final line search alpha, max atom move = 1 1.80709e-05 Iterations, force evaluations = 288 575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4332 | 1.4332 | 1.4332 | 0.0 | 96.84 Neigh | 0.0016129 | 0.0016129 | 0.0016129 | 0.0 | 0.11 Comm | 0.011829 | 0.011829 | 0.011829 | 0.0 | 0.80 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.02 Other | | 0.03306 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44139 ave 44139 max 44139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44139 Ave neighs/atom = 380.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99402 -19.289189 -19.289189 -1.1220761 0.90573685 -1.3080618 -2.9639033 -19.289189 0 99500 -19.289195 -19.289195 -0.026400512 0.00030231509 -0.058261718 -0.021242134 -19.289195 0 99600 -19.289195 -19.289195 -0.027803929 -0.021124899 -0.041183538 -0.021103351 -19.289195 0 99700 -19.289195 -19.289195 -0.0015814396 -0.00095977656 -0.0014454891 -0.002339053 -19.289195 0 99800 -19.289195 -19.289195 0.0027009227 0.0026410394 0.0017172817 0.0037444468 -19.289195 0 99900 -19.289195 -19.289195 -0.00011152264 5.0182884e-05 9.0906999e-05 -0.0004756578 -19.289195 0 99982 -19.289195 -19.289195 -7.6415927e-05 -9.6270932e-05 -4.809601e-05 -8.4880838e-05 -19.289195 0 Loop time of 2.98393 on 1 procs for 580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2891890497 -19.2891954327 -19.2891954327 Force two-norm initial, final = 0.0143384 5.77869e-07 Force max component initial, final = 0.0124518 4.0443e-07 Final line search alpha, max atom move = 1 4.0443e-07 Iterations, force evaluations = 580 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8911 | 2.8911 | 2.8911 | 0.0 | 96.89 Neigh | 0.0019844 | 0.0019844 | 0.0019844 | 0.0 | 0.07 Comm | 0.023607 | 0.023607 | 0.023607 | 0.0 | 0.79 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.00 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.02 Other | | 0.06656 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44139 ave 44139 max 44139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44139 Ave neighs/atom = 380.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99982 -19.290155 -19.290155 -1.1569661 0.95034 -1.3692155 -3.0520228 -19.290155 0 100000 -19.29016 -19.29016 0.14701064 0.14873259 0.18306622 0.10923311 -19.29016 0 100100 -19.290161 -19.290161 -0.014195875 0.059222405 -0.12840467 0.026594637 -19.290161 0 100200 -19.290161 -19.290161 0.030319655 0.023091197 0.049156006 0.018711763 -19.290161 0 100300 -19.290161 -19.290161 -0.014658732 -0.027784964 -0.0036630503 -0.012528183 -19.290161 0 100400 -19.290161 -19.290161 0.0018978273 0.0021493526 0.0020496851 0.0014944443 -19.290161 0 100500 -19.290161 -19.290161 -0.00022509508 -2.3562613e-05 -5.9544788e-05 -0.00059217784 -19.290161 0 100600 -19.290161 -19.290161 5.8802677e-07 -1.1413592e-06 -8.8557968e-07 3.7910192e-06 -19.290161 0 100698 -19.290161 -19.290161 -4.0278367e-08 3.4464956e-08 -8.7159485e-09 -1.4658411e-07 -19.290161 0 Loop time of 3.70811 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2901545497 -19.2901613006 -19.2901613006 Force two-norm initial, final = 0.0148199 1.27221e-09 Force max component initial, final = 0.0128216 6.15807e-10 Final line search alpha, max atom move = 0.5 3.07904e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5914 | 3.5914 | 3.5914 | 0.0 | 96.85 Neigh | 0.0036035 | 0.0036035 | 0.0036035 | 0.0 | 0.10 Comm | 0.029549 | 0.029549 | 0.029549 | 0.0 | 0.80 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.02 Other | | 0.08283 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44139 ave 44139 max 44139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44139 Ave neighs/atom = 380.509 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100698 -19.291146 -19.291146 -1.1861808 0.99573923 -1.4254602 -3.1288214 -19.291146 0 100700 -19.291146 -19.291146 -0.27130051 -0.33238148 -0.37100185 -0.1105182 -19.291146 0 100800 -19.291153 -19.291153 -0.01150629 0.015913979 -0.027768757 -0.022664092 -19.291153 0 100900 -19.291153 -19.291153 0.0029874697 0.0055919137 -0.0059693964 0.0093398917 -19.291153 0 101000 -19.291153 -19.291153 -0.00073960717 -0.00098977931 -8.3516984e-06 -0.0012206905 -19.291153 0 101066 -19.291153 -19.291153 -3.1479356e-05 -2.5996753e-05 -1.983616e-05 -4.8605155e-05 -19.291153 0 Loop time of 1.89614 on 1 procs for 368 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2911457423 -19.291152855 -19.291152855 Force two-norm initial, final = 0.0152531 2.83735e-07 Force max component initial, final = 0.0131438 2.04186e-07 Final line search alpha, max atom move = 0.5 1.02093e-07 Iterations, force evaluations = 368 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8351 | 1.8351 | 1.8351 | 0.0 | 96.78 Neigh | 0.0032008 | 0.0032008 | 0.0032008 | 0.0 | 0.17 Comm | 0.015258 | 0.015258 | 0.015258 | 0.0 | 0.80 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.02 Other | | 0.04218 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44107 ave 44107 max 44107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44107 Ave neighs/atom = 380.233 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101066 -19.29216 -19.29216 -1.2123613 1.0415592 -1.4811843 -3.1974587 -19.29216 0 101100 -19.292167 -19.292167 0.16919556 0.45008343 -0.19915777 0.25666101 -19.292167 0 101200 -19.292167 -19.292167 -0.0064989106 0.034868845 -0.036046666 -0.018318911 -19.292167 0 101300 -19.292168 -19.292168 0.0040932133 0.01590136 -0.011695588 0.0080738673 -19.292168 0 101400 -19.292168 -19.292168 0.0030535993 -0.01504087 0.015746007 0.0084556615 -19.292168 0 101500 -19.292168 -19.292168 0.00085881111 0.00061974046 0.00051951663 0.0014371762 -19.292168 0 101600 -19.292168 -19.292168 -5.8737112e-05 -7.5829992e-05 -6.6572395e-05 -3.3808949e-05 -19.292168 0 101700 -19.292168 -19.292168 2.6668044e-06 6.2118701e-06 5.9180286e-06 -4.1294855e-06 -19.292168 0 101739 -19.292168 -19.292168 -3.4278219e-06 -4.3062329e-06 -4.1077377e-06 -1.869495e-06 -19.292168 0 Loop time of 3.45614 on 1 procs for 673 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2921601122 -19.2921675606 -19.2921675606 Force two-norm initial, final = 0.0156561 2.78926e-08 Force max component initial, final = 0.0134317 1.80884e-08 Final line search alpha, max atom move = 1 1.80884e-08 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3472 | 3.3472 | 3.3472 | 0.0 | 96.85 Neigh | 0.0031693 | 0.0031693 | 0.0031693 | 0.0 | 0.09 Comm | 0.027698 | 0.027698 | 0.027698 | 0.0 | 0.80 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.02 Other | | 0.07727 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43755 ave 43755 max 43755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43755 Ave neighs/atom = 377.198 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101739 -19.293195 -19.293195 -1.3100432 1.0602169 -1.6875455 -3.302801 -19.293195 0 101800 -19.293203 -19.293203 0.14810537 0.13789273 0.14757274 0.15885064 -19.293203 0 101900 -19.293203 -19.293203 -0.0021607614 -0.0028021282 -0.0037531716 7.3015665e-05 -19.293203 0 102000 -19.293203 -19.293203 -6.9996383e-06 -8.4420369e-06 1.7407448e-06 -1.4297623e-05 -19.293203 0 102100 -19.293203 -19.293203 7.9116452e-07 8.2996264e-07 -6.2200291e-08 1.6057312e-06 -19.293203 0 102113 -19.293203 -19.293203 -3.2137638e-06 3.4253002e-06 -7.018978e-06 -6.0476137e-06 -19.293203 0 Loop time of 1.94053 on 1 procs for 374 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.293195 -19.2932028667 -19.2932028667 Force two-norm initial, final = 0.0164236 4.17373e-08 Force max component initial, final = 0.0138737 2.94832e-08 Final line search alpha, max atom move = 1 2.94832e-08 Iterations, force evaluations = 374 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.878 | 1.878 | 1.878 | 0.0 | 96.78 Neigh | 0.0032368 | 0.0032368 | 0.0032368 | 0.0 | 0.17 Comm | 0.015484 | 0.015484 | 0.015484 | 0.0 | 0.80 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.00 Modify | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.02 Other | | 0.04347 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43771 ave 43771 max 43771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43771 Ave neighs/atom = 377.336 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102113 -19.294248 -19.294248 -1.2544841 1.1351692 -1.5912179 -3.3074036 -19.294248 0 102200 -19.294256 -19.294256 -0.10355307 -0.044861813 -0.17124446 -0.094552942 -19.294256 0 102300 -19.294256 -19.294256 -0.01727632 -0.02141246 -0.006877843 -0.023538659 -19.294256 0 102400 -19.294256 -19.294256 -0.0083933544 0.0050926856 -0.019917113 -0.010355636 -19.294256 0 102500 -19.294256 -19.294256 -0.00074437689 -0.0018654678 -0.00038197583 1.4312967e-05 -19.294256 0 102600 -19.294256 -19.294256 -0.00021016855 -0.00043011615 0.00015053036 -0.00035091984 -19.294256 0 102700 -19.294256 -19.294256 -4.7941057e-05 -0.00011568956 0.00011054844 -0.00013868205 -19.294256 0 102800 -19.294256 -19.294256 -1.2952467e-06 1.9956952e-06 1.6247984e-06 -7.5062337e-06 -19.294256 0 102819 -19.294256 -19.294256 5.6551945e-10 -2.0127691e-08 2.5717235e-08 -3.8929855e-09 -19.294256 0 Loop time of 3.61897 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2942479063 -19.2942559181 -19.2942559181 Force two-norm initial, final = 0.0163637 1.4615e-08 Force max component initial, final = 0.0138925 4.14977e-09 Final line search alpha, max atom move = 0.5 2.07489e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5048 | 3.5048 | 3.5048 | 0.0 | 96.85 Neigh | 0.0031829 | 0.0031829 | 0.0031829 | 0.0 | 0.09 Comm | 0.029001 | 0.029001 | 0.029001 | 0.0 | 0.80 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.00 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.02 Other | | 0.08122 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43771 ave 43771 max 43771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43771 Ave neighs/atom = 377.336 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102819 -19.295315 -19.295315 -1.2694991 1.1826461 -1.6444461 -3.3466973 -19.295315 0 102900 -19.295323 -19.295323 0.036893628 0.12316972 0.024313028 -0.036801865 -19.295323 0 103000 -19.295323 -19.295323 0.001619053 0.00083734121 0.0017488287 0.0022709892 -19.295323 0 103100 -19.295323 -19.295323 -6.5346757e-05 -1.1159382e-05 7.6833515e-05 -0.0002617144 -19.295323 0 103200 -19.295323 -19.295323 -1.1339291e-06 -1.8382319e-06 -6.4360195e-06 4.8724643e-06 -19.295323 0 103300 -19.295323 -19.295323 1.0012265e-06 3.803101e-06 1.138311e-06 -1.9377324e-06 -19.295323 0 103400 -19.295323 -19.295323 -7.2072796e-07 -1.3591321e-06 -2.0907658e-06 1.287714e-06 -19.295323 0 103448 -19.295323 -19.295323 1.9506724e-07 -4.4981053e-07 1.0194577e-07 9.3306649e-07 -19.295323 0 Loop time of 3.22787 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2953147568 -19.2953229849 -19.2953229849 Force two-norm initial, final = 0.0166594 4.39647e-09 Force max component initial, final = 0.0140571 3.91918e-09 Final line search alpha, max atom move = 1 3.91918e-09 Iterations, force evaluations = 629 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1255 | 3.1255 | 3.1255 | 0.0 | 96.83 Neigh | 0.0032148 | 0.0032148 | 0.0032148 | 0.0 | 0.10 Comm | 0.025849 | 0.025849 | 0.025849 | 0.0 | 0.80 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.02 Other | | 0.07262 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43771 ave 43771 max 43771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43771 Ave neighs/atom = 377.336 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103448 -19.296392 -19.296392 -1.2801777 1.230644 -1.6965692 -3.3746079 -19.296392 0 103500 -19.2964 -19.2964 0.013937467 0.0037638485 -0.021096339 0.059144891 -19.2964 0 103600 -19.2964 -19.2964 0.0024784668 0.0015820689 0.0077851604 -0.001931829 -19.2964 0 103700 -19.2964 -19.2964 0.0010911593 0.0018045545 -0.00026161703 0.0017305404 -19.2964 0 103800 -19.2964 -19.2964 0.00023305432 0.00044073427 0.00037077297 -0.00011234428 -19.2964 0 103900 -19.2964 -19.2964 0.00021567976 0.00031452137 0.00032077435 1.1743564e-05 -19.2964 0 104000 -19.2964 -19.2964 0.00033793399 0.00083804472 -5.9096592e-05 0.00023485385 -19.2964 0 104024 -19.2964 -19.2964 2.3567046e-05 0.00019295625 -0.00022187981 9.9624706e-05 -19.2964 0 Loop time of 2.9571 on 1 procs for 576 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2963920621 -19.2964004545 -19.2964004545 Force two-norm initial, final = 0.0169141 1.49974e-06 Force max component initial, final = 0.0141738 9.31906e-07 Final line search alpha, max atom move = 1 9.31906e-07 Iterations, force evaluations = 576 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8635 | 2.8635 | 2.8635 | 0.0 | 96.83 Neigh | 0.003207 | 0.003207 | 0.003207 | 0.0 | 0.11 Comm | 0.023605 | 0.023605 | 0.023605 | 0.0 | 0.80 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.02 Other | | 0.06617 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43763 ave 43763 max 43763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43763 Ave neighs/atom = 377.267 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104024 -19.297476 -19.297476 -1.286153 1.2793275 -1.7476344 -3.390152 -19.297476 0 104100 -19.297484 -19.297484 0.094640724 0.15232366 0.16078922 -0.0291907 -19.297484 0 104200 -19.297484 -19.297484 0.0015344008 0.0042209445 0.00035097981 3.1278128e-05 -19.297484 0 104300 -19.297484 -19.297484 0.00010142256 0.00010870897 -8.108578e-05 0.00027664449 -19.297484 0 104379 -19.297484 -19.297484 4.1171426e-09 2.5578235e-07 2.2952122e-08 -2.6638304e-07 -19.297484 0 Loop time of 1.82533 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2974759063 -19.2974844044 -19.2974844044 Force two-norm initial, final = 0.0171251 3.50237e-08 Force max component initial, final = 0.0142386 5.99706e-09 Final line search alpha, max atom move = 0.5 2.99853e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7661 | 1.7661 | 1.7661 | 0.0 | 96.75 Neigh | 0.0032034 | 0.0032034 | 0.0032034 | 0.0 | 0.18 Comm | 0.014702 | 0.014702 | 0.014702 | 0.0 | 0.81 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.02 Other | | 0.04095 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43763 ave 43763 max 43763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43763 Ave neighs/atom = 377.267 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104379 -19.298563 -19.298563 -1.2499599 1.354448 -1.8009902 -3.3033375 -19.298563 0 104400 -19.29857 -19.29857 0.84726174 0.75728933 0.71203788 1.072458 -19.29857 0 104500 -19.298571 -19.298571 0.0092392355 0.013923519 0.0014647342 0.012329454 -19.298571 0 104600 -19.298571 -19.298571 -0.0025108595 -0.0027120441 -0.0015870232 -0.0032335113 -19.298571 0 104700 -19.298571 -19.298571 0.00064442589 0.0012652604 -0.00013591368 0.00080393091 -19.298571 0 104800 -19.298571 -19.298571 -9.8177435e-06 7.5182947e-06 6.9015874e-06 -4.3873113e-05 -19.298571 0 104900 -19.298571 -19.298571 6.1164834e-06 1.1029886e-05 1.065492e-05 -3.3353554e-06 -19.298571 0 104988 -19.298571 -19.298571 9.2695276e-07 1.9208397e-06 1.8974524e-06 -1.0374338e-06 -19.298571 0 Loop time of 3.11933 on 1 procs for 609 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2985626549 -19.2985710876 -19.2985710876 Force two-norm initial, final = 0.0170268 1.25073e-08 Force max component initial, final = 0.0138735 8.06669e-09 Final line search alpha, max atom move = 1 8.06669e-09 Iterations, force evaluations = 609 1215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0202 | 3.0202 | 3.0202 | 0.0 | 96.82 Neigh | 0.0034478 | 0.0034478 | 0.0034478 | 0.0 | 0.11 Comm | 0.024799 | 0.024799 | 0.024799 | 0.0 | 0.80 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.02 Other | | 0.07022 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43555 ave 43555 max 43555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43555 Ave neighs/atom = 375.474 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104988 -19.299648 -19.299648 -1.283339 1.3774513 -1.8443069 -3.3831612 -19.299648 0 105000 -19.299655 -19.299655 0.032670596 0.35822997 0.36373415 -0.62395232 -19.299655 0 105100 -19.299656 -19.299656 -0.0053036507 0.0027769477 -0.006289425 -0.012398475 -19.299656 0 105200 -19.299656 -19.299656 -0.0002237461 -9.9760192e-05 -0.00034295356 -0.00022852455 -19.299656 0 105300 -19.299656 -19.299656 -5.7368637e-06 4.6528322e-06 -1.7732365e-06 -2.0090187e-05 -19.299656 0 105343 -19.299656 -19.299656 -6.1598277e-09 -1.5610148e-08 1.1729435e-08 -1.459877e-08 -19.299656 0 Loop time of 1.84094 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.299647915 -19.2996564322 -19.2996564322 Force two-norm initial, final = 0.01741 5.53008e-09 Force max component initial, final = 0.0142082 1.1309e-09 Final line search alpha, max atom move = 0.5 5.65452e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7794 | 1.7794 | 1.7794 | 0.0 | 96.66 Neigh | 0.0047822 | 0.0047822 | 0.0047822 | 0.0 | 0.26 Comm | 0.015005 | 0.015005 | 0.015005 | 0.0 | 0.82 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.02 Other | | 0.04136 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43555 ave 43555 max 43555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43555 Ave neighs/atom = 375.474 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105343 -19.300726 -19.300726 -1.27312 1.4271342 -1.8901404 -3.3563536 -19.300726 0 105400 -19.300734 -19.300734 0.2032564 0.19765397 0.14952457 0.26259067 -19.300734 0 105500 -19.300734 -19.300734 0.0070099831 2.9293699e-05 0.018103032 0.0028976231 -19.300734 0 105600 -19.300735 -19.300735 0.001799134 0.0063838099 -0.0051643832 0.0041779754 -19.300735 0 105700 -19.300735 -19.300735 0.00044143091 0.00060795575 0.00029867433 0.00041766266 -19.300735 0 105800 -19.300735 -19.300735 1.3378725e-05 -3.447099e-06 -0.00016048723 0.0002040705 -19.300735 0 105900 -19.300735 -19.300735 -0.00010614475 -3.8940681e-05 -9.2798279e-05 -0.0001866953 -19.300735 0 105927 -19.300735 -19.300735 -6.7740203e-06 8.554733e-06 -4.4500624e-06 -2.4426731e-05 -19.300735 0 Loop time of 2.98755 on 1 procs for 584 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3007260882 -19.3007345053 -19.3007345053 Force two-norm initial, final = 0.0174721 1.16359e-07 Force max component initial, final = 0.0140951 1.02582e-07 Final line search alpha, max atom move = 1 1.02582e-07 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8929 | 2.8929 | 2.8929 | 0.0 | 96.83 Neigh | 0.0031755 | 0.0031755 | 0.0031755 | 0.0 | 0.11 Comm | 0.023825 | 0.023825 | 0.023825 | 0.0 | 0.80 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.00 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.02 Other | | 0.06695 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43579 ave 43579 max 43579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43579 Ave neighs/atom = 375.681 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105927 -19.301792 -19.301792 -1.331776 1.4025791 -2.0390602 -3.3588469 -19.301792 0 106000 -19.3018 -19.3018 -0.043326587 -0.0042432678 -0.024378241 -0.10135825 -19.3018 0 106100 -19.3018 -19.3018 -0.0062094699 -0.0054045621 -0.0042434771 -0.0089803703 -19.3018 0 106200 -19.3018 -19.3018 -0.00018752331 3.9399674e-05 2.5599552e-05 -0.00062756914 -19.3018 0 106300 -19.3018 -19.3018 1.2329553e-05 1.4685066e-05 9.7054541e-06 1.2598139e-05 -19.3018 0 106400 -19.3018 -19.3018 -1.0173726e-06 -2.1443136e-06 1.9735567e-06 -2.881361e-06 -19.3018 0 106500 -19.3018 -19.3018 -2.3476013e-08 3.3535106e-07 -4.3993944e-07 3.4160336e-08 -19.3018 0 106600 -19.3018 -19.3018 8.5363985e-09 1.7091326e-08 -4.8276371e-10 9.0006335e-09 -19.3018 0 106662 -19.3018 -19.3018 -2.0891652e-10 1.3136355e-10 -2.1364076e-10 -5.4447235e-10 -19.3018 0 Loop time of 3.77384 on 1 procs for 735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3017919843 -19.3018003384 -19.3018003384 Force two-norm initial, final = 0.0177346 3.96111e-12 Force max component initial, final = 0.0141051 2.28646e-12 Final line search alpha, max atom move = 1 2.28646e-12 Iterations, force evaluations = 735 1467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6536 | 3.6536 | 3.6536 | 0.0 | 96.81 Neigh | 0.0032289 | 0.0032289 | 0.0032289 | 0.0 | 0.09 Comm | 0.030679 | 0.030679 | 0.030679 | 0.0 | 0.81 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.00 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.02 Other | | 0.08554 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43579 ave 43579 max 43579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43579 Ave neighs/atom = 375.681 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106662 -19.302841 -19.302841 -1.2343218 1.5272218 -1.9762012 -3.253986 -19.302841 0 106700 -19.302848 -19.302848 -0.010074508 -0.01766273 0.064118081 -0.076678876 -19.302848 0 106800 -19.302849 -19.302849 -0.0096330272 -0.012718849 0.0064708089 -0.022651041 -19.302849 0 106900 -19.302849 -19.302849 -0.0099013066 -0.012291391 -7.5366176e-05 -0.017337162 -19.302849 0 107000 -19.302849 -19.302849 -0.0038838403 -0.00016246577 0.00046727403 -0.011956329 -19.302849 0 107100 -19.302849 -19.302849 1.4904139e-05 1.924888e-06 3.2679811e-05 1.0107717e-05 -19.302849 0 107119 -19.302849 -19.302849 -5.7263083e-06 -1.1538554e-06 -1.6512262e-05 4.8719186e-07 -19.302849 0 Loop time of 2.34927 on 1 procs for 457 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3028406527 -19.3028486368 -19.3028486368 Force two-norm initial, final = 0.0174342 9.93034e-08 Force max component initial, final = 0.0136642 6.9338e-08 Final line search alpha, max atom move = 1 6.9338e-08 Iterations, force evaluations = 457 913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2749 | 2.2749 | 2.2749 | 0.0 | 96.83 Neigh | 0.0016 | 0.0016 | 0.0016 | 0.0 | 0.07 Comm | 0.018971 | 0.018971 | 0.018971 | 0.0 | 0.81 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.02 Other | | 0.05324 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43579 ave 43579 max 43579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43579 Ave neighs/atom = 375.681 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107119 -19.303865 -19.303865 -1.2044387 1.577381 -2.0149614 -3.1757357 -19.303865 0 107200 -19.303872 -19.303872 0.058490686 -0.00061847959 0.080218749 0.095871788 -19.303872 0 107300 -19.303873 -19.303873 0.050494543 0.014082778 0.046325316 0.091075536 -19.303873 0 107400 -19.303873 -19.303873 0.043109349 0.0070584946 -0.021043505 0.14331306 -19.303873 0 107500 -19.303873 -19.303873 0.036201331 -0.0070201976 0.05877601 0.056848182 -19.303873 0 107600 -19.303873 -19.303873 -3.5260963e-05 -0.00045673945 0.00010614531 0.00024481124 -19.303873 0 107688 -19.303873 -19.303873 2.5057768e-08 -6.7740545e-08 1.8957836e-07 -4.6664507e-08 -19.303873 0 Loop time of 2.92004 on 1 procs for 569 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3038651012 -19.3038727478 -19.3038727478 Force two-norm initial, final = 0.0173264 1.16049e-09 Force max component initial, final = 0.0133352 7.96049e-10 Final line search alpha, max atom move = 1 7.96049e-10 Iterations, force evaluations = 569 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8278 | 2.8278 | 2.8278 | 0.0 | 96.84 Neigh | 0.0015998 | 0.0015998 | 0.0015998 | 0.0 | 0.05 Comm | 0.02365 | 0.02365 | 0.02365 | 0.0 | 0.81 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.02 Other | | 0.06645 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43579 ave 43579 max 43579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43579 Ave neighs/atom = 375.681 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107688 -19.304859 -19.304859 -1.1672211 1.6274491 -2.0507906 -3.0783218 -19.304859 0 107700 -19.304865 -19.304865 -0.38752804 -1.2827273 -0.30636672 0.42650993 -19.304865 0 107800 -19.304866 -19.304866 -0.075986791 -0.094654546 -0.067827328 -0.0654785 -19.304866 0 107900 -19.304866 -19.304866 -0.071150201 -0.099061671 -0.029187305 -0.085201627 -19.304866 0 108000 -19.304866 -19.304866 -0.0476637 -0.066514149 -0.045084606 -0.031392345 -19.304866 0 108100 -19.304866 -19.304866 -0.046328884 -0.034122849 -0.048827568 -0.056036234 -19.304866 0 108200 -19.304866 -19.304866 -3.2209379e-05 -1.883002e-05 -3.1124978e-05 -4.6673141e-05 -19.304866 0 108300 -19.304866 -19.304866 -5.7777441e-06 -6.7991416e-06 -5.1262832e-06 -5.4078075e-06 -19.304866 0 108318 -19.304866 -19.304866 -1.6839129e-06 -2.5370558e-06 -1.6982022e-06 -8.1648065e-07 -19.304866 0 Loop time of 3.25067 on 1 procs for 630 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.304859097 -19.3048663257 -19.3048663257 Force two-norm initial, final = 0.0171592 1.33962e-08 Force max component initial, final = 0.0129257 1.06522e-08 Final line search alpha, max atom move = 1 1.06522e-08 Iterations, force evaluations = 630 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1465 | 3.1465 | 3.1465 | 0.0 | 96.80 Neigh | 0.0031857 | 0.0031857 | 0.0031857 | 0.0 | 0.10 Comm | 0.026375 | 0.026375 | 0.026375 | 0.0 | 0.81 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.02 Other | | 0.07392 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43579 ave 43579 max 43579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43579 Ave neighs/atom = 375.681 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108318 -19.305816 -19.305816 -1.1223225 1.6772543 -2.0834524 -2.9607694 -19.305816 0 108400 -19.305823 -19.305823 -0.0071445203 0.040498308 -0.020073237 -0.041858632 -19.305823 0 108500 -19.305823 -19.305823 0.017760903 0.042552798 0.0064748233 0.0042550868 -19.305823 0 108600 -19.305823 -19.305823 0.0036319495 0.00058062675 0.0017130047 0.008602217 -19.305823 0 108700 -19.305823 -19.305823 4.3764086e-06 1.5621605e-05 2.2587807e-05 -2.5080186e-05 -19.305823 0 108737 -19.305823 -19.305823 1.0034135e-06 1.0334743e-06 1.94264e-07 1.7825023e-06 -19.305823 0 Loop time of 2.1676 on 1 procs for 419 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3058159547 -19.3058226898 -19.3058226898 Force two-norm initial, final = 0.0169325 1.17742e-08 Force max component initial, final = 0.0124317 7.48445e-09 Final line search alpha, max atom move = 0.5 3.74223e-09 Iterations, force evaluations = 419 837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0953 | 2.0953 | 2.0953 | 0.0 | 96.67 Neigh | 0.0048001 | 0.0048001 | 0.0048001 | 0.0 | 0.22 Comm | 0.017674 | 0.017674 | 0.017674 | 0.0 | 0.82 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.00 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.02 Other | | 0.04938 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43579 ave 43579 max 43579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43579 Ave neighs/atom = 375.681 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108737 -19.30673 -19.30673 -1.1447911 1.5499483 -2.1507351 -2.8335866 -19.30673 0 108800 -19.306736 -19.306736 0.10023749 0.42086142 -0.054930294 -0.065218664 -19.306736 0 108900 -19.306736 -19.306736 0.0011019553 0.00078957783 -0.0010604223 0.0035767104 -19.306736 0 109000 -19.306736 -19.306736 0.00067652646 -0.0010967486 0.0023521519 0.00077417607 -19.306736 0 109100 -19.306736 -19.306736 -3.4778601e-08 -7.4586065e-06 5.7581475e-06 1.5961231e-06 -19.306736 0 109109 -19.306736 -19.306736 -1.5984019e-06 -2.6648169e-06 -2.0107451e-06 -1.1964365e-07 -19.306736 0 Loop time of 1.91298 on 1 procs for 372 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3067296121 -19.3067358078 -19.3067358078 Force two-norm initial, final = 0.0164616 3.80512e-08 Force max component initial, final = 0.0118973 1.11879e-08 Final line search alpha, max atom move = 0.5 5.59397e-09 Iterations, force evaluations = 372 743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8521 | 1.8521 | 1.8521 | 0.0 | 96.82 Neigh | 0.001626 | 0.001626 | 0.001626 | 0.0 | 0.08 Comm | 0.015601 | 0.015601 | 0.015601 | 0.0 | 0.82 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.02 Other | | 0.04324 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43579 ave 43579 max 43579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43579 Ave neighs/atom = 375.681 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109109 -19.307592 -19.307592 -1.0087779 1.7740688 -2.1385759 -2.6618265 -19.307592 0 109200 -19.307598 -19.307598 0.0035194069 0.0087115864 0.009235802 -0.0073891678 -19.307598 0 109300 -19.307598 -19.307598 0.00080669203 -0.0029983762 0.0014411935 0.0039772588 -19.307598 0 109400 -19.307598 -19.307598 1.013129e-05 3.1019975e-06 1.2606222e-05 1.4685651e-05 -19.307598 0 109479 -19.307598 -19.307598 2.3850074e-08 -5.9193872e-07 6.0920314e-07 5.4285795e-08 -19.307598 0 Loop time of 1.89576 on 1 procs for 370 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.307592285 -19.3075978325 -19.3075978325 Force two-norm initial, final = 0.0163065 6.39836e-09 Force max component initial, final = 0.0111758 2.55778e-09 Final line search alpha, max atom move = 0.5 1.27889e-09 Iterations, force evaluations = 370 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8338 | 1.8338 | 1.8338 | 0.0 | 96.73 Neigh | 0.0031779 | 0.0031779 | 0.0031779 | 0.0 | 0.17 Comm | 0.015404 | 0.015404 | 0.015404 | 0.0 | 0.81 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.02 Other | | 0.04295 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43579 ave 43579 max 43579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43579 Ave neighs/atom = 375.681 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109479 -19.308396 -19.308396 -0.93890325 1.8218403 -2.1599073 -2.4786428 -19.308396 0 109500 -19.3084 -19.3084 -0.02139144 0.042169042 -0.0068354144 -0.099507948 -19.3084 0 109600 -19.308401 -19.308401 -0.03359797 -0.076258033 0.050919013 -0.075454888 -19.308401 0 109700 -19.308401 -19.308401 0.011633407 0.050483456 -0.017664561 0.0020813271 -19.308401 0 109800 -19.308401 -19.308401 0.017441568 0.0053276506 0.028964386 0.018032667 -19.308401 0 109900 -19.308401 -19.308401 0.00093887803 0.0009471883 0.0035834535 -0.0017140077 -19.308401 0 109956 -19.308401 -19.308401 0.000266514 0.00018595803 0.00019776591 0.00041581805 -19.308401 0 Loop time of 2.44665 on 1 procs for 477 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3083959853 -19.3084008595 -19.3084008595 Force two-norm initial, final = 0.015915 2.13819e-06 Force max component initial, final = 0.0104064 1.7458e-06 Final line search alpha, max atom move = 1 1.7458e-06 Iterations, force evaluations = 477 953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3689 | 2.3689 | 2.3689 | 0.0 | 96.82 Neigh | 0.0016389 | 0.0016389 | 0.0016389 | 0.0 | 0.07 Comm | 0.019824 | 0.019824 | 0.019824 | 0.0 | 0.81 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.00 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.02 Other | | 0.05573 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43579 ave 43579 max 43579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43579 Ave neighs/atom = 375.681 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109956 -19.309133 -19.309133 -0.8599432 1.8686048 -2.176674 -2.2717604 -19.309133 0 110000 -19.309137 -19.309137 0.047559219 0.10525913 0.095346324 -0.057927801 -19.309137 0 110100 -19.309137 -19.309137 0.0074806946 0.021101008 0.0066798347 -0.0053387588 -19.309137 0 110200 -19.309137 -19.309137 0.0004699724 0.0014005491 0.00049132151 -0.00048195346 -19.309137 0 110257 -19.309137 -19.309137 -0.0008207049 -0.0027799596 0.00065159641 -0.00033375153 -19.309137 0 Loop time of 1.5467 on 1 procs for 301 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.309133006 -19.3091371746 -19.3091371746 Force two-norm initial, final = 0.0154791 1.21454e-05 Force max component initial, final = 0.00953759 1.16704e-05 Final line search alpha, max atom move = 1 1.16704e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.497 | 1.497 | 1.497 | 0.0 | 96.79 Neigh | 0.001617 | 0.001617 | 0.001617 | 0.0 | 0.10 Comm | 0.012572 | 0.012572 | 0.012572 | 0.0 | 0.81 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.02 Other | | 0.0352 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43579 ave 43579 max 43579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43579 Ave neighs/atom = 375.681 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110257 -19.309795 -19.309795 -0.77336646 1.9107133 -2.1885265 -2.0422863 -19.309795 0 110300 -19.309799 -19.309799 -0.0013114726 0.0030560389 -0.0050511897 -0.0019392669 -19.309799 0 110400 -19.309799 -19.309799 -8.14178e-05 -0.00011019906 -6.8850587e-05 -6.5203757e-05 -19.309799 0 110500 -19.309799 -19.309799 -1.4992491e-06 8.4774413e-06 -6.0109397e-06 -6.9642489e-06 -19.309799 0 110600 -19.309799 -19.309799 -3.3813422e-08 -1.1223129e-07 1.5252626e-07 -1.4173523e-07 -19.309799 0 110612 -19.309799 -19.309799 1.0690127e-09 9.1528763e-10 1.4245037e-09 8.6724692e-10 -19.309799 0 Loop time of 1.82901 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3097954806 -19.3097989317 -19.3097989317 Force two-norm initial, final = 0.0150059 6.36875e-10 Force max component initial, final = 0.00918793 1.15906e-10 Final line search alpha, max atom move = 0.5 5.7953e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7688 | 1.7688 | 1.7688 | 0.0 | 96.71 Neigh | 0.003231 | 0.003231 | 0.003231 | 0.0 | 0.18 Comm | 0.014917 | 0.014917 | 0.014917 | 0.0 | 0.82 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.02 Other | | 0.0417 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43579 ave 43579 max 43579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43579 Ave neighs/atom = 375.681 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110612 -19.310375 -19.310375 -0.67584062 1.9567377 -2.1965717 -1.7876879 -19.310375 0 110700 -19.310378 -19.310378 -0.00095123264 -0.00067147905 -0.0014024123 -0.00077980663 -19.310378 0 110800 -19.310378 -19.310378 2.8030006e-07 6.9055638e-07 2.5493959e-07 -1.045958e-07 -19.310378 0 110900 -19.310378 -19.310378 6.8303011e-09 4.9246781e-09 1.7568691e-08 -2.0024653e-09 -19.310378 0 110963 -19.310378 -19.310378 1.1814922e-10 4.4793391e-11 1.9126412e-10 1.1839015e-10 -19.310378 0 Loop time of 1.80989 on 1 procs for 351 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3103754816 -19.3103782256 -19.3103782256 Force two-norm initial, final = 0.0145281 1.07969e-12 Force max component initial, final = 0.00922151 8.0297e-13 Final line search alpha, max atom move = 1 8.0297e-13 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7505 | 1.7505 | 1.7505 | 0.0 | 96.72 Neigh | 0.0032279 | 0.0032279 | 0.0032279 | 0.0 | 0.18 Comm | 0.014646 | 0.014646 | 0.014646 | 0.0 | 0.81 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.02 Other | | 0.04115 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43579 ave 43579 max 43579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43579 Ave neighs/atom = 375.681 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110963 -19.310865 -19.310865 -0.57011023 1.9977774 -2.1988018 -1.5093063 -19.310865 0 111000 -19.310867 -19.310867 0.064552519 0.064769124 0.064186362 0.064702073 -19.310867 0 111100 -19.310867 -19.310867 -0.00073720484 -0.00061038551 -0.0010691149 -0.00053211415 -19.310867 0 111200 -19.310867 -19.310867 -0.00010756482 -0.00015615357 5.6235966e-05 -0.00022277684 -19.310867 0 111300 -19.310867 -19.310867 8.4177643e-08 -4.6066642e-08 6.418662e-07 -3.4326663e-07 -19.310867 0 111340 -19.310867 -19.310867 1.2197833e-07 1.6402736e-07 1.185833e-07 8.3324343e-08 -19.310867 0 Loop time of 1.93497 on 1 procs for 377 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3108651001 -19.3108671754 -19.3108671754 Force two-norm initial, final = 0.0140456 1.49441e-09 Force max component initial, final = 0.00923071 6.88555e-10 Final line search alpha, max atom move = 0.5 3.44278e-10 Iterations, force evaluations = 377 751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8731 | 1.8731 | 1.8731 | 0.0 | 96.80 Neigh | 0.001611 | 0.001611 | 0.001611 | 0.0 | 0.08 Comm | 0.01565 | 0.01565 | 0.01565 | 0.0 | 0.81 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.02 Other | | 0.04417 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43579 ave 43579 max 43579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43579 Ave neighs/atom = 375.681 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111340 -19.311257 -19.311257 -0.45547183 2.0362253 -2.1956615 -1.2069794 -19.311257 0 111400 -19.311258 -19.311258 -0.013392831 -0.038807991 -0.057006434 0.055635931 -19.311258 0 111500 -19.311258 -19.311258 -0.00083159009 0.00012530635 2.8792597e-05 -0.0026488692 -19.311258 0 111554 -19.311258 -19.311258 0.00026745216 0.00020410046 0.00058095061 1.730541e-05 -19.311258 0 Loop time of 1.09794 on 1 procs for 214 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3112565432 -19.3112580184 -19.3112580184 Force two-norm initial, final = 0.0135912 2.68295e-06 Force max component initial, final = 0.00921738 2.4389e-06 Final line search alpha, max atom move = 1 2.4389e-06 Iterations, force evaluations = 214 427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0623 | 1.0623 | 1.0623 | 0.0 | 96.76 Neigh | 0.0016139 | 0.0016139 | 0.0016139 | 0.0 | 0.15 Comm | 0.0088716 | 0.0088716 | 0.0088716 | 0.0 | 0.81 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Other | | 0.02491 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43579 ave 43579 max 43579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43579 Ave neighs/atom = 375.681 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111554 -19.311542 -19.311542 -0.33188593 2.0718707 -2.186397 -0.88113152 -19.311542 0 111600 -19.311543 -19.311543 0.071056961 0.031217407 0.029908587 0.15204489 -19.311543 0 111691 -19.311543 -19.311543 -0.000407029 -0.00073466378 -0.0010173768 0.00053095355 -19.311543 0 Loop time of 0.705447 on 1 procs for 137 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3115422364 -19.3115432136 -19.3115432136 Force two-norm initial, final = 0.0131953 6.0381e-06 Force max component initial, final = 0.00917838 4.27104e-06 Final line search alpha, max atom move = 1 4.27104e-06 Iterations, force evaluations = 137 274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68364 | 0.68364 | 0.68364 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056629 | 0.0056629 | 0.0056629 | 0.0 | 0.80 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Other | | 0.01601 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43579 ave 43579 max 43579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43579 Ave neighs/atom = 375.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111691 -19.311715 -19.311715 -0.20091148 2.1029677 -2.1736738 -0.53202836 -19.311715 0 111700 -19.311715 -19.311715 0.015195854 0.071083283 0.19925355 -0.22474927 -19.311715 0 111800 -19.311716 -19.311716 0.00056987006 0.0010275681 0.00032331193 0.00035873015 -19.311716 0 111900 -19.311716 -19.311716 -1.1870004e-06 -8.1725037e-07 3.1099334e-06 -5.8536843e-06 -19.311716 0 112000 -19.311716 -19.311716 -4.5567654e-08 -3.5992244e-08 -8.2683528e-08 -1.8027189e-08 -19.311716 0 112047 -19.311716 -19.311716 -1.510958e-10 -2.4937814e-10 -1.168223e-10 -8.7086966e-11 -19.311716 0 Loop time of 1.82779 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3117149382 -19.3117155519 -19.3117155519 Force two-norm initial, final = 0.012899 3.43726e-12 Force max component initial, final = 0.00912489 1.04681e-12 Final line search alpha, max atom move = 0.5 5.23407e-13 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7709 | 1.7709 | 1.7709 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014749 | 0.014749 | 0.014749 | 0.0 | 0.81 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.02 Other | | 0.04173 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43514 ave 43514 max 43514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43514 Ave neighs/atom = 375.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112047 -19.311768 -19.311768 -0.060992608 2.1318341 -2.1525629 -0.162249 -19.311768 0 112100 -19.311768 -19.311768 -0.005255999 -0.0055553126 -0.0067335308 -0.0034791535 -19.311768 0 112200 -19.311768 -19.311768 0.00046361908 -0.0015571502 0.0039231676 -0.00097516012 -19.311768 0 112300 -19.311768 -19.311768 0.00052237816 0.00086848312 0.00010725681 0.00059139454 -19.311768 0 112400 -19.311768 -19.311768 5.9459438e-05 0.0032698306 -0.00026920017 -0.0028222521 -19.311768 0 112500 -19.311768 -19.311768 2.3646927e-05 1.5298594e-05 7.5009377e-05 -1.936719e-05 -19.311768 0 112600 -19.311768 -19.311768 3.3559161e-08 1.6187401e-07 5.2177522e-09 -6.641428e-08 -19.311768 0 112655 -19.311768 -19.311768 4.3687481e-08 -1.2597666e-08 2.3720009e-07 -9.3539985e-08 -19.311768 0 Loop time of 3.11537 on 1 procs for 608 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3117678459 -19.3117682715 -19.3117682715 Force two-norm initial, final = 0.0127367 1.07744e-09 Force max component initial, final = 0.00903621 9.95782e-10 Final line search alpha, max atom move = 1 9.95782e-10 Iterations, force evaluations = 608 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0188 | 3.0188 | 3.0188 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025081 | 0.025081 | 0.025081 | 0.0 | 0.81 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.02 Other | | 0.07083 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43498 ave 43498 max 43498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43498 Ave neighs/atom = 374.983 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:09:44 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 6.14384 6.14384 6.14384 Created orthogonal box = (0 0 0) to (7.52464 4.34435 205.735) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 10.0329 8.68871 10.6414 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 17.9 ghost atom cutoff = 17.9 binsize = 8.95, bins = 1 1 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -18.942292 -18.942292 406.02731 -32.045178 -32.045178 1282.1723 -18.942292 0 100 -19.232885 -19.232885 -22.148135 -25.277045 -25.292154 -15.875207 -19.232885 0 200 -19.236198 -19.236198 0.573385 0.29967528 0.78902766 0.63145205 -19.236198 0 300 -19.236667 -19.236667 0.2424348 0.16165404 0.34180938 0.22384097 -19.236667 0 400 -19.236828 -19.236828 -0.2711931 0.14570272 0.04734279 -1.0066248 -19.236828 0 500 -19.23691 -19.23691 0.043865976 0.045252449 0.045434016 0.040911463 -19.23691 0 600 -19.23691 -19.23691 0.0056224787 0.013018112 -0.0051462414 0.0089955655 -19.23691 0 700 -19.23691 -19.23691 -0.0003789121 -0.0055346979 -0.0063002193 0.010698181 -19.23691 0 800 -19.239122 -19.239122 54.61962 33.180741 116.25965 14.418465 -19.239122 0 900 -19.280933 -19.280933 2.2706425 3.7498035 15.741317 -12.679193 -19.280933 0 1000 -19.294928 -19.294928 -10.017037 -2.5783484 -12.733065 -14.739698 -19.294928 0 1100 -19.299413 -19.299413 -1.1212262 -0.99558754 -0.30528666 -2.0628045 -19.299413 0 1200 -19.303486 -19.303486 -0.18114348 -2.2137404 -0.96359085 2.6339009 -19.303486 0 1300 -19.304912 -19.304912 14.980129 42.59323 50.647879 -48.300721 -19.304912 0 1400 -19.306438 -19.306438 -4.2750028 -10.364614 0.97793428 -3.4383289 -19.306438 0 1500 -19.306612 -19.306612 -0.30147751 -0.22859295 -0.14885348 -0.52698609 -19.306612 0 1600 -19.306694 -19.306694 -0.093385871 -0.19848887 0.19867177 -0.28034051 -19.306694 0 1700 -19.306735 -19.306735 -0.077143456 -0.29021421 0.77664131 -0.71785747 -19.306735 0 1800 -19.306825 -19.306825 0.51741798 1.1959506 0.61375926 -0.25745593 -19.306825 0 1900 -19.306831 -19.306831 -0.37245052 0.18813966 -0.21543455 -1.0900567 -19.306831 0 2000 -19.306868 -19.306868 0.29366101 0.39035542 0.19056861 0.30005899 -19.306868 0 2100 -19.306877 -19.306877 -0.22199747 -0.11977602 -0.12462034 -0.42159605 -19.306877 0 2200 -19.306896 -19.306896 -0.075655491 1.2253678 -1.1853797 -0.26695463 -19.306896 0 2300 -19.30692 -19.30692 -0.2717895 -0.10827032 -0.51138481 -0.19571338 -19.30692 0 2400 -19.306921 -19.306921 -0.0097055434 0.044314182 -0.041369748 -0.032061064 -19.306921 0 2500 -19.306921 -19.306921 0.027673716 0.011287971 0.031235692 0.040497484 -19.306921 0 2600 -19.306922 -19.306922 -0.223717 -0.15885261 -0.35045633 -0.16184204 -19.306922 0 2700 -19.306922 -19.306922 0.018806185 0.013573817 0.03679331 0.0060514284 -19.306922 0 2800 -19.306922 -19.306922 -0.0028772023 -0.04558919 0.0037137706 0.033243812 -19.306922 0 2900 -19.306922 -19.306922 0.029670739 0.044437098 0.025766661 0.018808458 -19.306922 0 3000 -19.306922 -19.306922 -0.0038591155 -0.015461176 -0.0035178988 0.0074017285 -19.306922 0 3100 -19.306922 -19.306922 -0.0065349636 0.011516071 -0.0066029107 -0.024518051 -19.306922 0 3200 -19.306922 -19.306922 -0.00054895079 -0.00022933584 -0.00089931868 -0.00051819786 -19.306922 0 3300 -19.306922 -19.306922 0.0004937945 0.0012533371 -0.001992006 0.0022200524 -19.306922 0 3400 -19.306922 -19.306922 0.0030796516 0.0050731508 -0.00098106894 0.0051468729 -19.306922 0 3500 -19.306922 -19.306922 0.00016330383 0.00094830559 -0.00082879645 0.00037040235 -19.306922 0 3600 -19.306922 -19.306922 -0.0004438474 -0.00064123407 -0.00078082873 9.0520583e-05 -19.306922 0 3700 -19.306922 -19.306922 0.00021610699 0.00031006324 0.00011799953 0.00022025819 -19.306922 0 3800 -19.306922 -19.306922 -6.8070677e-06 -1.5403671e-07 -5.3154839e-06 -1.4951683e-05 -19.306922 0 3900 -19.306922 -19.306922 -4.7985968e-07 -1.2319225e-06 1.0021018e-06 -1.2097584e-06 -19.306922 0 4000 -19.306922 -19.306922 8.6104875e-07 8.5796898e-07 1.3128745e-06 4.1230273e-07 -19.306922 0 4087 -19.306922 -19.306922 6.6024467e-07 2.9859142e-07 1.1242643e-06 5.578783e-07 -19.306922 0 Loop time of 22.2126 on 1 procs for 4087 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -18.942292335 -19.3069219078 -19.3069219078 Force two-norm initial, final = 5.59482 5.41161e-09 Force max component initial, final = 5.38213 4.70937e-09 Final line search alpha, max atom move = 1 4.70937e-09 Iterations, force evaluations = 4087 8159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.743 | 20.743 | 20.743 | 0.0 | 93.38 Neigh | 0.76462 | 0.76462 | 0.76462 | 0.0 | 3.44 Comm | 0.22467 | 0.22467 | 0.22467 | 0.0 | 1.01 Output | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4794 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7474 ave 7474 max 7474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44810 ave 44810 max 44810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44810 Ave neighs/atom = 386.293 Neighbor list builds = 949 Dangerous builds = 638 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4087 -18.940144 -18.940144 403.99531 84.354406 -144.95175 1272.5833 -18.940144 0 4100 -19.196639 -19.196639 -44.873917 -221.47763 63.441725 23.414153 -19.196639 0 4200 -19.227835 -19.227835 0.97635249 1.6501068 -0.73592658 2.0148772 -19.227835 0 4300 -19.23056 -19.23056 -1.2020653 -2.5162245 0.13959281 -1.2295643 -19.23056 0 4400 -19.231112 -19.231112 -3.3348892 0.77721085 -8.365381 -2.4164974 -19.231112 0 4500 -19.260595 -19.260595 29.745106 47.817406 53.692185 -12.274271 -19.260595 0 4600 -19.284957 -19.284957 -6.2997628 12.697017 -32.13019 0.53388419 -19.284957 0 4700 -19.296145 -19.296145 -29.460808 -21.081719 -38.260847 -29.039859 -19.296145 0 4800 -19.300265 -19.300265 1.7400081 7.7830998 11.749269 -14.312345 -19.300265 0 4900 -19.303335 -19.303335 -1.169431 1.1991427 -1.3098078 -3.397628 -19.303335 0 5000 -19.305199 -19.305199 -8.7476987 -9.4952497 -8.9041515 -7.843695 -19.305199 0 5100 -19.30762 -19.30762 0.70036174 0.98489131 0.053158448 1.0630355 -19.30762 0 5200 -19.3085 -19.3085 -0.19346696 3.4403626 -1.3909517 -2.6298118 -19.3085 0 5300 -19.309392 -19.309392 -2.8845453 1.1218778 -7.8529032 -1.9226105 -19.309392 0 5400 -19.311022 -19.311022 -0.15996896 -0.76887018 2.3918989 -2.1029356 -19.311022 0 5500 -19.311085 -19.311085 -0.16937015 1.2850206 -1.0895362 -0.70359483 -19.311085 0 5600 -19.311189 -19.311189 -0.072538313 1.0504112 -1.3709516 0.10292543 -19.311189 0 5700 -19.311204 -19.311204 -0.17241152 -1.1298064 0.29896749 0.31360435 -19.311204 0 5800 -19.311222 -19.311222 0.38482601 0.79562704 0.23683503 0.12201596 -19.311222 0 5900 -19.311251 -19.311251 -0.30113572 -0.0080105049 0.40798851 -1.3033852 -19.311251 0 6000 -19.311278 -19.311278 0.0016824202 0.15726781 0.14831391 -0.30053446 -19.311278 0 6100 -19.311279 -19.311279 0.15302849 0.23018889 -0.00025586437 0.22915244 -19.311279 0 6200 -19.311282 -19.311282 -0.30619697 -0.23204134 -0.27693482 -0.40961474 -19.311282 0 6300 -19.311284 -19.311284 -0.18959377 -0.33360528 0.10172829 -0.33690431 -19.311284 0 6400 -19.311286 -19.311286 -0.2834381 0.73937858 -0.91920868 -0.6704842 -19.311286 0 6500 -19.311288 -19.311288 -0.0025981279 0.0030164397 -0.0021976805 -0.0086131427 -19.311288 0 6600 -19.311288 -19.311288 -0.0045737717 -0.0047314251 -0.0042972788 -0.0046926111 -19.311288 0 6700 -19.311288 -19.311288 0.0061816808 -0.0019962798 0.012125151 0.0084161709 -19.311288 0 6800 -19.311288 -19.311288 -0.019180279 -0.0094539085 -0.015757397 -0.03232953 -19.311288 0 6900 -19.311288 -19.311288 0.0013071936 0.010632412 -0.0041954149 -0.0025154161 -19.311288 0 7000 -19.311288 -19.311288 -0.0024229517 -0.00065431854 -0.0016604932 -0.0049540433 -19.311288 0 7100 -19.311288 -19.311288 -0.001146303 0.00078430126 -0.00068479435 -0.0035384158 -19.311288 0 7200 -19.311288 -19.311288 -0.00023915949 0.00069307196 0.00025431373 -0.0016648642 -19.311288 0 7300 -19.311288 -19.311288 0.00069683367 0.0016882966 -0.0010666936 0.001468898 -19.311288 0 7400 -19.311288 -19.311288 0.0013838454 0.0030321721 0.00040357183 0.00071579217 -19.311288 0 7500 -19.311288 -19.311288 0.00023187297 0.00035062538 4.1713017e-05 0.00030328052 -19.311288 0 7600 -19.311288 -19.311288 -1.452193e-06 -1.4551925e-06 -1.0311027e-06 -1.8702838e-06 -19.311288 0 7700 -19.311288 -19.311288 3.6340879e-05 -2.0457712e-05 -5.1879111e-05 0.00018135946 -19.311288 0 7800 -19.311288 -19.311288 -4.9141305e-05 -4.0656435e-05 -3.1940765e-05 -7.4826715e-05 -19.311288 0 7900 -19.311288 -19.311288 2.7022449e-05 3.0654331e-05 2.7133036e-05 2.3279982e-05 -19.311288 0 7952 -19.311288 -19.311288 -5.6684289e-08 -7.4512299e-06 7.388994e-06 -1.0781695e-07 -19.311288 0 Loop time of 20.9365 on 1 procs for 3865 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -18.9401439539 -19.3112878086 -19.3112878086 Force two-norm initial, final = 5.59223 5.54742e-08 Force max component initial, final = 5.34262 3.12082e-08 Final line search alpha, max atom move = 0.5 1.56041e-08 Iterations, force evaluations = 3865 7720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.356 | 19.356 | 19.356 | 0.0 | 92.45 Neigh | 0.89823 | 0.89823 | 0.89823 | 0.0 | 4.29 Comm | 0.22577 | 0.22577 | 0.22577 | 0.0 | 1.08 Output | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4559 | | | 2.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43267 ave 43267 max 43267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43267 Ave neighs/atom = 372.991 Neighbor list builds = 1127 Dangerous builds = 739 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7952 -19.266939 -19.266939 53.699546 -62.550151 84.655102 138.99369 -19.266939 0 8000 -19.27699 -19.27699 -1.5357281 -2.253654 0.063438336 -2.4169686 -19.27699 0 8100 -19.277273 -19.277273 -1.5870721 -1.29352 -0.12721023 -3.340486 -19.277273 0 8200 -19.277302 -19.277302 -0.19983397 -0.34015536 0.070671042 -0.33001759 -19.277302 0 8300 -19.277303 -19.277303 -0.032197401 -0.38384602 0.11724482 0.17000899 -19.277303 0 8400 -19.277304 -19.277304 -0.022744042 -0.11696463 -0.075622006 0.12435451 -19.277304 0 8500 -19.277304 -19.277304 -0.020884448 -0.036893345 -0.0080413847 -0.017718613 -19.277304 0 8600 -19.277304 -19.277304 -0.0049661851 0.00068791924 -0.0089976182 -0.0065888563 -19.277304 0 8700 -19.277304 -19.277304 -2.6787411e-05 9.0063196e-05 -5.1962419e-05 -0.00011846301 -19.277304 0 8800 -19.277304 -19.277304 -2.8005369e-05 7.4501352e-06 -6.2758437e-05 -2.8707804e-05 -19.277304 0 8900 -19.277304 -19.277304 -1.8800913e-06 2.2536474e-06 -1.1562229e-05 3.6683077e-06 -19.277304 0 8902 -19.277304 -19.277304 -1.2048236e-06 -1.9648192e-06 9.7966684e-07 -2.6293183e-06 -19.277304 0 Loop time of 4.99476 on 1 procs for 950 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2669386205 -19.2773040631 -19.2773040631 Force two-norm initial, final = 0.740882 1.53308e-08 Force max component initial, final = 0.583458 1.10344e-08 Final line search alpha, max atom move = 1 1.10344e-08 Iterations, force evaluations = 950 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7518 | 4.7518 | 4.7518 | 0.0 | 95.14 Neigh | 0.084726 | 0.084726 | 0.084726 | 0.0 | 1.70 Comm | 0.045609 | 0.045609 | 0.045609 | 0.0 | 0.91 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.02 Other | | 0.1116 | | | 2.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 105 Dangerous builds = 67 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8902 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8902 -19.27729 -19.27729 0.019708488 -0.01396512 0.021047074 0.05204351 -19.27729 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8902 -19.27729 -19.27729 0.019708488 -0.01396512 0.021047074 0.05204351 -19.27729 0 9000 -19.27729 -19.27729 0.0002108991 0.0003445164 0.00012738173 0.00016079917 -19.27729 0 9025 -19.27729 -19.27729 -0.00017241561 -0.00019132001 -0.00014658686 -0.00017933996 -19.27729 0 Loop time of 0.635929 on 1 procs for 123 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2772902726 -19.2772902747 -19.2772902747 Force two-norm initial, final = 0.000247194 1.37609e-06 Force max component initial, final = 0.000218724 8.04065e-07 Final line search alpha, max atom move = 1 8.04065e-07 Iterations, force evaluations = 123 245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61645 | 0.61645 | 0.61645 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050905 | 0.0050905 | 0.0050905 | 0.0 | 0.80 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Other | | 0.01427 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9025 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9025 -19.277288 -19.277288 0.0053785337 -0.0045130885 0.0063149253 0.014333764 -19.277288 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9025 -19.277288 -19.277288 0.0053785337 -0.0045130885 0.0063149253 0.014333764 -19.277288 0 9100 -19.277288 -19.277288 2.7972514e-05 -1.7305026e-05 -4.0879126e-05 0.00014210169 -19.277288 0 9200 -19.277288 -19.277288 2.2428475e-05 -2.2242277e-05 1.9123009e-05 7.0404694e-05 -19.277288 0 9297 -19.277288 -19.277288 9.4057309e-05 -2.6703977e-05 2.8218206e-05 0.0002806577 -19.277288 0 Loop time of 1.40517 on 1 procs for 272 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.277287974 -19.2772879742 -19.2772879742 Force two-norm initial, final = 6.99703e-05 1.20374e-06 Force max component initial, final = 6.02408e-05 1.17953e-06 Final line search alpha, max atom move = 1 1.17953e-06 Iterations, force evaluations = 272 543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3619 | 1.3619 | 1.3619 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011369 | 0.011369 | 0.011369 | 0.0 | 0.81 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Other | | 0.03164 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9297 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9297 -19.277297 -19.277297 -0.0085136456 0.0052901612 -0.0080921618 -0.022738936 -19.277297 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9297 -19.277297 -19.277297 -0.0085136456 0.0052901612 -0.0080921618 -0.022738936 -19.277297 0 9300 -19.277297 -19.277297 0.0005989536 -0.005565648 0.011879479 -0.0045169701 -19.277297 0 9400 -19.277297 -19.277297 2.2148907e-05 0.00049016862 -0.00031909025 -0.00010463165 -19.277297 0 9500 -19.277297 -19.277297 -2.8810884e-06 2.6719777e-05 -5.331612e-05 1.7953078e-05 -19.277297 0 9600 -19.277297 -19.277297 -4.2063822e-06 -1.4354108e-05 -1.3141127e-05 1.4876088e-05 -19.277297 0 9637 -19.277297 -19.277297 2.5779722e-05 3.7274847e-05 4.9298559e-05 -9.2342404e-06 -19.277297 0 Loop time of 1.75851 on 1 procs for 340 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2772971626 -19.2772971629 -19.2772971629 Force two-norm initial, final = 0.00010507 2.63568e-07 Force max component initial, final = 9.55654e-05 2.07188e-07 Final line search alpha, max atom move = 1 2.07188e-07 Iterations, force evaluations = 340 679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7042 | 1.7042 | 1.7042 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014173 | 0.014173 | 0.014173 | 0.0 | 0.81 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.02 Other | | 0.03973 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9637 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9637 -19.277291 -19.277291 0.0060997925 -0.0038262732 0.0059326406 0.01619301 -19.277291 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9637 -19.277291 -19.277291 0.0060997925 -0.0038262732 0.0059326406 0.01619301 -19.277291 0 9643 -19.277291 -19.277291 -0.00014954038 -0.0022804644 -0.0012355053 0.0030673485 -19.277291 0 Loop time of 0.033376 on 1 procs for 6 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2772911323 -19.2772911324 -19.2772911324 Force two-norm initial, final = 7.51717e-05 1.73795e-05 Force max component initial, final = 6.80547e-05 1.28912e-05 Final line search alpha, max atom move = 1 1.28912e-05 Iterations, force evaluations = 6 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032387 | 0.032387 | 0.032387 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.02 Other | | 0.0007181 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9643 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9643 -19.277288 -19.277288 0.0023847142 -0.0037342508 0.0010021656 0.0098862278 -19.277288 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9643 -19.277288 -19.277288 0.0023847142 -0.0037342508 0.0010021656 0.0098862278 -19.277288 0 9677 -19.277288 -19.277288 0.00010658064 0.000136525 -5.4363981e-05 0.00023758089 -19.277288 0 Loop time of 0.17273 on 1 procs for 34 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2772879741 -19.2772879742 -19.2772879742 Force two-norm initial, final = 4.50264e-05 1.47673e-06 Force max component initial, final = 4.15491e-05 9.98486e-07 Final line search alpha, max atom move = 0.5 4.99243e-07 Iterations, force evaluations = 34 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16743 | 0.16743 | 0.16743 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013764 | 0.0013764 | 0.0013764 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.02 Other | | 0.003893 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9677 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9677 -19.277288 -19.277288 -0.00089896552 0.0010924503 -0.0014622254 -0.0023271215 -19.277288 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9677 -19.277288 -19.277288 -0.00089896552 0.0010924503 -0.0014622254 -0.0023271215 -19.277288 0 9700 -19.277288 -19.277288 -1.5589828e-05 -6.1125996e-05 -8.4374516e-05 9.8731028e-05 -19.277288 0 9709 -19.277288 -19.277288 -4.5741228e-05 -5.5459521e-05 -2.0438558e-05 -6.1325605e-05 -19.277288 0 Loop time of 0.167624 on 1 procs for 32 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2772876883 -19.2772876883 -19.2772876883 Force two-norm initial, final = 1.29803e-05 6.55152e-07 Force max component initial, final = 9.78024e-06 2.57734e-07 Final line search alpha, max atom move = 0.5 1.28867e-07 Iterations, force evaluations = 32 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16247 | 0.16247 | 0.16247 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013485 | 0.0013485 | 0.0013485 | 0.0 | 0.80 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.02 Other | | 0.003757 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9709 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9709 -19.27729 -19.27729 -0.0045907679 0.0033101129 -0.0050736173 -0.012008799 -19.27729 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9709 -19.27729 -19.27729 -0.0045907679 0.0033101129 -0.0050736173 -0.012008799 -19.27729 0 9800 -19.27729 -19.27729 2.8231005e-05 6.793044e-05 5.3740105e-05 -3.6977532e-05 -19.27729 0 9860 -19.27729 -19.27729 2.3550878e-05 -1.2734388e-05 -4.5210282e-06 8.7908048e-05 -19.27729 0 Loop time of 0.783408 on 1 procs for 151 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2772902746 -19.2772902747 -19.2772902747 Force two-norm initial, final = 5.7555e-05 3.77614e-07 Force max component initial, final = 5.04696e-05 3.69453e-07 Final line search alpha, max atom move = 1 3.69453e-07 Iterations, force evaluations = 151 301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75939 | 0.75939 | 0.75939 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062873 | 0.0062873 | 0.0062873 | 0.0 | 0.80 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Other | | 0.01759 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9860 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9860 -19.277289 -19.277289 0.0027386084 -0.0019968303 0.00297789 0.0072347654 -19.277289 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9860 -19.277289 -19.277289 0.0027386084 -0.0019968303 0.00297789 0.0072347654 -19.277289 0 9878 -19.277289 -19.277289 -2.3034742e-06 4.133931e-07 -9.3694591e-06 2.0456434e-06 -19.277289 0 Loop time of 0.0951488 on 1 procs for 18 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2772886224 -19.2772886225 -19.2772886225 Force two-norm initial, final = 3.45394e-05 5.80536e-07 Force max component initial, final = 3.04057e-05 2.00849e-07 Final line search alpha, max atom move = 0.5 1.00424e-07 Iterations, force evaluations = 18 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092255 | 0.092255 | 0.092255 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.02 Other | | 0.002102 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9878 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9878 -19.277288 -19.277288 0.00182787 -0.0013812148 0.002061649 0.004803176 -19.277288 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9878 -19.277288 -19.277288 0.00182787 -0.0013812148 0.002061649 0.004803176 -19.277288 0 9900 -19.277288 -19.277288 -0.0001756481 -0.00021389414 9.412782e-07 -0.00031399144 -19.277288 0 9954 -19.277288 -19.277288 2.651911e-05 -0.00046494924 0.00023608442 0.00030842215 -19.277288 0 Loop time of 0.394134 on 1 procs for 76 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2772876883 -19.2772876883 -19.2772876883 Force two-norm initial, final = 2.31686e-05 2.55913e-06 Force max component initial, final = 2.01864e-05 1.95405e-06 Final line search alpha, max atom move = 1 1.95405e-06 Iterations, force evaluations = 76 151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38193 | 0.38193 | 0.38193 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031729 | 0.0031729 | 0.0031729 | 0.0 | 0.81 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.01 Modify | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.02 Other | | 0.008939 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9954 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9954 -19.277287 -19.277287 0.0009717692 -0.0012441305 0.001395713 0.0027637251 -19.277287 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9954 -19.277287 -19.277287 0.0009717692 -0.0012441305 0.001395713 0.0027637251 -19.277287 0 9982 -19.277287 -19.277287 -2.809416e-08 -2.5514029e-07 3.9840714e-07 -2.2754933e-07 -19.277287 0 Loop time of 0.14394 on 1 procs for 28 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2772874722 -19.2772874722 -19.2772874722 Force two-norm initial, final = 1.42705e-05 9.73325e-08 Force max component initial, final = 1.16152e-05 2.86967e-08 Final line search alpha, max atom move = 0.5 1.43484e-08 Iterations, force evaluations = 28 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13955 | 0.13955 | 0.13955 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001159 | 0.001159 | 0.001159 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.02 Other | | 0.003202 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9982 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9982 -19.277288 -19.277288 6.0285292e-05 -0.00017701191 0.00024865209 0.0001092157 -19.277288 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9982 -19.277288 -19.277288 6.0285292e-05 -0.00017701191 0.00024865209 0.0001092157 -19.277288 0 10000 -19.277288 -19.277288 3.735356e-06 1.1254572e-05 -1.4312594e-05 1.426409e-05 -19.277288 0 10100 -19.277288 -19.277288 2.8079415e-06 -2.6662363e-06 6.3144884e-06 4.7755724e-06 -19.277288 0 10200 -19.277288 -19.277288 1.6202157e-06 2.0185835e-06 9.7164777e-07 1.8704159e-06 -19.277288 0 10300 -19.277288 -19.277288 2.5648856e-08 6.9375352e-09 5.8377263e-08 1.163177e-08 -19.277288 0 10337 -19.277288 -19.277288 3.5710822e-10 1.1504982e-10 6.5080101e-10 3.0547383e-10 -19.277288 0 Loop time of 1.96358 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2772879742 -19.2772879742 -19.2772879742 Force two-norm initial, final = 1.56773e-06 7.50452e-11 Force max component initial, final = 1.04502e-06 1.41099e-11 Final line search alpha, max atom move = 0.5 7.05494e-12 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9027 | 1.9027 | 1.9027 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015754 | 0.015754 | 0.015754 | 0.0 | 0.80 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.02 Other | | 0.04464 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10337 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10337 -19.277288 -19.277288 8.0461269e-05 1.3076417e-05 -1.0204717e-05 0.00023851211 -19.277288 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10337 -19.277288 -19.277288 8.0461269e-05 1.3076417e-05 -1.0204717e-05 0.00023851211 -19.277288 0 10345 -19.277288 -19.277288 4.1828065e-08 8.9170779e-07 3.629833e-07 -1.1292069e-06 -19.277288 0 Loop time of 0.0435941 on 1 procs for 8 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2772876334 -19.2772876334 -19.2772876334 Force two-norm initial, final = 1.01834e-06 3.26525e-08 Force max component initial, final = 1.0024e-06 8.36964e-09 Final line search alpha, max atom move = 0.5 4.18482e-09 Iterations, force evaluations = 8 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042313 | 0.042313 | 0.042313 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.01 Other | | 0.0009282 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10345 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10345 -19.277287 -19.277287 -0.00014073135 0.00016457155 -0.00023768372 -0.0003490819 -19.277287 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10345 -19.277287 -19.277287 -0.00014073135 0.00016457155 -0.00023768372 -0.0003490819 -19.277287 0 10400 -19.277287 -19.277287 -2.6809357e-06 -1.0775405e-05 9.1336109e-06 -6.4010127e-06 -19.277287 0 10473 -19.277287 -19.277287 2.2493222e-07 8.6856564e-08 2.3932035e-07 3.4861975e-07 -19.277287 0 Loop time of 0.662312 on 1 procs for 128 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2772874722 -19.2772874722 -19.2772874722 Force two-norm initial, final = 1.99933e-06 1.8457e-09 Force max component initial, final = 1.46709e-06 1.46515e-09 Final line search alpha, max atom move = 1 1.46515e-09 Iterations, force evaluations = 128 254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64176 | 0.64176 | 0.64176 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005373 | 0.005373 | 0.005373 | 0.0 | 0.81 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Other | | 0.01505 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10473 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10473 -19.277287 -19.277287 -0.00036177987 0.00031437077 -0.00046564754 -0.00093406283 -19.277287 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10473 -19.277287 -19.277287 -0.00036177987 0.00031437077 -0.00046564754 -0.00093406283 -19.277287 0 10500 -19.277287 -19.277287 -8.5223257e-07 -2.7505155e-05 1.9835014e-05 5.1134427e-06 -19.277287 0 10505 -19.277287 -19.277287 4.8896843e-08 1.2822906e-06 1.4918685e-06 -2.6274686e-06 -19.277287 0 Loop time of 0.16444 on 1 procs for 32 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2772874905 -19.2772874905 -19.2772874905 Force two-norm initial, final = 4.70791e-06 5.09527e-08 Force max component initial, final = 3.92561e-06 1.48094e-08 Final line search alpha, max atom move = 0.5 7.4047e-09 Iterations, force evaluations = 32 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15941 | 0.15941 | 0.15941 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013545 | 0.0013545 | 0.0013545 | 0.0 | 0.82 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.01 Modify | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Other | | 0.003632 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10505 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10505 -19.277287 -19.277287 0.00020870626 -0.00017468607 0.00026291679 0.00053788806 -19.277287 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10505 -19.277287 -19.277287 0.00020870626 -0.00017468607 0.00026291679 0.00053788806 -19.277287 0 10600 -19.277287 -19.277287 -2.300662e-06 -4.4720579e-06 -2.5627175e-06 1.3278946e-07 -19.277287 0 10700 -19.277287 -19.277287 -2.5895254e-08 -2.4575111e-08 -3.4852705e-08 -1.8257945e-08 -19.277287 0 10709 -19.277287 -19.277287 1.3854468e-09 -2.0605724e-09 -2.2260631e-10 6.439519e-09 -19.277287 0 Loop time of 1.05556 on 1 procs for 204 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2772874589 -19.2772874589 -19.2772874589 Force two-norm initial, final = 2.68942e-06 3.50022e-11 Force max component initial, final = 2.26059e-06 2.70635e-11 Final line search alpha, max atom move = 1 2.70635e-11 Iterations, force evaluations = 204 407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.023 | 1.023 | 1.023 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084989 | 0.0084989 | 0.0084989 | 0.0 | 0.81 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Other | | 0.02389 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10709 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10709 -19.277287 -19.277287 0.00015335078 -0.00013831898 0.00020446422 0.00039390709 -19.277287 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10709 -19.277287 -19.277287 0.00015335078 -0.00013831898 0.00020446422 0.00039390709 -19.277287 0 10800 -19.277287 -19.277287 -1.2196238e-06 -1.4808405e-06 -3.077392e-06 8.993611e-07 -19.277287 0 10900 -19.277287 -19.277287 -1.1429948e-06 -5.643452e-06 1.6509647e-06 5.6350285e-07 -19.277287 0 11000 -19.277287 -19.277287 -2.438369e-07 -2.8814023e-07 -1.8305405e-07 -2.6031641e-07 -19.277287 0 11100 -19.277287 -19.277287 -2.8245227e-08 -9.0412072e-08 -3.5659911e-08 4.1336303e-08 -19.277287 0 11130 -19.277287 -19.277287 -1.1455747e-08 -8.9541568e-09 -7.9720132e-09 -1.744107e-08 -19.277287 0 Loop time of 2.17228 on 1 procs for 421 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2772874722 -19.2772874722 -19.2772874722 Force two-norm initial, final = 2.01274e-06 1.27157e-10 Force max component initial, final = 1.65548e-06 7.33e-11 Final line search alpha, max atom move = 1 7.33e-11 Iterations, force evaluations = 421 839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1052 | 2.1052 | 2.1052 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017492 | 0.017492 | 0.017492 | 0.0 | 0.81 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.02 Other | | 0.04911 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11130 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11130 -19.277287 -19.277287 -6.9772462e-05 6.444297e-05 -9.5119909e-05 -0.00017864044 -19.277287 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11130 -19.277287 -19.277287 -6.9772462e-05 6.444297e-05 -9.5119909e-05 -0.00017864044 -19.277287 0 11181 -19.277287 -19.277287 -2.1930143e-06 4.8868155e-07 7.0153416e-07 -7.7692586e-06 -19.277287 0 Loop time of 0.259897 on 1 procs for 51 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2772874599 -19.2772874599 -19.2772874599 Force two-norm initial, final = 9.21121e-07 3.52423e-08 Force max component initial, final = 7.50776e-07 3.2652e-08 Final line search alpha, max atom move = 1 3.2652e-08 Iterations, force evaluations = 51 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25193 | 0.25193 | 0.25193 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020852 | 0.0020852 | 0.0020852 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Other | | 0.005838 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11181 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11181 -19.277287 -19.277287 -8.5781005e-05 7.4353405e-05 -0.00010865046 -0.00022304596 -19.277287 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11181 -19.277287 -19.277287 -8.5781005e-05 7.4353405e-05 -0.00010865046 -0.00022304596 -19.277287 0 11186 -19.277287 -19.277287 -3.0431956e-07 -2.393969e-07 -3.5854279e-07 -3.1501898e-07 -19.277287 0 Loop time of 0.0282149 on 1 procs for 5 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2772874589 -19.2772874589 -19.2772874589 Force two-norm initial, final = 1.11841e-06 7.4634e-08 Force max component initial, final = 9.374e-07 2.5897e-08 Final line search alpha, max atom move = 0.5 1.29485e-08 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027382 | 0.027382 | 0.027382 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.8147e-06 | 3.8147e-06 | 3.8147e-06 | 0.0 | 0.01 Other | | 0.0006056 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44538 ave 44538 max 44538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44538 Ave neighs/atom = 383.948 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:01:00 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 6.14384 6.14384 6.14384 Created orthogonal box = (0 0 0) to (7.52464 4.34435 205.735) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 10.0329 8.68871 10.6414 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 17.9 ghost atom cutoff = 17.9 binsize = 8.95, bins = 1 1 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -18.942292 -18.942292 406.02731 -32.045178 -32.045178 1282.1723 -18.942292 0 100 -19.232885 -19.232885 -22.148135 -25.277045 -25.292154 -15.875207 -19.232885 0 200 -19.236198 -19.236198 0.573385 0.29967528 0.78902766 0.63145205 -19.236198 0 300 -19.236667 -19.236667 0.2424348 0.16165404 0.34180938 0.22384097 -19.236667 0 400 -19.236828 -19.236828 -0.2711931 0.14570272 0.04734279 -1.0066248 -19.236828 0 500 -19.23691 -19.23691 0.043865976 0.045252449 0.045434016 0.040911463 -19.23691 0 600 -19.23691 -19.23691 0.0056224787 0.013018112 -0.0051462414 0.0089955655 -19.23691 0 700 -19.23691 -19.23691 -0.0003789121 -0.0055346979 -0.0063002193 0.010698181 -19.23691 0 800 -19.239122 -19.239122 54.61962 33.180741 116.25965 14.418465 -19.239122 0 900 -19.280933 -19.280933 2.2706425 3.7498035 15.741317 -12.679193 -19.280933 0 1000 -19.294928 -19.294928 -10.017037 -2.5783484 -12.733065 -14.739698 -19.294928 0 1100 -19.299413 -19.299413 -1.1212262 -0.99558754 -0.30528666 -2.0628045 -19.299413 0 1200 -19.303486 -19.303486 -0.18114348 -2.2137404 -0.96359085 2.6339009 -19.303486 0 1300 -19.304912 -19.304912 14.980129 42.59323 50.647879 -48.300721 -19.304912 0 1400 -19.306438 -19.306438 -4.2750028 -10.364614 0.97793428 -3.4383289 -19.306438 0 1500 -19.306612 -19.306612 -0.30147751 -0.22859295 -0.14885348 -0.52698609 -19.306612 0 1600 -19.306694 -19.306694 -0.093385871 -0.19848887 0.19867177 -0.28034051 -19.306694 0 1700 -19.306735 -19.306735 -0.077143456 -0.29021421 0.77664131 -0.71785747 -19.306735 0 1800 -19.306825 -19.306825 0.51741798 1.1959506 0.61375926 -0.25745593 -19.306825 0 1900 -19.306831 -19.306831 -0.37245052 0.18813966 -0.21543455 -1.0900567 -19.306831 0 2000 -19.306868 -19.306868 0.29366101 0.39035542 0.19056861 0.30005899 -19.306868 0 2100 -19.306877 -19.306877 -0.22199747 -0.11977602 -0.12462034 -0.42159605 -19.306877 0 2200 -19.306896 -19.306896 -0.075655491 1.2253678 -1.1853797 -0.26695463 -19.306896 0 2300 -19.30692 -19.30692 -0.2717895 -0.10827032 -0.51138481 -0.19571338 -19.30692 0 2400 -19.306921 -19.306921 -0.0097055434 0.044314182 -0.041369748 -0.032061064 -19.306921 0 2500 -19.306921 -19.306921 0.027673716 0.011287971 0.031235692 0.040497484 -19.306921 0 2600 -19.306922 -19.306922 -0.223717 -0.15885261 -0.35045633 -0.16184204 -19.306922 0 2700 -19.306922 -19.306922 0.018806185 0.013573817 0.03679331 0.0060514284 -19.306922 0 2800 -19.306922 -19.306922 -0.0028772023 -0.04558919 0.0037137706 0.033243812 -19.306922 0 2900 -19.306922 -19.306922 0.029670739 0.044437098 0.025766661 0.018808458 -19.306922 0 3000 -19.306922 -19.306922 -0.0038591155 -0.015461176 -0.0035178988 0.0074017285 -19.306922 0 3100 -19.306922 -19.306922 -0.0065349636 0.011516071 -0.0066029107 -0.024518051 -19.306922 0 3200 -19.306922 -19.306922 -0.00054895079 -0.00022933584 -0.00089931868 -0.00051819786 -19.306922 0 3300 -19.306922 -19.306922 0.0004937945 0.0012533371 -0.001992006 0.0022200524 -19.306922 0 3400 -19.306922 -19.306922 0.0030796516 0.0050731508 -0.00098106894 0.0051468729 -19.306922 0 3500 -19.306922 -19.306922 0.00016330383 0.00094830559 -0.00082879645 0.00037040235 -19.306922 0 3600 -19.306922 -19.306922 -0.0004438474 -0.00064123407 -0.00078082873 9.0520583e-05 -19.306922 0 3700 -19.306922 -19.306922 0.00021610699 0.00031006324 0.00011799953 0.00022025819 -19.306922 0 3800 -19.306922 -19.306922 -6.8070677e-06 -1.5403671e-07 -5.3154839e-06 -1.4951683e-05 -19.306922 0 3900 -19.306922 -19.306922 -4.7985968e-07 -1.2319225e-06 1.0021018e-06 -1.2097584e-06 -19.306922 0 4000 -19.306922 -19.306922 8.6104875e-07 8.5796898e-07 1.3128745e-06 4.1230273e-07 -19.306922 0 4087 -19.306922 -19.306922 6.6024467e-07 2.9859142e-07 1.1242643e-06 5.578783e-07 -19.306922 0 Loop time of 22.1467 on 1 procs for 4087 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -18.942292335 -19.3069219078 -19.3069219078 Force two-norm initial, final = 5.59482 5.41161e-09 Force max component initial, final = 5.38213 4.70937e-09 Final line search alpha, max atom move = 1 4.70937e-09 Iterations, force evaluations = 4087 8159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.66 | 20.66 | 20.66 | 0.0 | 93.28 Neigh | 0.78124 | 0.78124 | 0.78124 | 0.0 | 3.53 Comm | 0.22606 | 0.22606 | 0.22606 | 0.0 | 1.02 Output | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.479 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7474 ave 7474 max 7474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44810 ave 44810 max 44810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44810 Ave neighs/atom = 386.293 Neighbor list builds = 949 Dangerous builds = 638 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4087 -18.940144 -18.940144 403.99531 84.354406 -144.95175 1272.5833 -18.940144 0 4100 -19.196639 -19.196639 -44.873917 -221.47763 63.441725 23.414153 -19.196639 0 4200 -19.227835 -19.227835 0.97635249 1.6501068 -0.73592658 2.0148772 -19.227835 0 4300 -19.23056 -19.23056 -1.2020653 -2.5162245 0.13959281 -1.2295643 -19.23056 0 4400 -19.231112 -19.231112 -3.3348892 0.77721085 -8.365381 -2.4164974 -19.231112 0 4500 -19.260595 -19.260595 29.745106 47.817406 53.692185 -12.274271 -19.260595 0 4600 -19.284957 -19.284957 -6.2997628 12.697017 -32.13019 0.53388419 -19.284957 0 4700 -19.296145 -19.296145 -29.460808 -21.081719 -38.260847 -29.039859 -19.296145 0 4800 -19.300265 -19.300265 1.7400081 7.7830998 11.749269 -14.312345 -19.300265 0 4900 -19.303335 -19.303335 -1.169431 1.1991427 -1.3098078 -3.397628 -19.303335 0 5000 -19.305199 -19.305199 -8.7476987 -9.4952497 -8.9041515 -7.843695 -19.305199 0 5100 -19.30762 -19.30762 0.70036174 0.98489131 0.053158448 1.0630355 -19.30762 0 5200 -19.3085 -19.3085 -0.19346696 3.4403626 -1.3909517 -2.6298118 -19.3085 0 5300 -19.309392 -19.309392 -2.8845453 1.1218778 -7.8529032 -1.9226105 -19.309392 0 5400 -19.311022 -19.311022 -0.15996896 -0.76887018 2.3918989 -2.1029356 -19.311022 0 5500 -19.311085 -19.311085 -0.16937015 1.2850206 -1.0895362 -0.70359483 -19.311085 0 5600 -19.311189 -19.311189 -0.072538313 1.0504112 -1.3709516 0.10292543 -19.311189 0 5700 -19.311204 -19.311204 -0.17241152 -1.1298064 0.29896749 0.31360435 -19.311204 0 5800 -19.311222 -19.311222 0.38482601 0.79562704 0.23683503 0.12201596 -19.311222 0 5900 -19.311251 -19.311251 -0.30113572 -0.0080105049 0.40798851 -1.3033852 -19.311251 0 6000 -19.311278 -19.311278 0.0016824202 0.15726781 0.14831391 -0.30053446 -19.311278 0 6100 -19.311279 -19.311279 0.15302849 0.23018889 -0.00025586437 0.22915244 -19.311279 0 6200 -19.311282 -19.311282 -0.30619697 -0.23204134 -0.27693482 -0.40961474 -19.311282 0 6300 -19.311284 -19.311284 -0.18959377 -0.33360528 0.10172829 -0.33690431 -19.311284 0 6400 -19.311286 -19.311286 -0.2834381 0.73937858 -0.91920868 -0.6704842 -19.311286 0 6500 -19.311288 -19.311288 -0.0025981279 0.0030164397 -0.0021976805 -0.0086131427 -19.311288 0 6600 -19.311288 -19.311288 -0.0045737717 -0.0047314251 -0.0042972788 -0.0046926111 -19.311288 0 6700 -19.311288 -19.311288 0.0061816808 -0.0019962798 0.012125151 0.0084161709 -19.311288 0 6800 -19.311288 -19.311288 -0.019180279 -0.0094539085 -0.015757397 -0.03232953 -19.311288 0 6900 -19.311288 -19.311288 0.0013071936 0.010632412 -0.0041954149 -0.0025154161 -19.311288 0 7000 -19.311288 -19.311288 -0.0024229517 -0.00065431854 -0.0016604932 -0.0049540433 -19.311288 0 7100 -19.311288 -19.311288 -0.001146303 0.00078430126 -0.00068479435 -0.0035384158 -19.311288 0 7200 -19.311288 -19.311288 -0.00023915949 0.00069307196 0.00025431373 -0.0016648642 -19.311288 0 7300 -19.311288 -19.311288 0.00069683367 0.0016882966 -0.0010666936 0.001468898 -19.311288 0 7400 -19.311288 -19.311288 0.0013838454 0.0030321721 0.00040357183 0.00071579217 -19.311288 0 7500 -19.311288 -19.311288 0.00023187297 0.00035062538 4.1713017e-05 0.00030328052 -19.311288 0 7600 -19.311288 -19.311288 -1.452193e-06 -1.4551925e-06 -1.0311027e-06 -1.8702838e-06 -19.311288 0 7700 -19.311288 -19.311288 3.6340879e-05 -2.0457712e-05 -5.1879111e-05 0.00018135946 -19.311288 0 7800 -19.311288 -19.311288 -4.9141305e-05 -4.0656435e-05 -3.1940765e-05 -7.4826715e-05 -19.311288 0 7900 -19.311288 -19.311288 2.7022449e-05 3.0654331e-05 2.7133036e-05 2.3279982e-05 -19.311288 0 7952 -19.311288 -19.311288 -5.6684289e-08 -7.4512299e-06 7.388994e-06 -1.0781695e-07 -19.311288 0 Loop time of 20.9889 on 1 procs for 3865 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -18.9401439539 -19.3112878086 -19.3112878086 Force two-norm initial, final = 5.59223 5.54742e-08 Force max component initial, final = 5.34262 3.12082e-08 Final line search alpha, max atom move = 0.5 1.56041e-08 Iterations, force evaluations = 3865 7720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.395 | 19.395 | 19.395 | 0.0 | 92.41 Neigh | 0.90917 | 0.90917 | 0.90917 | 0.0 | 4.33 Comm | 0.22801 | 0.22801 | 0.22801 | 0.0 | 1.09 Output | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4556 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43267 ave 43267 max 43267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43267 Ave neighs/atom = 372.991 Neighbor list builds = 1127 Dangerous builds = 739 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7952 -19.311728 -19.311728 0.63723376 0.86070681 0.86269408 0.1883004 -19.311728 0 8000 -19.311728 -19.311728 -0.0013007666 -0.00098400821 0.0008386584 -0.00375695 -19.311728 0 8100 -19.311728 -19.311728 -0.00030985805 -0.00045899301 -2.7028591e-05 -0.00044355256 -19.311728 0 8108 -19.311728 -19.311728 -0.00025099295 -0.00012924851 -0.00025618387 -0.00036754647 -19.311728 0 Loop time of 0.805035 on 1 procs for 156 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3117276595 -19.3117276977 -19.3117276977 Force two-norm initial, final = 0.00517638 2.70338e-06 Force max component initial, final = 0.00362136 1.54289e-06 Final line search alpha, max atom move = 1 1.54289e-06 Iterations, force evaluations = 156 311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78018 | 0.78018 | 0.78018 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065894 | 0.0065894 | 0.0065894 | 0.0 | 0.82 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.01 Modify | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Other | | 0.0181 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43518 ave 43518 max 43518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43518 Ave neighs/atom = 375.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8108 -19.267159 -19.267159 53.226671 -63.116086 84.107243 138.68885 -19.267159 0 8200 -19.277322 -19.277322 -1.4569091 3.5950662 -7.9720905 0.0062971144 -19.277322 0 8300 -19.277517 -19.277517 -0.041820966 -0.013820412 0.27083235 -0.38247483 -19.277517 0 8400 -19.277518 -19.277518 0.097999843 0.17266511 0.067670255 0.053664162 -19.277518 0 8500 -19.277518 -19.277518 -0.006020466 0.025446479 -0.015422705 -0.028085172 -19.277518 0 8600 -19.277518 -19.277518 -0.00016776595 -0.00050853959 -7.8663754e-05 8.3905492e-05 -19.277518 0 8696 -19.277518 -19.277518 -1.1683267e-05 7.6394457e-06 -1.8591966e-05 -2.409728e-05 -19.277518 0 Loop time of 3.15661 on 1 procs for 588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2671589161 -19.2775181631 -19.2775181631 Force two-norm initial, final = 0.739629 1.3186e-07 Force max component initial, final = 0.582188 1.01129e-07 Final line search alpha, max atom move = 1 1.01129e-07 Iterations, force evaluations = 588 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9595 | 2.9595 | 2.9595 | 0.0 | 93.75 Neigh | 0.095644 | 0.095644 | 0.095644 | 0.0 | 3.03 Comm | 0.031562 | 0.031562 | 0.031562 | 0.0 | 1.00 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.02 Other | | 0.0693 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44710 ave 44710 max 44710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44710 Ave neighs/atom = 385.431 Neighbor list builds = 118 Dangerous builds = 78 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8696 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8696 -19.277501 -19.277501 0.020944927 -0.014311925 0.021590345 0.055556361 -19.277501 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44710 ave 44710 max 44710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44710 Ave neighs/atom = 385.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8696 -19.277501 -19.277501 0.020944927 -0.014311925 0.021590345 0.055556361 -19.277501 0 8700 -19.277501 -19.277501 -0.023411757 -0.019914194 -0.023558448 -0.026762629 -19.277501 0 8800 -19.277501 -19.277501 -3.6711698e-05 -0.00014818832 -0.00028317012 0.00032122335 -19.277501 0 8801 -19.277501 -19.277501 6.4541056e-06 -2.6525444e-05 3.9398203e-05 6.4895581e-06 -19.277501 0 Loop time of 0.547206 on 1 procs for 105 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2775014962 -19.2775014984 -19.2775014984 Force two-norm initial, final = 0.000261594 3.63107e-07 Force max component initial, final = 0.00023349 1.65581e-07 Final line search alpha, max atom move = 1 1.65581e-07 Iterations, force evaluations = 105 209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5304 | 0.5304 | 0.5304 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044045 | 0.0044045 | 0.0044045 | 0.0 | 0.80 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.01 Modify | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Other | | 0.01225 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44710 ave 44710 max 44710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44710 Ave neighs/atom = 385.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8801 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8801 -19.277496 -19.277496 0.0068091751 -0.0047088055 0.0070703186 0.018066012 -19.277496 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44710 ave 44710 max 44710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44710 Ave neighs/atom = 385.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8801 -19.277496 -19.277496 0.0068091751 -0.0047088055 0.0070703186 0.018066012 -19.277496 0 8900 -19.277496 -19.277496 3.8491591e-07 2.8320631e-05 -1.8546612e-05 -8.6192715e-06 -19.277496 0 9000 -19.277496 -19.277496 -2.2514223e-06 -1.0736847e-06 -2.772995e-06 -2.9075871e-06 -19.277496 0 9100 -19.277496 -19.277496 3.4291006e-08 -2.9032748e-07 8.1477854e-08 3.1172264e-07 -19.277496 0 9200 -19.277496 -19.277496 3.1520433e-09 2.4640749e-09 3.8778216e-09 3.1142334e-09 -19.277496 0 9300 -19.277496 -19.277496 -5.9909895e-10 1.0937126e-09 -6.8741546e-10 -2.2035939e-09 -19.277496 0 9341 -19.277496 -19.277496 -1.0144691e-09 -1.1147137e-09 -7.0200239e-10 -1.2266911e-09 -19.277496 0 Loop time of 2.80978 on 1 procs for 540 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2774963184 -19.2774963186 -19.2774963186 Force two-norm initial, final = 8.52491e-05 7.71523e-12 Force max component initial, final = 7.59272e-05 5.1555e-12 Final line search alpha, max atom move = 1 5.1555e-12 Iterations, force evaluations = 540 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7235 | 2.7235 | 2.7235 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022589 | 0.022589 | 0.022589 | 0.0 | 0.80 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.02 Other | | 0.06312 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44710 ave 44710 max 44710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44710 Ave neighs/atom = 385.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9341 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9341 -19.277503 -19.277503 -0.0073509014 0.0049524843 -0.007544144 -0.019461045 -19.277503 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44710 ave 44710 max 44710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44710 Ave neighs/atom = 385.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9341 -19.277503 -19.277503 -0.0073509014 0.0049524843 -0.007544144 -0.019461045 -19.277503 0 9400 -19.277503 -19.277503 0.00080843718 0.0014490449 -0.00085745866 0.0018337253 -19.277503 0 9500 -19.277503 -19.277503 -1.4099517e-05 -5.2023339e-05 -4.4568698e-05 5.4293485e-05 -19.277503 0 9600 -19.277503 -19.277503 -3.8814749e-05 -8.740264e-05 -2.6922284e-05 -2.119322e-06 -19.277503 0 9700 -19.277503 -19.277503 7.3211774e-10 2.539183e-07 9.9197636e-07 -1.2436983e-06 -19.277503 0 9701 -19.277503 -19.277503 7.3211774e-10 2.539183e-07 9.9197636e-07 -1.2436983e-06 -19.277503 0 Loop time of 1.87858 on 1 procs for 360 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2775026249 -19.2775026251 -19.2775026251 Force two-norm initial, final = 9.14388e-05 2.51932e-08 Force max component initial, final = 8.17902e-05 5.22697e-09 Final line search alpha, max atom move = 0.5 2.61349e-09 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8209 | 1.8209 | 1.8209 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015188 | 0.015188 | 0.015188 | 0.0 | 0.81 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.02 Other | | 0.04208 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44710 ave 44710 max 44710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44710 Ave neighs/atom = 385.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9701 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9701 -19.277498 -19.277498 0.0054449275 -0.0036805831 0.0055953123 0.014420053 -19.277498 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44710 ave 44710 max 44710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44710 Ave neighs/atom = 385.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9701 -19.277498 -19.277498 0.0054449275 -0.0036805831 0.0055953123 0.014420053 -19.277498 0 9800 -19.277498 -19.277498 8.9893213e-05 3.5325571e-05 0.00027612474 -4.1770675e-05 -19.277498 0 9900 -19.277498 -19.277498 -2.6215384e-06 -4.4651427e-06 -1.7158072e-06 -1.6836651e-06 -19.277498 0 9919 -19.277498 -19.277498 -3.530713e-07 -4.7836198e-07 -1.0486351e-07 -4.7598843e-07 -19.277498 0 Loop time of 1.13083 on 1 procs for 218 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.277498036 -19.2774980361 -19.2774980361 Force two-norm initial, final = 6.77892e-05 3.2951e-09 Force max component initial, final = 6.06041e-05 2.01044e-09 Final line search alpha, max atom move = 1 2.01044e-09 Iterations, force evaluations = 218 435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0959 | 1.0959 | 1.0959 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009198 | 0.009198 | 0.009198 | 0.0 | 0.81 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Other | | 0.02547 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44710 ave 44710 max 44710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44710 Ave neighs/atom = 385.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9919 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9919 -19.277496 -19.277496 0.0019060823 -0.0012724855 0.0019502648 0.0050404675 -19.277496 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44710 ave 44710 max 44710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44710 Ave neighs/atom = 385.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9919 -19.277496 -19.277496 0.0019060823 -0.0012724855 0.0019502648 0.0050404675 -19.277496 0 9937 -19.277496 -19.277496 -3.0760973e-06 -3.2832836e-06 -6.1277821e-06 1.8277369e-07 -19.277496 0 Loop time of 0.0956039 on 1 procs for 18 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2774963186 -19.2774963186 -19.2774963186 Force two-norm initial, final = 2.36522e-05 3.88941e-07 Force max component initial, final = 2.11839e-05 1.35527e-07 Final line search alpha, max atom move = 0.5 6.77636e-08 Iterations, force evaluations = 18 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092694 | 0.092694 | 0.092694 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.01 Other | | 0.002121 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44710 ave 44710 max 44710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44710 Ave neighs/atom = 385.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9937 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9937 -19.277497 -19.277497 -0.0016351135 0.0011333807 -0.0016995216 -0.0043391996 -19.277497 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44710 ave 44710 max 44710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44710 Ave neighs/atom = 385.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9937 -19.277497 -19.277497 -0.0016351135 0.0011333807 -0.0016995216 -0.0043391996 -19.277497 0 10000 -19.277497 -19.277497 -7.8526034e-06 3.0018707e-05 2.271919e-05 -7.6295707e-05 -19.277497 0 10100 -19.277497 -19.277497 -2.0254415e-07 1.770644e-06 1.3578625e-06 -3.7361389e-06 -19.277497 0 10200 -19.277497 -19.277497 -3.9363133e-06 -1.2449772e-07 -1.2824819e-06 -1.040196e-05 -19.277497 0 10295 -19.277497 -19.277497 -2.5699818e-10 2.3436785e-08 1.5464222e-08 -3.9672001e-08 -19.277497 0 Loop time of 1.8533 on 1 procs for 358 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2774974728 -19.2774974728 -19.2774974728 Force two-norm initial, final = 2.05168e-05 2.79701e-10 Force max component initial, final = 1.82366e-05 1.66732e-10 Final line search alpha, max atom move = 0.5 8.33661e-11 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7963 | 1.7963 | 1.7963 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014974 | 0.014974 | 0.014974 | 0.0 | 0.81 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.02 Other | | 0.04166 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44710 ave 44710 max 44710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44710 Ave neighs/atom = 385.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10295 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10295 -19.277497 -19.277497 0.001258342 -0.00086940612 0.0013022023 0.0033422297 -19.277497 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44710 ave 44710 max 44710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44710 Ave neighs/atom = 385.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10295 -19.277497 -19.277497 0.001258342 -0.00086940612 0.0013022023 0.0033422297 -19.277497 0 10300 -19.277497 -19.277497 0.00020430763 0.00019479724 0.00020102462 0.00021710104 -19.277497 0 10400 -19.277497 -19.277497 6.0705776e-07 1.4686045e-06 5.4255717e-07 -1.8998835e-07 -19.277497 0 10500 -19.277497 -19.277497 1.6440677e-07 3.5552856e-07 1.136664e-07 2.4025354e-08 -19.277497 0 10600 -19.277497 -19.277497 1.3084781e-07 1.6342492e-07 1.0827377e-07 1.2084474e-07 -19.277497 0 10672 -19.277497 -19.277497 1.1176115e-09 3.0600994e-09 4.3052544e-09 -4.0125194e-09 -19.277497 0 Loop time of 1.96255 on 1 procs for 377 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2774965367 -19.2774965368 -19.2774965368 Force two-norm initial, final = 1.57686e-05 2.87319e-11 Force max component initial, final = 1.40466e-05 1.8094e-11 Final line search alpha, max atom move = 1 1.8094e-11 Iterations, force evaluations = 377 751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9022 | 1.9022 | 1.9022 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015894 | 0.015894 | 0.015894 | 0.0 | 0.81 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.02 Other | | 0.04409 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44710 ave 44710 max 44710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44710 Ave neighs/atom = 385.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10672 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10672 -19.277496 -19.277496 0.00037372164 -0.00026725139 0.000391241 0.0009971753 -19.277496 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44710 ave 44710 max 44710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44710 Ave neighs/atom = 385.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10672 -19.277496 -19.277496 0.00037372164 -0.00026725139 0.000391241 0.0009971753 -19.277496 0 10683 -19.277496 -19.277496 1.7069394e-06 2.2213841e-06 2.3229208e-06 5.7651334e-07 -19.277496 0 Loop time of 0.059144 on 1 procs for 11 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2774963186 -19.2774963186 -19.2774963186 Force two-norm initial, final = 4.7389e-06 1.31267e-07 Force max component initial, final = 4.19089e-06 4.49673e-08 Final line search alpha, max atom move = 0.5 2.24837e-08 Iterations, force evaluations = 11 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057384 | 0.057384 | 0.057384 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0252e-05 | 1.0252e-05 | 1.0252e-05 | 0.0 | 0.02 Other | | 0.001261 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44710 ave 44710 max 44710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44710 Ave neighs/atom = 385.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10683 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10683 -19.277497 -19.277497 -0.00050919376 0.0003371326 -0.00051737971 -0.0013473342 -19.277497 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44710 ave 44710 max 44710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44710 Ave neighs/atom = 385.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10683 -19.277497 -19.277497 -0.00050919376 0.0003371326 -0.00051737971 -0.0013473342 -19.277497 0 10700 -19.277497 -19.277497 3.6286848e-05 2.5248129e-05 2.8119687e-05 5.549273e-05 -19.277497 0 10703 -19.277497 -19.277497 2.8179279e-07 7.7624495e-06 -7.5803255e-06 6.6325444e-07 -19.277497 0 Loop time of 0.108697 on 1 procs for 20 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2774968184 -19.2774968184 -19.2774968184 Force two-norm initial, final = 6.31007e-06 6.18497e-08 Force max component initial, final = 5.66253e-06 3.26238e-08 Final line search alpha, max atom move = 0.5 1.63119e-08 Iterations, force evaluations = 20 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1054 | 0.1054 | 0.1054 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.81 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 1.6451e-05 | 1.6451e-05 | 1.6451e-05 | 0.0 | 0.02 Other | | 0.002377 | | | 2.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44710 ave 44710 max 44710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44710 Ave neighs/atom = 385.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10703 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10703 -19.277496 -19.277496 0.00036631077 -0.0002349648 0.00036613969 0.00096775743 -19.277496 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44710 ave 44710 max 44710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44710 Ave neighs/atom = 385.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10703 -19.277496 -19.277496 0.00036631077 -0.0002349648 0.00036613969 0.00096775743 -19.277496 0 10726 -19.277496 -19.277496 -1.6662639e-06 -8.3359365e-06 -6.3328913e-06 9.670036e-06 -19.277496 0 Loop time of 0.120911 on 1 procs for 23 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2774964788 -19.2774964788 -19.2774964788 Force two-norm initial, final = 4.51926e-06 7.17116e-08 Force max component initial, final = 4.06726e-06 4.06409e-08 Final line search alpha, max atom move = 0.5 2.03205e-08 Iterations, force evaluations = 23 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11722 | 0.11722 | 0.11722 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Other | | 0.002668 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44710 ave 44710 max 44710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44710 Ave neighs/atom = 385.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10726 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10726 -19.277496 -19.277496 0.00014320712 -0.00010052126 0.00013965162 0.000390491 -19.277496 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44710 ave 44710 max 44710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44710 Ave neighs/atom = 385.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10726 -19.277496 -19.277496 0.00014320712 -0.00010052126 0.00013965162 0.000390491 -19.277496 0 10800 -19.277496 -19.277496 -4.435151e-06 -2.2317509e-06 -6.6750892e-07 -1.0406193e-05 -19.277496 0 10900 -19.277496 -19.277496 8.3171891e-08 -2.9105045e-08 5.2144941e-08 2.2647578e-07 -19.277496 0 10964 -19.277496 -19.277496 1.9592978e-09 1.9338448e-09 2.6833989e-09 1.2606498e-09 -19.277496 0 Loop time of 1.23206 on 1 procs for 238 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.2774963186 -19.2774963186 -19.2774963186 Force two-norm initial, final = 1.81488e-06 2.019e-11 Force max component initial, final = 1.64114e-06 1.12777e-11 Final line search alpha, max atom move = 1 1.12777e-11 Iterations, force evaluations = 238 475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1942 | 1.1942 | 1.1942 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099871 | 0.0099871 | 0.0099871 | 0.0 | 0.81 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Other | | 0.02769 | | | 2.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44710 ave 44710 max 44710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44710 Ave neighs/atom = 385.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10964 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10964 -19.277496 -19.277496 -7.6280215e-05 5.8357935e-05 -8.1747617e-05 -0.00020545096 -19.277496 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44710 ave 44710 max 44710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44710 Ave neighs/atom = 385.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10964 -19.277496 -19.277496 -7.6280215e-05 5.8357935e-05 -8.1747617e-05 -0.00020545096 -19.277496 0 10969 -19.277496 -19.277496 -2.3524727e-07 -1.2240801e-07 -3.5087966e-07 -2.3245412e-07 -19.277496 0 Loop time of 0.0282819 on 1 procs for 5 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.277496338 -19.277496338 -19.277496338 Force two-norm initial, final = 9.95901e-07 8.93704e-08 Force max component initial, final = 8.63462e-07 2.83605e-08 Final line search alpha, max atom move = 0.5 1.41803e-08 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027472 | 0.027472 | 0.027472 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.391e-06 | 7.391e-06 | 7.391e-06 | 0.0 | 0.03 Other | | 0.0005612 | | | 1.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44710 ave 44710 max 44710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44710 Ave neighs/atom = 385.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10969 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10969 -19.277496 -19.277496 6.5550314e-05 -4.8118111e-05 6.899116e-05 0.00017577789 -19.277496 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44710 ave 44710 max 44710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44710 Ave neighs/atom = 385.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10969 -19.277496 -19.277496 6.5550314e-05 -4.8118111e-05 6.899116e-05 0.00017577789 -19.277496 0 10982 -19.277496 -19.277496 -1.5264191e-09 1.9717545e-07 1.7041744e-07 -3.7217215e-07 -19.277496 0 Loop time of 0.0694182 on 1 procs for 13 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2774963059 -19.2774963059 -19.2774963059 Force two-norm initial, final = 8.44998e-07 5.70264e-09 Force max component initial, final = 7.38753e-07 1.72397e-09 Final line search alpha, max atom move = 0.5 8.61986e-10 Iterations, force evaluations = 13 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067362 | 0.067362 | 0.067362 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.02 Other | | 0.001498 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44710 ave 44710 max 44710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44710 Ave neighs/atom = 385.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10982 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10982 -19.277496 -19.277496 1.0495165e-05 -1.0163199e-05 1.2578753e-05 2.9069942e-05 -19.277496 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44710 ave 44710 max 44710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44710 Ave neighs/atom = 385.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10982 -19.277496 -19.277496 1.0495165e-05 -1.0163199e-05 1.2578753e-05 2.9069942e-05 -19.277496 0 10997 -19.277496 -19.277496 2.8480043e-09 -6.0669387e-08 3.1342135e-08 3.7871264e-08 -19.277496 0 Loop time of 0.0746129 on 1 procs for 15 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2774963186 -19.2774963186 -19.2774963186 Force two-norm initial, final = 1.62929e-07 4.91203e-09 Force max component initial, final = 1.22174e-07 1.72169e-09 Final line search alpha, max atom move = 0.5 8.60845e-10 Iterations, force evaluations = 15 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072353 | 0.072353 | 0.072353 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.01 Other | | 0.001654 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44710 ave 44710 max 44710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44710 Ave neighs/atom = 385.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10997 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10997 -19.277496 -19.277496 1.6656155e-06 4.1509936e-07 9.4388349e-07 3.6378636e-06 -19.277496 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44710 ave 44710 max 44710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44710 Ave neighs/atom = 385.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10997 -19.277496 -19.277496 1.6656155e-06 4.1509936e-07 9.4388349e-07 3.6378636e-06 -19.277496 0 11000 -19.277496 -19.277496 -2.4725339e-08 4.5596298e-06 -5.4716005e-06 8.377947e-07 -19.277496 0 11002 -19.277496 -19.277496 1.4055867e-09 -7.1868633e-07 8.3928216e-07 -1.1637906e-07 -19.277496 0 Loop time of 0.0283358 on 1 procs for 5 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2774963066 -19.2774963066 -19.2774963066 Force two-norm initial, final = 3.94598e-08 1.27612e-08 Force max component initial, final = 1.52891e-08 4.05136e-09 Final line search alpha, max atom move = 0.5 2.02568e-09 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027514 | 0.027514 | 0.027514 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.80 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.06 Modify | 6.4373e-06 | 6.4373e-06 | 6.4373e-06 | 0.0 | 0.02 Other | | 0.0005715 | | | 2.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44710 ave 44710 max 44710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44710 Ave neighs/atom = 385.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11002 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11002 -19.277496 -19.277496 -1.2158047e-05 9.1659108e-06 -1.2481596e-05 -3.3158456e-05 -19.277496 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44710 ave 44710 max 44710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44710 Ave neighs/atom = 385.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11002 -19.277496 -19.277496 -1.2158047e-05 9.1659108e-06 -1.2481596e-05 -3.3158456e-05 -19.277496 0 11007 -19.277496 -19.277496 -8.0011635e-09 2.168637e-08 -5.1974163e-08 6.2843026e-09 -19.277496 0 Loop time of 0.028403 on 1 procs for 5 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.2774963059 -19.2774963059 -19.2774963059 Force two-norm initial, final = 1.62686e-07 2.19314e-08 Force max component initial, final = 1.39357e-07 6.55271e-09 Final line search alpha, max atom move = 0.5 3.27636e-09 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027589 | 0.027589 | 0.027589 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.02 Other | | 0.0005727 | | | 2.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44710 ave 44710 max 44710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44710 Ave neighs/atom = 385.431 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:59 Enter the extended ID of a KIM Model: Enter a chemical element: Enter an FCC lattice constant (meters): Enter a hydrostatic pressure consistent with the lattice constant above (bars): Info: Pressure specified as zero in input. Forgoing lattice constant calculation and proceeding with lattice constant specified. *********************************************************** COMPUTING GAMMA SURFACE ***********************************************************